Daily Papers

Generative Adversarial Networks (GANs) struggle to generate structured objects like molecules and game maps. The issue is that structured objects must satisfy hard requirements (e.g., molecules must be chemically valid) that are difficult to acquire from examples alone. As a remedy, we propose Constrained Adversarial Networks (CANs), an extension of GANs in which the constraints are embedded into the model during training. This is achieved by penalizing the generator proportionally to the mass it allocates to invalid structures. In contrast to other generative models, CANs support efficient inference of valid structures (with high probability) and allows to turn on and off the learned constraints at inference time. CANs handle arbitrary logical constraints and leverage knowledge compilation techniques to efficiently evaluate the disagreement between the model and the constraints. Our setup is further extended to hybrid logical-neural constraints for capturing very complex constraints, like graph reachability. An extensive empirical analysis shows that CANs efficiently generate valid structures that are both high-quality and novel.

We introduce Image2Struct, a benchmark to evaluate vision-language models (VLMs) on extracting structure from images. Our benchmark 1) captures real-world use cases, 2) is fully automatic and does not require human judgment, and 3) is based on a renewable stream of fresh data. In Image2Struct, VLMs are prompted to generate the underlying structure (e.g., LaTeX code or HTML) from an input image (e.g., webpage screenshot). The structure is then rendered to produce an output image (e.g., rendered webpage), which is compared against the input image to produce a similarity score. This round-trip evaluation allows us to quantitatively evaluate VLMs on tasks with multiple valid structures. We create a pipeline that downloads fresh data from active online communities upon execution and evaluates the VLMs without human intervention. We introduce three domains (Webpages, LaTeX, and Musical Scores) and use five image metrics (pixel similarity, cosine similarity between the Inception vectors, learned perceptual image patch similarity, structural similarity index measure, and earth mover similarity) that allow efficient and automatic comparison between pairs of images. We evaluate Image2Struct on 14 prominent VLMs and find that scores vary widely, indicating that Image2Struct can differentiate between the performances of different VLMs. Additionally, the best score varies considerably across domains (e.g., 0.402 on sheet music vs. 0.830 on LaTeX equations), indicating that Image2Struct contains tasks of varying difficulty. For transparency, we release the full results at https://crfm.stanford.edu/helm/image2struct/v1.0.1/.

Molecular docking is a key computational tool utilized to predict the binding conformations of small molecules to protein targets, which is fundamental in the design of novel drugs. Despite recent advancements in geometric deep learning-based approaches leading to improvements in blind docking efficiency, these methods have encountered notable challenges, such as limited generalization performance on unseen proteins, the inability to concurrently address the settings of blind docking and site-specific docking, and the frequent occurrence of physical implausibilities such as inter-molecular steric clash. In this study, we introduce DeltaDock, a robust and versatile framework designed for efficient molecular docking to overcome these challenges. DeltaDock operates in a two-step process: rapid initial complex structures sampling followed by multi-scale iterative refinement of the initial structures. In the initial stage, to sample accurate structures with high efficiency, we develop a ligand-dependent binding site prediction model founded on large protein models and graph neural networks. This model is then paired with GPU-accelerated sampling algorithms. The sampled structures are updated using a multi-scale iterative refinement module that captures both protein-ligand atom-atom interactions and residue-atom interactions in the following stage. Distinct from previous geometric deep learning methods that are conditioned on the blind docking setting, DeltaDock demonstrates superior performance in both blind docking and site-specific docking settings. Comprehensive experimental results reveal that DeltaDock consistently surpasses baseline methods in terms of docking accuracy. Furthermore, it displays remarkable generalization capabilities and proficiency for predicting physically valid structures, thereby attesting to its robustness and reliability in various scenarios.

Generative models have demonstrated substantial promise in Natural Language Processing (NLP) and have found application in designing molecules, as seen in General Pretrained Transformer (GPT) models. In our efforts to develop such a tool for exploring the organic chemical space in search of potentially electro-active compounds, we present "LLamol", a single novel generative transformer model based on the LLama 2 architecture, which was trained on a 13M superset of organic compounds drawn from diverse public sources. To allow for a maximum flexibility in usage and robustness in view of potentially incomplete data, we introduce "Stochastic Context Learning" as a new training procedure. We demonstrate that the resulting model adeptly handles single- and multi-conditional organic molecule generation with up to four conditions, yet more are possible. The model generates valid molecular structures in SMILES notation while flexibly incorporating three numerical and/or one token sequence into the generative process, just as requested. The generated compounds are very satisfactory in all scenarios tested. In detail, we showcase the model's capability to utilize token sequences for conditioning, either individually or in combination with numerical properties, making LLamol a potent tool for de novo molecule design, easily expandable with new properties.

Peptide therapeutics, a major class of medicines, have achieved remarkable success across diseases such as diabetes and cancer, with landmark examples such as GLP-1 receptor agonists revolutionizing the treatment of type-2 diabetes and obesity. Despite their success, designing peptides that satisfy multiple conflicting objectives, such as target binding affinity, solubility, and membrane permeability, remains a major challenge. Classical drug development and structure-based design are ineffective for such tasks, as they fail to optimize global functional properties critical for therapeutic efficacy. Existing generative frameworks are largely limited to continuous spaces, unconditioned outputs, or single-objective guidance, making them unsuitable for discrete sequence optimization across multiple properties. To address this, we present PepTune, a multi-objective discrete diffusion model for the simultaneous generation and optimization of therapeutic peptide SMILES. Built on the Masked Discrete Language Model (MDLM) framework, PepTune ensures valid peptide structures with state-dependent masking schedules and penalty-based objectives. To guide the diffusion process, we propose a Monte Carlo Tree Search (MCTS)-based strategy that balances exploration and exploitation to iteratively refine Pareto-optimal sequences. MCTS integrates classifier-based rewards with search-tree expansion, overcoming gradient estimation challenges and data sparsity inherent to discrete spaces. Using PepTune, we generate diverse, chemically-modified peptides optimized for multiple therapeutic properties, including target binding affinity, membrane permeability, solubility, hemolysis, and non-fouling characteristics on various disease-relevant targets. In total, our results demonstrate that MCTS-guided discrete diffusion is a powerful and modular approach for multi-objective sequence design in discrete state spaces.

This paper introduces M^{3}-20M, a large-scale Multi-Modal Molecular dataset that contains over 20 million molecules. Designed to support AI-driven drug design and discovery, M^{3}-20M is 71 times more in the number of molecules than the largest existing dataset, providing an unprecedented scale that can highly benefit training or fine-tuning large (language) models with superior performance for drug design and discovery. This dataset integrates one-dimensional SMILES, two-dimensional molecular graphs, three-dimensional molecular structures, physicochemical properties, and textual descriptions collected through web crawling and generated by using GPT-3.5, offering a comprehensive view of each molecule. To demonstrate the power of M^{3}-20M in drug design and discovery, we conduct extensive experiments on two key tasks: molecule generation and molecular property prediction, using large language models including GLM4, GPT-3.5, and GPT-4. Our experimental results show that M^{3}-20M can significantly boost model performance in both tasks. Specifically, it enables the models to generate more diverse and valid molecular structures and achieve higher property prediction accuracy than the existing single-modal datasets, which validates the value and potential of M^{3}-20M in supporting AI-driven drug design and discovery. The dataset is available at https://github.com/bz99bz/M-3.

The rapid evolution of 3D content creation, encompassing both AI-powered methods and traditional workflows, is driving an unprecedented demand for automated rigging solutions that can keep pace with the increasing complexity and diversity of 3D models. We introduce UniRig, a novel, unified framework for automatic skeletal rigging that leverages the power of large autoregressive models and a bone-point cross-attention mechanism to generate both high-quality skeletons and skinning weights. Unlike previous methods that struggle with complex or non-standard topologies, UniRig accurately predicts topologically valid skeleton structures thanks to a new Skeleton Tree Tokenization method that efficiently encodes hierarchical relationships within the skeleton. To train and evaluate UniRig, we present Rig-XL, a new large-scale dataset of over 14,000 rigged 3D models spanning a wide range of categories. UniRig significantly outperforms state-of-the-art academic and commercial methods, achieving a 215% improvement in rigging accuracy and a 194% improvement in motion accuracy on challenging datasets. Our method works seamlessly across diverse object categories, from detailed anime characters to complex organic and inorganic structures, demonstrating its versatility and robustness. By automating the tedious and time-consuming rigging process, UniRig has the potential to speed up animation pipelines with unprecedented ease and efficiency. Project Page: https://zjp-shadow.github.io/works/UniRig/

Generalization to novel compound tasks under distribution shift is important for deploying transformer-based language models (LMs). This work investigates Chain-of-Thought (CoT) reasoning as a means to enhance OOD generalization. Through controlled experiments across several compound tasks, we reveal three key insights: (1) While QA-trained models achieve near-perfect in-distribution accuracy, their OOD performance degrades catastrophically, even with 10000k+ training examples; (2) the granularity of CoT data strongly correlates with generalization performance; finer-grained CoT data leads to better generalization; (3) CoT exhibits remarkable sample efficiency, matching QA performance with much less (even 80%) data. Theoretically, we demonstrate that compound tasks inherently permit shortcuts in Q-A data that misalign with true reasoning principles, while CoT forces internalization of valid dependency structures, and thus can achieve better generalization. Further, we show that transformer positional embeddings can amplify generalization by emphasizing subtask condition recurrence in long CoT sequences. Our combined theoretical and empirical analysis provides compelling evidence for CoT reasoning as a crucial training paradigm for enabling LM generalization under real-world distributional shifts for compound tasks.

Traditional drug design faces significant challenges due to inherent chemical and biological complexities, often resulting in high failure rates in clinical trials. Deep learning advancements, particularly generative models, offer potential solutions to these challenges. One promising algorithm is DrugGPT, a transformer-based model, that generates small molecules for input protein sequences. Although promising, it generates both chemically valid and invalid structures and does not incorporate the features of approved drugs, resulting in time-consuming and inefficient drug discovery. To address these issues, we introduce DrugGen, an enhanced model based on the DrugGPT structure. DrugGen is fine-tuned on approved drug-target interactions and optimized with proximal policy optimization. By giving reward feedback from protein-ligand binding affinity prediction using pre-trained transformers (PLAPT) and a customized invalid structure assessor, DrugGen significantly improves performance. Evaluation across multiple targets demonstrated that DrugGen achieves 100% valid structure generation compared to 95.5% with DrugGPT and produced molecules with higher predicted binding affinities (7.22 [6.30-8.07]) compared to DrugGPT (5.81 [4.97-6.63]) while maintaining diversity and novelty. Docking simulations further validate its ability to generate molecules targeting binding sites effectively. For example, in the case of fatty acid-binding protein 5 (FABP5), DrugGen generated molecules with superior docking scores (FABP5/11, -9.537 and FABP5/5, -8.399) compared to the reference molecule (Palmitic acid, -6.177). Beyond lead compound generation, DrugGen also shows potential for drug repositioning and creating novel pharmacophores for existing targets. By producing high-quality small molecules, DrugGen provides a high-performance medium for advancing pharmaceutical research and drug discovery.

Crystal symmetry plays a fundamental role in determining its physical, chemical, and electronic properties such as electrical and thermal conductivity, optical and polarization behavior, and mechanical strength. Almost all known crystalline materials have internal symmetry. However, this is often inadequately addressed by existing generative models, making the consistent generation of stable and symmetrically valid crystal structures a significant challenge. We introduce WyFormer, a generative model that directly tackles this by formally conditioning on space group symmetry. It achieves this by using Wyckoff positions as the basis for an elegant, compressed, and discrete structure representation. To model the distribution, we develop a permutation-invariant autoregressive model based on the Transformer encoder and an absence of positional encoding. Extensive experimentation demonstrates WyFormer's compelling combination of attributes: it achieves best-in-class symmetry-conditioned generation, incorporates a physics-motivated inductive bias, produces structures with competitive stability, predicts material properties with competitive accuracy even without atomic coordinates, and exhibits unparalleled inference speed.

In diffraction-based crystal structure analysis, thermal ellipsoids, quantified via Anisotropic Displacement Parameters (ADPs), are critical yet challenging to determine. ADPs capture atomic vibrations, reflecting thermal and structural properties, but traditional computation is often expensive. This paper introduces CartNet, a novel graph neural network (GNN) for efficiently predicting crystal properties by encoding atomic geometry into Cartesian coordinates alongside the crystal temperature. CartNet integrates a neighbour equalization technique to emphasize covalent and contact interactions, and a Cholesky-based head to ensure valid ADP predictions. We also propose a rotational SO(3) data augmentation strategy during training to handle unseen orientations. An ADP dataset with over 200,000 experimental crystal structures from the Cambridge Structural Database (CSD) was curated to validate the approach. CartNet significantly reduces computational costs and outperforms existing methods in ADP prediction by 10.87%, while delivering a 34.77% improvement over theoretical approaches. We further evaluated CartNet on other datasets covering formation energy, band gap, total energy, energy above the convex hull, bulk moduli, and shear moduli, achieving 7.71% better results on the Jarvis Dataset and 13.16% on the Materials Project Dataset. These gains establish CartNet as a state-of-the-art solution for diverse crystal property predictions. Project website and online demo: https://www.ee.ub.edu/cartnet

The last few years have seen the development of numerous deep learning-based protein-ligand docking methods. They offer huge promise in terms of speed and accuracy. However, despite claims of state-of-the-art performance in terms of crystallographic root-mean-square deviation (RMSD), upon closer inspection, it has become apparent that they often produce physically implausible molecular structures. It is therefore not sufficient to evaluate these methods solely by RMSD to a native binding mode. It is vital, particularly for deep learning-based methods, that they are also evaluated on steric and energetic criteria. We present PoseBusters, a Python package that performs a series of standard quality checks using the well-established cheminformatics toolkit RDKit. Only methods that both pass these checks and predict native-like binding modes should be classed as having "state-of-the-art" performance. We use PoseBusters to compare five deep learning-based docking methods (DeepDock, DiffDock, EquiBind, TankBind, and Uni-Mol) and two well-established standard docking methods (AutoDock Vina and CCDC Gold) with and without an additional post-prediction energy minimisation step using a molecular mechanics force field. We show that both in terms of physical plausibility and the ability to generalise to examples that are distinct from the training data, no deep learning-based method yet outperforms classical docking tools. In addition, we find that molecular mechanics force fields contain docking-relevant physics missing from deep-learning methods. PoseBusters allows practitioners to assess docking and molecular generation methods and may inspire new inductive biases still required to improve deep learning-based methods, which will help drive the development of more accurate and more realistic predictions.

Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to generate hypothetical MOFs by combining molecular building blocks in accordance with known network topologies. However, the ability of these methods to identify top-performing MOFs is often hindered by the limited diversity of the resulting chemical space. In this work, we propose MOFDiff: a coarse-grained (CG) diffusion model that generates CG MOF structures through a denoising diffusion process over the coordinates and identities of the building blocks. The all-atom MOF structure is then determined through a novel assembly algorithm. Equivariant graph neural networks are used for the diffusion model to respect the permutational and roto-translational symmetries. We comprehensively evaluate our model's capability to generate valid and novel MOF structures and its effectiveness in designing outstanding MOF materials for carbon capture applications with molecular simulations.

Many complicated network problems can be easily understood on small networks. Difficulties arise when small networks are combined into larger ones. Fortunately, the mathematical theory of sheaves was constructed to address just this kind of situation; it extends locally-defined structures to globally valid inferences by way of consistency relations. This paper exhibits examples in network monitoring and filter hardware where sheaves have useful descriptive power.

Recent advancements in conversational large language models (LLMs), such as ChatGPT, have demonstrated remarkable promise in various domains, including drug discovery. However, existing works mainly focus on investigating the capabilities of conversational LLMs on chemical reaction and retrosynthesis. While drug editing, a critical task in the drug discovery pipeline, remains largely unexplored. To bridge this gap, we propose ChatDrug, a framework to facilitate the systematic investigation of drug editing using LLMs. ChatDrug jointly leverages a prompt module, a retrieval and domain feedback (ReDF) module, and a conversation module to streamline effective drug editing. We empirically show that ChatDrug reaches the best performance on 33 out of 39 drug editing tasks, encompassing small molecules, peptides, and proteins. We further demonstrate, through 10 case studies, that ChatDrug can successfully identify the key substructures (e.g., the molecule functional groups, peptide motifs, and protein structures) for manipulation, generating diverse and valid suggestions for drug editing. Promisingly, we also show that ChatDrug can offer insightful explanations from a domain-specific perspective, enhancing interpretability and enabling informed decision-making. This research sheds light on the potential of ChatGPT and conversational LLMs for drug editing. It paves the way for a more efficient and collaborative drug discovery pipeline, contributing to the advancement of pharmaceutical research and development.

The Abstraction and Reasoning Corpus (ARC) is a general artificial intelligence benchmark that poses difficulties for pure machine learning methods due to its requirement for fluid intelligence with a focus on reasoning and abstraction. In this work, we introduce an ARC solver, Generalized Planning for Abstract Reasoning (GPAR). It casts an ARC problem as a generalized planning (GP) problem, where a solution is formalized as a planning program with pointers. We express each ARC problem using the standard Planning Domain Definition Language (PDDL) coupled with external functions representing object-centric abstractions. We show how to scale up GP solvers via domain knowledge specific to ARC in the form of restrictions over the actions model, predicates, arguments and valid structure of planning programs. Our experiments demonstrate that GPAR outperforms the state-of-the-art solvers on the object-centric tasks of the ARC, showing the effectiveness of GP and the expressiveness of PDDL to model ARC problems. The challenges provided by the ARC benchmark motivate research to advance existing GP solvers and understand new relations with other planning computational models. Code is available at github.com/you68681/GPAR.

We give a conceptual treatment of the notion of joints, marginals, and independence in the setting of categorical probability. This is achieved by endowing the usual probability monads (like the Giry monad) with a monoidal and an opmonoidal structure, mutually compatible (i.e. a bimonoidal structure). If the underlying monoidal category is cartesian monoidal, a bimonoidal structure is given uniquely by a commutative strength. However, if the underlying monoidal category is not cartesian monoidal, a strength is not enough to guarantee all the desired properties of joints and marginals. A bimonoidal structure is then the correct requirement for the more general case. We explain the theory and the operational interpretation, with the help of the graphical calculus for monoidal categories. We give a definition of stochastic independence based on the bimonoidal structure, compatible with the intuition and with other approaches in the literature for cartesian monoidal categories. We then show as an example that the Kantorovich monad on the category of complete metric spaces is a bimonoidal monad for a non-cartesian monoidal structure.

Since long, corporations are looking for knowledge sources which can provide structured description of data and can focus on meaning and shared understanding. Structures which can facilitate open world assumptions and can be flexible enough to incorporate and recognize more than one name for an entity. A source whose major purpose is to facilitate human communication and interoperability. Clearly, databases fail to provide these features and ontologies have emerged as an alternative choice, but corporations working on same domain tend to make different ontologies. The problem occurs when they want to share their data/knowledge. Thus we need tools to merge ontologies into one. This task is termed as ontology matching. This is an emerging area and still we have to go a long way in having an ideal matcher which can produce good results. In this paper we have shown a framework to matching ontologies using graphs.

JSON Schema is an important, evolving standard schema language for families of JSON documents. It is based on a complex combination of structural and Boolean assertions, and features negation and recursion. The static analysis of JSON Schema documents comprises practically relevant problems, including schema satisfiability, inclusion, and equivalence. These three problems can be reduced to witness generation: given a schema, generate an element of the schema, if it exists, and report failure otherwise. Schema satisfiability, inclusion, and equivalence have been shown to be decidable, by reduction to reachability in alternating tree automata. However, no witness generation algorithm has yet been formally described. We contribute a first, direct algorithm for JSON Schema witness generation. We study its effectiveness and efficiency, in experiments over several schema collections, including thousands of real-world schemas. Our focus is on the completeness of the language, where we only exclude the uniqueItems operator, and on the ability of the algorithm to run in a reasonable time on a large set of real-world examples, despite the exponential complexity of the underlying problem.

The discovery of novel materials and functional molecules can help to solve some of society's most urgent challenges, ranging from efficient energy harvesting and storage to uncovering novel pharmaceutical drug candidates. Traditionally matter engineering -- generally denoted as inverse design -- was based massively on human intuition and high-throughput virtual screening. The last few years have seen the emergence of significant interest in computer-inspired designs based on evolutionary or deep learning methods. The major challenge here is that the standard strings molecular representation SMILES shows substantial weaknesses in that task because large fractions of strings do not correspond to valid molecules. Here, we solve this problem at a fundamental level and introduce SELFIES (SELF-referencIng Embedded Strings), a string-based representation of molecules which is 100\% robust. Every SELFIES string corresponds to a valid molecule, and SELFIES can represent every molecule. SELFIES can be directly applied in arbitrary machine learning models without the adaptation of the models; each of the generated molecule candidates is valid. In our experiments, the model's internal memory stores two orders of magnitude more diverse molecules than a similar test with SMILES. Furthermore, as all molecules are valid, it allows for explanation and interpretation of the internal working of the generative models.

Evaluation is the baton for the development of large language models. Current evaluations typically employ a single-item assessment paradigm for each atomic test objective, which struggles to discern whether a model genuinely possesses the required capabilities or merely memorizes/guesses the answers to specific questions. To this end, we propose a novel evaluation framework referred to as StructEval. Starting from an atomic test objective, StructEval deepens and broadens the evaluation by conducting a structured assessment across multiple cognitive levels and critical concepts, and therefore offers a comprehensive, robust and consistent evaluation for LLMs. Experiments on three widely-used benchmarks demonstrate that StructEval serves as a reliable tool for resisting the risk of data contamination and reducing the interference of potential biases, thereby providing more reliable and consistent conclusions regarding model capabilities. Our framework also sheds light on the design of future principled and trustworthy LLM evaluation protocols.

We show how to "compile" human-readable programs into standard decoder-only transformer models. Our compiler, Tracr, generates models with known structure. This structure can be used to design experiments. For example, we use it to study "superposition" in transformers that execute multi-step algorithms. Additionally, the known structure of Tracr-compiled models can serve as ground-truth for evaluating interpretability methods. Commonly, because the "programs" learned by transformers are unknown it is unclear whether an interpretation succeeded. We demonstrate our approach by implementing and examining programs including computing token frequencies, sorting, and parenthesis checking. We provide an open-source implementation of Tracr at https://github.com/google-deepmind/tracr.

Novel View Synthesis (NVS), which tries to produce a realistic image at the target view given source view images and their corresponding poses, is a fundamental problem in 3D Vision. As this task is heavily under-constrained, some recent work, like Zero123, tries to solve this problem with generative modeling, specifically using pre-trained diffusion models. Although this strategy generalizes well to new scenes, compared to neural radiance field-based methods, it offers low levels of flexibility. For example, it can only accept a single-view image as input, despite realistic applications often offering multiple input images. This is because the source-view images and corresponding poses are processed separately and injected into the model at different stages. Thus it is not trivial to generalize the model into multi-view source images, once they are available. To solve this issue, we try to process each pose image pair separately and then fuse them as a unified visual representation which will be injected into the model to guide image synthesis at the target-views. However, inconsistency and computation costs increase as the number of input source-view images increases. To solve these issues, the Multi-view Cross Former module is proposed which maps variable-length input data to fix-size output data. A two-stage training strategy is introduced to further improve the efficiency during training time. Qualitative and quantitative evaluation over multiple datasets demonstrates the effectiveness of the proposed method against previous approaches. The code will be released according to the acceptance.

In order to properly train a machine learning model, data must be properly collected. To guarantee a proper data collection, verifying that the collected data set holds certain properties is a possible solution. For example, guaranteeing that the data set contains samples across the whole input space, or that the data set is balanced w.r.t. different classes. We present a formal approach for verifying a set of arbitrarily stated properties over a data set. The proposed approach relies on the transformation of the data set into a first order logic formula, which can be later verified w.r.t. the different properties also stated in the same logic. A prototype tool, which uses the z3 solver, has been developed; the prototype can take as an input a set of properties stated in a formal language and formally verify a given data set w.r.t. to the given set of properties. Preliminary experimental results show the feasibility and performance of the proposed approach, and furthermore the flexibility for expressing properties of interest.

Deep-learning (DL) compilers such as TVM and TensorRT are increasingly being used to optimize deep neural network (DNN) models to meet performance, resource utilization and other requirements. Bugs in these compilers can result in models whose semantics differ from the original ones, producing incorrect results that corrupt the correctness of downstream applications. However, finding bugs in these compilers is challenging due to their complexity. In this work, we propose a new fuzz testing approach for finding bugs in deep-learning compilers. Our core approach consists of (i) generating diverse yet valid DNN test models that can exercise a large part of the compiler's transformation logic using light-weight operator specifications; (ii) performing gradient-based search to find model inputs that avoid any floating-point exceptional values during model execution, reducing the chance of missed bugs or false alarms; and (iii) using differential testing to identify bugs. We implemented this approach in NNSmith which has found 72 new bugs for TVM, TensorRT, ONNXRuntime, and PyTorch to date. Of these 58 have been confirmed and 51 have been fixed by their respective project maintainers.

The commonsense understanding and validation remains a challenging task in the field of natural language understanding. Therefore, several research papers have been published that studied the capability of proposed systems to evaluate the models ability to validate commonsense in text. In this paper, we present a benchmark Arabic dataset for commonsense understanding and validation as well as a baseline research and models trained using the same dataset. To the best of our knowledge, this dataset is considered as the first in the field of Arabic text commonsense validation. The dataset is distributed under the Creative Commons BY-SA 4.0 license and can be found on GitHub.

Deep learning methods for image quality assessment (IQA) are limited due to the small size of existing datasets. Extensive datasets require substantial resources both for generating publishable content and annotating it accurately. We present a systematic and scalable approach to creating KonIQ-10k, the largest IQA dataset to date, consisting of 10,073 quality scored images. It is the first in-the-wild database aiming for ecological validity, concerning the authenticity of distortions, the diversity of content, and quality-related indicators. Through the use of crowdsourcing, we obtained 1.2 million reliable quality ratings from 1,459 crowd workers, paving the way for more general IQA models. We propose a novel, deep learning model (KonCept512), to show an excellent generalization beyond the test set (0.921 SROCC), to the current state-of-the-art database LIVE-in-the-Wild (0.825 SROCC). The model derives its core performance from the InceptionResNet architecture, being trained at a higher resolution than previous models (512x384). Correlation analysis shows that KonCept512 performs similar to having 9 subjective scores for each test image.

We formalize constraint-based structure learning of the "true" causal graph from observed data when unobserved variables are also existent. We provide conditions for a "natural" family of constraint-based structure-learning algorithms that output graphs that are Markov equivalent to the causal graph. Under the faithfulness assumption, this natural family contains all exact structure-learning algorithms. We also provide a set of assumptions, under which any natural structure-learning algorithm outputs Markov equivalent graphs to the causal graph. These assumptions can be thought of as a relaxation of faithfulness, and most of them can be directly tested from (the underlying distribution) of the data, particularly when one focuses on structural causal models. We specialize the definitions and results for structural causal models.

Foundation models applied to bio-molecular space hold promise to accelerate drug discovery. Molecular representation is key to building such models. Previous works have typically focused on a single representation or view of the molecules. Here, we develop a multi-view foundation model approach, that integrates molecular views of graph, image and text. Single-view foundation models are each pre-trained on a dataset of up to 200M molecules and then aggregated into combined representations. Our multi-view model is validated on a diverse set of 18 tasks, encompassing ligand-protein binding, molecular solubility, metabolism and toxicity. We show that the multi-view models perform robustly and are able to balance the strengths and weaknesses of specific views. We then apply this model to screen compounds against a large (>100 targets) set of G Protein-Coupled receptors (GPCRs). From this library of targets, we identify 33 that are related to Alzheimer's disease. On this subset, we employ our model to identify strong binders, which are validated through structure-based modeling and identification of key binding motifs.

This document serves as an overview of the different mechanisms and areas of governance in the BigCode project. It aims to support transparency by providing relevant information about choices that were made during the project to the broader public, and to serve as an example of intentional governance of an open research project that future endeavors can leverage to shape their own approach. The first section, Project Structure, covers the project organization, its stated goals and values, its internal decision processes, and its funding and resources. The second section, Data and Model Governance, covers decisions relating to the questions of data subject consent, privacy, and model release.

The ideal LLM content moderation system would be both structurally interpretable (so its decisions can be explained to users) and steerable (to reflect a community's values or align to safety standards). However, current systems fall short on both of these dimensions. To address this gap, we present SafetyAnalyst, a novel LLM safety moderation framework. Given a prompt, SafetyAnalyst creates a structured "harm-benefit tree," which identifies 1) the actions that could be taken if a compliant response were provided, 2) the harmful and beneficial effects of those actions (along with their likelihood, severity, and immediacy), and 3) the stakeholders that would be impacted by those effects. It then aggregates this structured representation into a harmfulness score based on a parameterized set of safety preferences, which can be transparently aligned to particular values. Using extensive harm-benefit features generated by SOTA LLMs on 19k prompts, we fine-tuned an open-weight LM to specialize in generating harm-benefit trees through symbolic knowledge distillation. On a comprehensive set of prompt safety benchmarks, we show that our system (average F1=0.75) outperforms existing LLM safety moderation systems (average F1<0.72) on prompt harmfulness classification, while offering the additional advantages of interpretability and steerability.

The strive to make AI applications "safe" has led to the development of safety-measures as the main or even sole normative requirement of their permissible use. Similar can be attested to the latest version of chatbots, such as chatGPT. In this view, if they are "safe", they are supposed to be permissible to deploy. This approach, which we call "safety-normativity", is rather limited in solving the emerging issues that chatGPT and other chatbots have caused thus far. In answering this limitation, in this paper we argue for limiting chatbots in the range of topics they can chat about according to the normative concept of appropriateness. We argue that rather than looking for "safety" in a chatbot's utterances to determine what they may and may not say, we ought to assess those utterances according to three forms of appropriateness: technical-discursive, social, and moral. We then spell out what requirements for chatbots follow from these forms of appropriateness to avoid the limits of previous accounts: positionality, acceptability, and value alignment (PAVA). With these in mind, we may be able to determine what a chatbot may and may not say. Lastly, one initial suggestion is to use challenge sets, specifically designed for appropriateness, as a validation method.

We present an open-source database of superconducting quantum device designs that may be used as the starting point for customized devices. Each design can be generated programmatically using the open-source Qiskit Metal package, and simulated using finite-element electromagnetic solvers. We present a robust workflow for achieving high accuracy on design simulations. Many designs in the database are experimentally validated, showing excellent agreement between simulated and measured parameters. Our database includes a front-end interface that allows users to generate ``best-guess'' designs based on desired circuit parameters. This project lowers the barrier to entry for research groups seeking to make a new class of devices by providing them a well-characterized starting point from which to refine their designs.

As AI systems become more advanced, companies and regulators will make difficult decisions about whether it is safe to train and deploy them. To prepare for these decisions, we investigate how developers could make a 'safety case,' which is a structured rationale that AI systems are unlikely to cause a catastrophe. We propose a framework for organizing a safety case and discuss four categories of arguments to justify safety: total inability to cause a catastrophe, sufficiently strong control measures, trustworthiness despite capability to cause harm, and -- if AI systems become much more powerful -- deference to credible AI advisors. We evaluate concrete examples of arguments in each category and outline how arguments could be combined to justify that AI systems are safe to deploy.

We provide here a dataset for tasks related to natural language understanding and natural language inference. The dataset contains logical puzzles in natural language from three domains: comparing puzzles, knighs and knaves, and zebra puzzles. Each puzzle is associated with the entire set of atomic questions that can be generated based on the relations and individuals occurring in the text. For each question we provide the correct answer: entailment, contradiction or ambiguity. The answer's correctness is verified against theorem provers. Good puzzles have two properties: (i) each piece of information is necessary and (ii) no unnecessary information is provided. These properties make puzzles interesting candidates for machine comprehension tasks.

Studies have underscored how, regardless of the recent breakthrough and swift advances in AI research, even state-of-the-art Large Language models (LLMs) continue to struggle when performing logical and mathematical reasoning. The results seem to suggest that LLMs still work as (highly advanced) data pattern identifiers, scoring poorly when attempting to generalise and solve reasoning problems the models have never previously seen or that are not close to samples presented in their training data. To address this compelling concern, this paper makes use of the notion of critical questions from the literature on argumentation theory, focusing in particular on Toulmin's model of argumentation. We show that employing these critical questions can improve the reasoning capabilities of LLMs. By probing the rationale behind the models' reasoning process, the LLM can assess whether some logical mistake is occurring and correct it before providing the final reply to the user prompt. The underlying idea is drawn from the gold standard of any valid argumentative procedure: the conclusion is valid if it is entailed by accepted premises. Or, to paraphrase such Aristotelian principle in a real-world approximation, characterised by incomplete information and presumptive logic, the conclusion is valid if not proved otherwise. This approach successfully steers the models' output through a reasoning pipeline, resulting in better performance against the baseline and its Chain-of-Thought (CoT) implementation. To this end, an extensive evaluation of the proposed approach on the MT-Bench Reasoning and Math tasks across a range of LLMs is provided.

In this paper, we propose an efficient and accurate streaming speech recognition model based on the FastConformer architecture. We adapted the FastConformer architecture for streaming applications through: (1) constraining both the look-ahead and past contexts in the encoder, and (2) introducing an activation caching mechanism to enable the non-autoregressive encoder to operate autoregressively during inference. The proposed model is thoughtfully designed in a way to eliminate the accuracy disparity between the train and inference time which is common for many streaming models. Furthermore, our proposed encoder works with various decoder configurations including Connectionist Temporal Classification (CTC) and RNN-Transducer (RNNT) decoders. Additionally, we introduced a hybrid CTC/RNNT architecture which utilizes a shared encoder with both a CTC and RNNT decoder to boost the accuracy and save computation. We evaluate the proposed model on LibriSpeech dataset and a multi-domain large scale dataset and demonstrate that it can achieve better accuracy with lower latency and inference time compared to a conventional buffered streaming model baseline. We also showed that training a model with multiple latencies can achieve better accuracy than single latency models while it enables us to support multiple latencies with a single model. Our experiments also showed the hybrid architecture would not only speedup the convergence of the CTC decoder but also improves the accuracy of streaming models compared to single decoder models.

Study of urban form is an important area of research in urban planning/design that contributes to our understanding of how cities function and evolve. However, classical approaches are based on very limited observations and inconsistent methods. As an alternative, availability of massive urban data collections such as Open Street Map from the one hand and the recent advancements in machine learning methods such as deep learning techniques on the other have opened up new possibilities to automatically investigate urban forms at the global scale. In this work for the first time, by collecting a large data set of street networks in more than one million cities, towns and villages all over the world, we trained a deep convolutional auto-encoder, that automatically learns the hierarchical structures of urban forms and represents them via dense and comparable vectors. We showed how the learned urban vectors could be used for different investigations. Using the learned urban vectors, one is able to easily find and compare similar urban forms all over the world, considering their overall spatial structure and other factors such as orientation, graphical structure, and density and partial deformations. Further cluster analysis reveals the distribution of the main patterns of urban forms all over the planet.

Causal effect estimation from observational data is fundamental across various applications. However, selecting an appropriate estimator from dozens of specialized methods demands substantial manual effort and domain expertise. We present CausalPFN, a single transformer that amortizes this workflow: trained once on a large library of simulated data-generating processes that satisfy ignorability, it infers causal effects for new observational datasets out-of-the-box. CausalPFN combines ideas from Bayesian causal inference with the large-scale training protocol of prior-fitted networks (PFNs), learning to map raw observations directly to causal effects without any task-specific adjustment. Our approach achieves superior average performance on heterogeneous and average treatment effect estimation benchmarks (IHDP, Lalonde, ACIC). Moreover, it shows competitive performance for real-world policy making on uplift modeling tasks. CausalPFN provides calibrated uncertainty estimates to support reliable decision-making based on Bayesian principles. This ready-to-use model does not require any further training or tuning and takes a step toward automated causal inference (https://github.com/vdblm/CausalPFN).

The rapid advancement of Large Language Models (LLMs) has outpaced traditional evaluation methods. Static benchmarks fail to capture the depth and breadth of LLM capabilities and eventually become obsolete, while most dynamic approaches either rely too heavily on LLM-based evaluation or remain constrained by predefined test sets. We introduce Prism, a flexible, dynamic benchmarking framework designed for comprehensive LLM assessment. Prism builds on three key components: (1) a tree-based state representation that models evaluation as a Markov Decision Process, (2) a Monte Carlo Tree Search algorithm adapted to uncover challenging evaluation scenarios, and (3) a multi-agent evaluation pipeline that enables simultaneous assessment of diverse capabilities. To ensure robust evaluation, Prism integrates structural measurements of tree exploration patterns with performance metrics across difficulty levels, providing detailed diagnostics of error patterns, test coverage, and solution approaches. Through extensive experiments on five state-of-the-art LLMs, we analyze how model architecture and scale influence code generation performance across varying task difficulties. Our results demonstrate Prism's effectiveness as a dynamic benchmark that evolves with model advancements while offering deeper insights into their limitations.

Physical reasoning, which involves the interpretation, understanding, and prediction of object behavior in dynamic environments, remains a significant challenge for current Vision-Language Models (VLMs). In this work, we propose two methods to enhance VLMs' physical reasoning capabilities using simulated data. First, we fine-tune a pre-trained VLM using question-answer (QA) pairs generated from simulations relevant to physical reasoning tasks. Second, we introduce Physics Context Builders (PCBs), specialized VLMs fine-tuned to create scene descriptions enriched with physical properties and processes. During physical reasoning tasks, these PCBs can be leveraged as context to assist a Large Language Model (LLM) to improve its performance. We evaluate both of our approaches using multiple benchmarks, including a new stability detection QA dataset called Falling Tower, which includes both simulated and real-world scenes, and CLEVRER. We demonstrate that a small QA fine-tuned VLM can significantly outperform larger state-of-the-art foundational models. We also show that integrating PCBs boosts the performance of foundational LLMs on physical reasoning tasks. Using the real-world scenes from the Falling Tower dataset, we also validate the robustness of both approaches in Sim2Real transfer. Our results highlight the utility that simulated data can have in the creation of learning systems capable of advanced physical reasoning.

The rapid evolution of artificial intelligence (AI), especially in the domain of Large Language Models (LLMs) and generative AI, has opened new avenues for application across various fields, yet its role in business education remains underexplored. This study introduces the first benchmark to assess the performance of seven major LLMs, OpenAI's models (GPT-3.5 Turbo, GPT-4, and GPT-4 Turbo), Google's models (PaLM 2, Gemini 1.0 Pro), and Anthropic's models (Claude 2 and Claude 2.1), on the GMAT, which is a key exam in the admission process for graduate business programs. Our analysis shows that most LLMs outperform human candidates, with GPT-4 Turbo not only outperforming the other models but also surpassing the average scores of graduate students at top business schools. Through a case study, this research examines GPT-4 Turbo's ability to explain answers, evaluate responses, identify errors, tailor instructions, and generate alternative scenarios. The latest LLM versions, GPT-4 Turbo, Claude 2.1, and Gemini 1.0 Pro, show marked improvements in reasoning tasks compared to their predecessors, underscoring their potential for complex problem-solving. While AI's promise in education, assessment, and tutoring is clear, challenges remain. Our study not only sheds light on LLMs' academic potential but also emphasizes the need for careful development and application of AI in education. As AI technology advances, it is imperative to establish frameworks and protocols for AI interaction, verify the accuracy of AI-generated content, ensure worldwide access for diverse learners, and create an educational environment where AI supports human expertise. This research sets the stage for further exploration into the responsible use of AI to enrich educational experiences and improve exam preparation and assessment methods.

We explain how the simplicial higher-order unstable homotopy operations defined in [BBS2] may be composed and inserted one in another, thus forming a coherent if complicated algebraic structure.

Detecting plagiarism involves finding similar items in two different sources. In this article, we propose a novel method for detecting plagiarism that is based on attention mechanism-based long short-term memory (LSTM) and bidirectional encoder representations from transformers (BERT) word embedding, enhanced with optimized differential evolution (DE) method for pre-training and a focal loss function for training. BERT could be included in a downstream task and fine-tuned as a task-specific BERT can be included in a downstream task and fine-tuned as a task-specific structure, while the trained BERT model is capable of detecting various linguistic characteristics. Unbalanced classification is one of the primary issues with plagiarism detection. We suggest a focal loss-based training technique that carefully learns minority class instances to solve this. Another issue that we tackle is the training phase itself, which typically employs gradient-based methods like back-propagation for the learning process and thus suffers from some drawbacks, including sensitivity to initialization. To initiate the BP process, we suggest a novel DE algorithm that makes use of a clustering-based mutation operator. Here, a winning cluster is identified for the current DE population, and a fresh updating method is used to produce potential answers. We evaluate our proposed approach on three benchmark datasets ( MSRP, SNLI, and SemEval2014) and demonstrate that it performs well when compared to both conventional and population-based methods.

Identifying the intent of a citation in scientific papers (e.g., background information, use of methods, comparing results) is critical for machine reading of individual publications and automated analysis of the scientific literature. We propose structural scaffolds, a multitask model to incorporate structural information of scientific papers into citations for effective classification of citation intents. Our model achieves a new state-of-the-art on an existing ACL anthology dataset (ACL-ARC) with a 13.3% absolute increase in F1 score, without relying on external linguistic resources or hand-engineered features as done in existing methods. In addition, we introduce a new dataset of citation intents (SciCite) which is more than five times larger and covers multiple scientific domains compared with existing datasets. Our code and data are available at: https://github.com/allenai/scicite.

Convolutional Neural Networks (CNN) have been regarded as a powerful class of models for image recognition problems. Nevertheless, it is not trivial when utilizing a CNN for learning spatio-temporal video representation. A few studies have shown that performing 3D convolutions is a rewarding approach to capture both spatial and temporal dimensions in videos. However, the development of a very deep 3D CNN from scratch results in expensive computational cost and memory demand. A valid question is why not recycle off-the-shelf 2D networks for a 3D CNN. In this paper, we devise multiple variants of bottleneck building blocks in a residual learning framework by simulating 3times3times3 convolutions with 1times3times3 convolutional filters on spatial domain (equivalent to 2D CNN) plus 3times1times1 convolutions to construct temporal connections on adjacent feature maps in time. Furthermore, we propose a new architecture, named Pseudo-3D Residual Net (P3D ResNet), that exploits all the variants of blocks but composes each in different placement of ResNet, following the philosophy that enhancing structural diversity with going deep could improve the power of neural networks. Our P3D ResNet achieves clear improvements on Sports-1M video classification dataset against 3D CNN and frame-based 2D CNN by 5.3% and 1.8%, respectively. We further examine the generalization performance of video representation produced by our pre-trained P3D ResNet on five different benchmarks and three different tasks, demonstrating superior performances over several state-of-the-art techniques.

Task-oriented dialogue is difficult in part because it involves understanding user intent, collecting information from the user, executing API calls, and generating helpful and fluent responses. However, for complex tasks one must also correctly do all of these things over multiple steps, and in a specific order. While large pre-trained language models can be fine-tuned end-to-end to create multi-step task-oriented dialogue agents that generate fluent text, our experiments confirm that this approach alone cannot reliably perform new multi-step tasks that are unseen during training. To address these limitations, we augment the dialogue contexts given to text2text transformers with known valid workflow names and action plans. Action plans consist of sequences of actions required to accomplish a task, and are encoded as simple sequences of keywords (e.g. verify-identity, pull-up-account, reset-password, etc.). We perform extensive experiments on the Action-Based Conversations Dataset (ABCD) with T5-small, base and large models, and show that such models: a) are able to more readily generalize to unseen workflows by following the provided plan, and b) are able to generalize to executing unseen actions if they are provided in the plan. In contrast, models are unable to fully accomplish new multi-step tasks when they are not provided action plan information, even when given new valid workflow names.

Large Language Models (LLMs) rely on instruction samples for alignment, but creating these datasets poses challenges, particularly in expert-dependent tasks like coding, which can be cost-prohibitive. One approach to mitigate these challenges is synthesizing data using another LLM. In this paper, we introduce a scalable method for generating synthetic instructions to enhance the code generation capability of LLMs. The proposed algorithm, Genetic-Instruct, mimics evolutionary processes, utilizing self-instruction to create numerous synthetic samples from a limited number of seeds. Genetic-Instruct is designed for efficient scaling of the generation process. Fine-tuning multiple coding LLMs with the synthetic samples demonstrates a significant improvement in their code generation accuracy compared to the baselines.

Large language models predominantly reflect Western cultures, largely due to the dominance of English-centric training data. This imbalance presents a significant challenge, as LLMs are increasingly used across diverse contexts without adequate evaluation of their cultural competence in non-English languages, including Persian. To address this gap, we introduce PerCul, a carefully constructed dataset designed to assess the sensitivity of LLMs toward Persian culture. PerCul features story-based, multiple-choice questions that capture culturally nuanced scenarios. Unlike existing benchmarks, PerCul is curated with input from native Persian annotators to ensure authenticity and to prevent the use of translation as a shortcut. We evaluate several state-of-the-art multilingual and Persian-specific LLMs, establishing a foundation for future research in cross-cultural NLP evaluation. Our experiments demonstrate a 11.3% gap between best closed source model and layperson baseline while the gap increases to 21.3% by using the best open-weight model. You can access the dataset from here: https://huggingface.co/datasets/teias-ai/percul

LLMs such as ChatGPT and PaLM can be utilized to train on a new language and revitalize low-resource languages. However, it is evidently very costly to pretrain pr fine-tune LLMs to adopt new languages. Another challenge is the limitation of benchmark datasets and the metrics used to measure the performance of models in multilingual settings. This paper proposes cost-effective solutions to both of the aforementioned challenges. We introduce the Multilingual Instruction-Tuning Dataset (MITS), which is comprised of the translation of Alpaca-52K, Dolly-15K, and Vicuna Benchmark in 132 languages. Also, we propose a new method called TaCo: Translation-Assisted Cross-Linguality, which make uses of translation in a chain-of-thought process to instruction-tune LLMs on a new languages through a curriculum learning process. As a proof of concept, we experimented with the instruction-tuned Guanaco-33B model and performed further instruction tuning using the TaCo method in three low-resource languages and one high-resource language. Our results show that the TaCo method impresses the GPT-4 with 82% for a low-resource language in the Vicuna Benchmark dataset, and boosts performance by double in contrast to the performance of instruction tuning only. Our results show that TaCo is a promising method for creating multilingual LLMs, even for low-resource languages. We have released our datasets and the model adapters, and encourage the research community to make use of these resources towards advancing work on multilingual LLMs.

Pitch estimation is an essential step of many speech processing algorithms, including speech coding, synthesis, and enhancement. Recently, pitch estimators based on deep neural networks (DNNs) have have been outperforming well-established DSP-based techniques. Unfortunately, these new estimators can be impractical to deploy in real-time systems, both because of their relatively high complexity, and the fact that some require significant lookahead. We show that a hybrid estimator using a small deep neural network (DNN) with traditional DSP-based features can match or exceed the performance of pure DNN-based models, with a complexity and algorithmic delay comparable to traditional DSP-based algorithms. We further demonstrate that this hybrid approach can provide benefits for a neural vocoding task.

Dialogue state tracking is an essential part of goal-oriented dialogue systems, while most of these state tracking models often fail to handle unseen services. In this paper, we propose SGD-QA, a simple and extensible model for schema-guided dialogue state tracking based on a question answering approach. The proposed multi-pass model shares a single encoder between the domain information and dialogue utterance. The domain's description represents the query and the dialogue utterance serves as the context. The model improves performance on unseen services by at least 1.6x compared to single-pass baseline models on the SGD dataset. SGD-QA shows competitive performance compared to state-of-the-art multi-pass models while being significantly more efficient in terms of memory consumption and training performance. We provide a thorough discussion on the model with ablation study and error analysis.

Token-level code completion is one of the most critical features in modern Integrated Development Environments (IDEs). It assists developers by suggesting relevant identifiers and APIs during coding. While completions are typically derived from static analysis, their usefulness depends heavily on how they are ranked, as correct predictions buried deep in the list are rarely seen by users. Most current systems rely on hand-crafted heuristics or lightweight machine learning models trained on user logs, which can be further improved to capture context information and generalize across projects and coding styles. In this work, we propose a new scoring approach to ranking static completions using language models in a lightweight and model-agnostic way. Our method organizes all valid completions into a prefix tree and performs a single greedy decoding pass to collect token-level scores across the tree. This enables a precise token-aware ranking without needing beam search, prompt engineering, or model adaptations. The approach is fast, architecture-agnostic, and compatible with already deployed models for code completion. These findings highlight a practical and effective pathway for integrating language models into already existing tools within IDEs, and ultimately providing smarter and more responsive developer assistance.

Breast cancer survival prediction in computational pathology presents a remarkable challenge due to tumor heterogeneity. For instance, different regions of the same tumor in the pathology image can show distinct morphological and molecular characteristics. This makes it difficult to extract representative features from whole slide images (WSIs) that truly reflect the tumor's aggressive potential and likely survival outcomes. In this paper, we present PathoHR, a novel pipeline for accurate breast cancer survival prediction that enhances any size of pathological images to enable more effective feature learning. Our approach entails (1) the incorporation of a plug-and-play high-resolution Vision Transformer (ViT) to enhance patch-wise WSI representation, enabling more detailed and comprehensive feature extraction, (2) the systematic evaluation of multiple advanced similarity metrics for comparing WSI-extracted features, optimizing the representation learning process to better capture tumor characteristics, (3) the demonstration that smaller image patches enhanced follow the proposed pipeline can achieve equivalent or superior prediction accuracy compared to raw larger patches, while significantly reducing computational overhead. Experimental findings valid that PathoHR provides the potential way of integrating enhanced image resolution with optimized feature learning to advance computational pathology, offering a promising direction for more accurate and efficient breast cancer survival prediction. Code will be available at https://github.com/AIGeeksGroup/PathoHR.

Residual neural networks are state-of-the-art deep learning models. Their continuous-depth analog, neural ordinary differential equations (ODEs), are also widely used. Despite their success, the link between the discrete and continuous models still lacks a solid mathematical foundation. In this article, we take a step in this direction by establishing an implicit regularization of deep residual networks towards neural ODEs, for nonlinear networks trained with gradient flow. We prove that if the network is initialized as a discretization of a neural ODE, then such a discretization holds throughout training. Our results are valid for a finite training time, and also as the training time tends to infinity provided that the network satisfies a Polyak-Lojasiewicz condition. Importantly, this condition holds for a family of residual networks where the residuals are two-layer perceptrons with an overparameterization in width that is only linear, and implies the convergence of gradient flow to a global minimum. Numerical experiments illustrate our results.

In computational social science (CSS), researchers analyze documents to explain social and political phenomena. In most scenarios, CSS researchers first obtain labels for documents and then explain labels using interpretable regression analyses in the second step. One increasingly common way to annotate documents cheaply at scale is through large language models (LLMs). However, like other scalable ways of producing annotations, such surrogate labels are often imperfect and biased. We present a new algorithm for using imperfect annotation surrogates for downstream statistical analyses while guaranteeing statistical properties -- like asymptotic unbiasedness and proper uncertainty quantification -- which are fundamental to CSS research. We show that direct use of surrogate labels in downstream statistical analyses leads to substantial bias and invalid confidence intervals, even with high surrogate accuracy of 80-90%. To address this, we build on debiased machine learning to propose the design-based supervised learning (DSL) estimator. DSL employs a doubly-robust procedure to combine surrogate labels with a smaller number of high-quality, gold-standard labels. Our approach guarantees valid inference for downstream statistical analyses, even when surrogates are arbitrarily biased and without requiring stringent assumptions, by controlling the probability of sampling documents for gold-standard labeling. Both our theoretical analysis and experimental results show that DSL provides valid statistical inference while achieving root mean squared errors comparable to existing alternatives that focus only on prediction without inferential guarantees.

Self-training has shown great potential in semi-supervised learning. Its core idea is to use the model learned on labeled data to generate pseudo-labels for unlabeled samples, and in turn teach itself. To obtain valid supervision, active attempts typically employ a momentum teacher for pseudo-label prediction yet observe the confirmation bias issue, where the incorrect predictions may provide wrong supervision signals and get accumulated in the training process. The primary cause of such a drawback is that the prevailing self-training framework acts as guiding the current state with previous knowledge, because the teacher is updated with the past student only. To alleviate this problem, we propose a novel self-training strategy, which allows the model to learn from the future. Concretely, at each training step, we first virtually optimize the student (i.e., caching the gradients without applying them to the model weights), then update the teacher with the virtual future student, and finally ask the teacher to produce pseudo-labels for the current student as the guidance. In this way, we manage to improve the quality of pseudo-labels and thus boost the performance. We also develop two variants of our future-self-training (FST) framework through peeping at the future both deeply (FST-D) and widely (FST-W). Taking the tasks of unsupervised domain adaptive semantic segmentation and semi-supervised semantic segmentation as the instances, we experimentally demonstrate the effectiveness and superiority of our approach under a wide range of settings. Code will be made publicly available.

Large pre-trained language models for textual data have an unconstrained output space; at each decoding step, they can produce any of 10,000s of sub-word tokens. When fine-tuned to target constrained formal languages like SQL, these models often generate invalid code, rendering it unusable. We propose PICARD (code and trained models available at https://github.com/ElementAI/picard), a method for constraining auto-regressive decoders of language models through incremental parsing. PICARD helps to find valid output sequences by rejecting inadmissible tokens at each decoding step. On the challenging Spider and CoSQL text-to-SQL translation tasks, we show that PICARD transforms fine-tuned T5 models with passable performance into state-of-the-art solutions.

Large language models (LLMs) are often deployed to perform constrained tasks, with narrow domains. For example, customer support bots can be built on top of LLMs, relying on their broad language understanding and capabilities to enhance performance. However, these LLMs are adversarially susceptible, potentially generating outputs outside the intended domain. To formalize, assess, and mitigate this risk, we introduce domain certification; a guarantee that accurately characterizes the out-of-domain behavior of language models. We then propose a simple yet effective approach, which we call VALID that provides adversarial bounds as a certificate. Finally, we evaluate our method across a diverse set of datasets, demonstrating that it yields meaningful certificates, which bound the probability of out-of-domain samples tightly with minimum penalty to refusal behavior.

We propose LGGPT, an LLM-based model tailored for unified layout generation. First, we propose Arbitrary Layout Instruction (ALI) and Universal Layout Response (ULR) as the uniform I/O template. ALI accommodates arbitrary layout generation task inputs across multiple layout domains, enabling LGGPT to unify both task-generic and domain-generic layout generation hitherto unexplored. Collectively, ALI and ULR boast a succinct structure that forgoes superfluous tokens typically found in existing HTML-based formats, facilitating efficient instruction tuning and boosting unified generation performance. In addition, we propose an Interval Quantization Encoding (IQE) strategy that compresses ALI into a more condensed structure. IQE precisely preserves valid layout clues while eliminating the less informative placeholders, facilitating LGGPT to capture complex and variable layout generation conditions during the unified training process. Experimental results demonstrate that LGGPT achieves superior or on par performance compared to existing methods. Notably, LGGPT strikes a prominent balance between proficiency and efficiency with a compact 1.5B parameter LLM, which beats prior 7B or 175B models even in the most extensive and challenging unified scenario. Furthermore, we underscore the necessity of employing LLMs for unified layout generation and suggest that 1.5B could be an optimal parameter size by comparing LLMs of varying scales. Code is available at https://github.com/NiceRingNode/LGGPT.

This paper introduces an innovative approach to analyzing and improving multi-hop reasoning in AI systems by drawing inspiration from Hamiltonian mechanics. We propose a novel framework that maps reasoning chains in embedding spaces to Hamiltonian systems, allowing us to leverage powerful analytical tools from classical physics. Our method defines a Hamiltonian function that balances the progression of reasoning (kinetic energy) against the relevance to the question at hand (potential energy). Using this framework, we analyze a large dataset of reasoning chains from a multi-hop question-answering task, revealing intriguing patterns that distinguish valid from invalid reasoning. We show that valid reasoning chains have lower Hamiltonian energy and move in ways that make the best trade-off between getting more information and answering the right question. Furthermore, we demonstrate the application of this framework to steer the creation of more efficient reasoning algorithms within AI systems. Our results not only provide new insights into the nature of valid reasoning but also open up exciting possibilities for physics-inspired approaches to understanding and improving artificial intelligence.

The observed similarities in the behavior of humans and Large Language Models (LLMs) have prompted researchers to consider the potential of using LLMs as models of human cognition. However, several significant challenges must be addressed before LLMs can be legitimately regarded as cognitive models. For instance, LLMs are trained on far more data than humans typically encounter, and may have been directly trained on human data in specific cognitive tasks or aligned with human preferences. Consequently, the origins of these behavioral similarities are not well understood. In this paper, we propose a novel way to enhance the utility of LLMs as cognitive models. This approach involves (i) leveraging computationally equivalent tasks that both an LLM and a rational agent need to master for solving a cognitive problem and (ii) examining the specific task distributions required for an LLM to exhibit human-like behaviors. We apply this approach to decision-making -- specifically risky and intertemporal choice -- where the key computationally equivalent task is the arithmetic of expected value calculations. We show that an LLM pretrained on an ecologically valid arithmetic dataset, which we call Arithmetic-GPT, predicts human behavior better than many traditional cognitive models. Pretraining LLMs on ecologically valid arithmetic datasets is sufficient to produce a strong correspondence between these models and human decision-making. Our results also suggest that LLMs used as cognitive models should be carefully investigated via ablation studies of the pretraining data.

Autoregressive sampling from large language models has led to state-of-the-art results in several natural language tasks. However, autoregressive sampling generates tokens one at a time making it slow, and even prohibitive in certain tasks. One way to speed up sampling is speculative decoding: use a small model to sample a draft (block or sequence of tokens), and then score all tokens in the draft by the large language model in parallel. A subset of the tokens in the draft are accepted (and the rest rejected) based on a statistical method to guarantee that the final output follows the distribution of the large model. In this work, we provide a principled understanding of speculative decoding through the lens of optimal transport (OT) with membership cost. This framework can be viewed as an extension of the well-known maximal-coupling problem. This new formulation enables us to generalize the speculative decoding method to allow for a set of k candidates at the token-level, which leads to an improved optimal membership cost. We show that the optimal draft selection algorithm (transport plan) can be computed via linear programming, whose best-known runtime is exponential in k. We then propose a valid draft selection algorithm whose acceptance probability is (1-1/e)-optimal multiplicatively. Moreover, it can be computed in time almost linear with size of domain of a single token. Using this new draft selection algorithm, we develop a new autoregressive sampling algorithm called SpecTr, which provides speedup in decoding while ensuring that there is no quality degradation in the decoded output. We experimentally demonstrate that for state-of-the-art large language models, the proposed approach achieves a wall clock speedup of 2.13X, a further 1.37X speedup over speculative decoding on standard benchmarks.

Representing complex objects with basic geometric primitives has long been a topic in computer vision. Primitive-based representations have the merits of compactness and computational efficiency in higher-level tasks such as physics simulation, collision checking, and robotic manipulation. Unlike previous works which extract polygonal meshes from a signed distance function (SDF), in this paper, we present a novel method, named Marching-Primitives, to obtain a primitive-based abstraction directly from an SDF. Our method grows geometric primitives (such as superquadrics) iteratively by analyzing the connectivity of voxels while marching at different levels of signed distance. For each valid connected volume of interest, we march on the scope of voxels from which a primitive is able to be extracted in a probabilistic sense and simultaneously solve for the parameters of the primitive to capture the underlying local geometry. We evaluate the performance of our method on both synthetic and real-world datasets. The results show that the proposed method outperforms the state-of-the-art in terms of accuracy, and is directly generalizable among different categories and scales. The code is open-sourced at https://github.com/ChirikjianLab/Marching-Primitives.git.

Existing real-world video super-resolution (VSR) methods focus on designing a general degradation pipeline for open-domain videos while ignoring data intrinsic characteristics which strongly limit their performance when applying to some specific domains (e.g. animation videos). In this paper, we thoroughly explore the characteristics of animation videos and leverage the rich priors in real-world animation data for a more practical animation VSR model. In particular, we propose a multi-scale Vector-Quantized Degradation model for animation video Super-Resolution (VQD-SR) to decompose the local details from global structures and transfer the degradation priors in real-world animation videos to a learned vector-quantized codebook for degradation modeling. A rich-content Real Animation Low-quality (RAL) video dataset is collected for extracting the priors. We further propose a data enhancement strategy for high-resolution (HR) training videos based on our observation that existing HR videos are mostly collected from the Web which contains conspicuous compression artifacts. The proposed strategy is valid to lift the upper bound of animation VSR performance, regardless of the specific VSR model. Experimental results demonstrate the superiority of the proposed VQD-SR over state-of-the-art methods, through extensive quantitative and qualitative evaluations of the latest animation video super-resolution benchmark.

We describe GEMBA, a GPT-based metric for assessment of translation quality, which works both with a reference translation and without. In our evaluation, we focus on zero-shot prompting, comparing four prompt variants in two modes, based on the availability of the reference. We investigate nine versions of GPT models, including ChatGPT and GPT-4. We show that our method for translation quality assessment only works with GPT~3.5 and larger models. Comparing to results from WMT22's Metrics shared task, our method achieves state-of-the-art accuracy in both modes when compared to MQM-based human labels. Our results are valid on the system level for all three WMT22 Metrics shared task language pairs, namely English into German, English into Russian, and Chinese into English. This provides a first glimpse into the usefulness of pre-trained, generative large language models for quality assessment of translations. We publicly release all our code and prompt templates used for the experiments described in this work, as well as all corresponding scoring results, to allow for external validation and reproducibility.

Independence testing is a fundamental and classical statistical problem that has been extensively studied in the batch setting when one fixes the sample size before collecting data. However, practitioners often prefer procedures that adapt to the complexity of a problem at hand instead of setting sample size in advance. Ideally, such procedures should (a) allow stopping earlier on easy tasks (and later on harder tasks), hence making better use of available resources, and (b) continuously monitor the data and efficiently incorporate statistical evidence after collecting new data, while controlling the false alarm rate. It is well known that classical batch tests are not tailored for streaming data settings: valid inference after data peeking requires correcting for multiple testing but such corrections generally result in low power. Following the principle of testing by betting, we design sequential kernelized independence tests (SKITs) that overcome such shortcomings. We exemplify our broad framework using bets inspired by kernelized dependence measures, e.g, the Hilbert-Schmidt independence criterion. Our test is valid under non-i.i.d. time-varying settings, for which there exist no batch tests. We demonstrate the power of our approaches on both simulated and real data.

This paper presents a novel, fast and privacy preserving implementation of deep autoencoders. DAEF (Deep Autoencoder for Federated learning), unlike traditional neural networks, trains a deep autoencoder network in a non-iterative way, which drastically reduces its training time. Its training can be carried out in a distributed way (several partitions of the dataset in parallel) and incrementally (aggregation of partial models), and due to its mathematical formulation, the data that is exchanged does not endanger the privacy of the users. This makes DAEF a valid method for edge computing and federated learning scenarios. The method has been evaluated and compared to traditional (iterative) deep autoencoders using seven real anomaly detection datasets, and their performance have been shown to be similar despite DAEF's faster training.

Self-supervised neural language models have recently achieved unprecedented success, from natural language processing to learning the languages of biological sequences and organic molecules. These models have demonstrated superior performance in the generation, structure classification, and functional predictions for proteins and molecules with learned representations. However, most of the masking-based pre-trained language models are not designed for generative design, and their black-box nature makes it difficult to interpret their design logic. Here we propose BLMM Crystal Transformer, a neural network based probabilistic generative model for generative and tinkering design of inorganic materials. Our model is built on the blank filling language model for text generation and has demonstrated unique advantages in learning the "materials grammars" together with high-quality generation, interpretability, and data efficiency. It can generate chemically valid materials compositions with as high as 89.7\% charge neutrality and 84.8\% balanced electronegativity, which are more than 4 and 8 times higher compared to a pseudo random sampling baseline. The probabilistic generation process of BLMM allows it to recommend tinkering operations based on learned materials chemistry and makes it useful for materials doping. Combined with the TCSP crysal structure prediction algorithm, We have applied our model to discover a set of new materials as validated using DFT calculations. Our work thus brings the unsupervised transformer language models based generative artificial intelligence to inorganic materials. A user-friendly web app has been developed for computational materials doping and can be accessed freely at www.materialsatlas.org/blmtinker.

Policy compliance detection is the task of ensuring that a scenario conforms to a policy (e.g. a claim is valid according to government rules or a post in an online platform conforms to community guidelines). This task has been previously instantiated as a form of textual entailment, which results in poor accuracy due to the complexity of the policies. In this paper we propose to address policy compliance detection via decomposing it into question answering, where questions check whether the conditions stated in the policy apply to the scenario, and an expression tree combines the answers to obtain the label. Despite the initial upfront annotation cost, we demonstrate that this approach results in better accuracy, especially in the cross-policy setup where the policies during testing are unseen in training. In addition, it allows us to use existing question answering models pre-trained on existing large datasets. Finally, it explicitly identifies the information missing from a scenario in case policy compliance cannot be determined. We conduct our experiments using a recent dataset consisting of government policies, which we augment with expert annotations and find that the cost of annotating question answering decomposition is largely offset by improved inter-annotator agreement and speed.

This paper presents optical night sky brightness measurements from the stratosphere using CCD images taken with the Super-pressure Balloon-borne Imaging Telescope (SuperBIT). The data used for estimating the backgrounds were obtained during three commissioning flights in 2016, 2018, and 2019 at altitudes ranging from 28 km to 34 km above sea level. For a valid comparison of the brightness measurements from the stratosphere with measurements from mountain-top ground-based observatories (taken at zenith on the darkest moonless night at high Galactic and high ecliptic latitudes), the stratospheric brightness levels were zodiacal light and diffuse Galactic light subtracted, and the airglow brightness was projected to zenith. The stratospheric brightness was measured around 5.5 hours, 3 hours, and 2 hours before the local sunrise time in 2016, 2018, and 2019 respectively. The B, V, R, and I brightness levels in 2016 were 2.7, 1.0, 1.1, and 0.6 mag arcsec^{-2} darker than the darkest ground-based measurements. The B, V, and R brightness levels in 2018 were 1.3, 1.0, and 1.3 mag arcsec^{-2} darker than the darkest ground-based measurements. The U and I brightness levels in 2019 were 0.1 mag arcsec^{-2} brighter than the darkest ground-based measurements, whereas the B and V brightness levels were 0.8 and 0.6 mag arcsec^{-2} darker than the darkest ground-based measurements. The lower sky brightness levels, stable photometry, and lower atmospheric absorption make stratospheric observations from a balloon-borne platform a unique tool for astronomy. We plan to continue this work in a future mid-latitude long duration balloon flight with SuperBIT.

The pre-training phase of language models often begins with randomly initialized parameters. With the current trends in scaling models, training their large number of parameters can be extremely slow and costly. In contrast, small language models are less expensive to train, but they often cannot achieve the accuracy of large models. In this paper, we explore an intriguing idea to connect these two different regimes: Can we develop a method to initialize large language models using smaller pre-trained models? Will such initialization bring any benefits in terms of training time and final accuracy? In this paper, we introduce HyperCloning, a method that can expand the parameters of a pre-trained language model to those of a larger model with increased hidden dimensions. Our method ensures that the larger model retains the functionality of the smaller model. As a result, the larger model already inherits the predictive power and accuracy of the smaller model before the training starts. We demonstrate that training such an initialized model results in significant savings in terms of GPU hours required for pre-training large language models.

Large multimodal models (LMMs) now excel on many vision language benchmarks, however, they still struggle with human centered criteria such as fairness, ethics, empathy, and inclusivity, key to aligning with human values. We introduce HumaniBench, a holistic benchmark of 32K real-world image question pairs, annotated via a scalable GPT4o assisted pipeline and exhaustively verified by domain experts. HumaniBench evaluates seven Human Centered AI (HCAI) principles: fairness, ethics, understanding, reasoning, language inclusivity, empathy, and robustness, across seven diverse tasks, including open and closed ended visual question answering (VQA), multilingual QA, visual grounding, empathetic captioning, and robustness tests. Benchmarking 15 state of the art LMMs (open and closed source) reveals that proprietary models generally lead, though robustness and visual grounding remain weak points. Some open-source models also struggle to balance accuracy with adherence to human-aligned principles. HumaniBench is the first benchmark purpose built around HCAI principles. It provides a rigorous testbed for diagnosing alignment gaps and guiding LMMs toward behavior that is both accurate and socially responsible. Dataset, annotation prompts, and evaluation code are available at: https://vectorinstitute.github.io/HumaniBench

Since Large Language Models or LLMs have demonstrated high-quality performance on many complex language tasks, there is a great interest in bringing these LLMs to mobile devices for faster responses and better privacy protection. However, the size of LLMs (i.e., billions of parameters) requires highly effective compression to fit into storage-limited devices. Among many compression techniques, weight-clustering, a form of non-linear quantization, is one of the leading candidates for LLM compression, and supported by modern smartphones. Yet, its training overhead is prohibitively significant for LLM fine-tuning. Especially, Differentiable KMeans Clustering, or DKM, has shown the state-of-the-art trade-off between compression ratio and accuracy regression, but its large memory complexity makes it nearly impossible to apply to train-time LLM compression. In this paper, we propose a memory-efficient DKM implementation, eDKM powered by novel techniques to reduce the memory footprint of DKM by orders of magnitudes. For a given tensor to be saved on CPU for the backward pass of DKM, we compressed the tensor by applying uniquification and sharding after checking if there is no duplicated tensor previously copied to CPU. Our experimental results demonstrate that \prjname can fine-tune and compress a pretrained LLaMA 7B model from 12.6 GB to 2.5 GB (3bit/weight) with the Alpaca dataset by reducing the train-time memory footprint of a decoder layer by 130times, while delivering good accuracy on broader LLM benchmarks (i.e., 77.7% for PIQA, 66.1% for Winograde, and so on).

One of the critical phases in software development is software testing. Testing helps with identifying potential bugs and reducing maintenance costs. The goal of automated test generation tools is to ease the development of tests by suggesting efficient bug-revealing tests. Recently, researchers have leveraged Large Language Models (LLMs) of code to generate unit tests. While the code coverage of generated tests was usually assessed, the literature has acknowledged that the coverage is weakly correlated with the efficiency of tests in bug detection. To improve over this limitation, in this paper, we introduce MuTAP for improving the effectiveness of test cases generated by LLMs in terms of revealing bugs by leveraging mutation testing. Our goal is achieved by augmenting prompts with surviving mutants, as those mutants highlight the limitations of test cases in detecting bugs. MuTAP is capable of generating effective test cases in the absence of natural language descriptions of the Program Under Test (PUTs). We employ different LLMs within MuTAP and evaluate their performance on different benchmarks. Our results show that our proposed method is able to detect up to 28% more faulty human-written code snippets. Among these, 17% remained undetected by both the current state-of-the-art fully automated test generation tool (i.e., Pynguin) and zero-shot/few-shot learning approaches on LLMs. Furthermore, MuTAP achieves a Mutation Score (MS) of 93.57% on synthetic buggy code, outperforming all other approaches in our evaluation. Our findings suggest that although LLMs can serve as a useful tool to generate test cases, they require specific post-processing steps to enhance the effectiveness of the generated test cases which may suffer from syntactic or functional errors and may be ineffective in detecting certain types of bugs and testing corner cases PUTs.

Code verification has recently found great success as a critical component in training large scale reasoning models for coding. Synthetic techniques such as self-generated test cases and reward models provide a way to enhance code capabilities beyond predefined tests. Building on these advancements, we propose new benchmarks designed to systematically evaluate the impact of synthetic verification methods on assessing solution correctness. We introduce HE-R, HE-R+, MBPP-R, and MBPP-R+, which transform existing coding benchmarks into scoring and ranking datasets to evaluate the effectiveness of synthetic verifiers. Using these benchmarks, we analyze synthetic verification methods in standard, reasoning-based, and reward-based LLMs. Our results show that recent reasoning models significantly improve test case generation and that scaling test cases enhances verification accuracy.

We introduce the novel task of Language-Guided Object Placement in Real 3D Scenes. Our model is given a 3D scene's point cloud, a 3D asset, and a textual prompt broadly describing where the 3D asset should be placed. The task here is to find a valid placement for the 3D asset that respects the prompt. Compared with other language-guided localization tasks in 3D scenes such as grounding, this task has specific challenges: it is ambiguous because it has multiple valid solutions, and it requires reasoning about 3D geometric relationships and free space. We inaugurate this task by proposing a new benchmark and evaluation protocol. We also introduce a new dataset for training 3D LLMs on this task, as well as the first method to serve as a non-trivial baseline. We believe that this challenging task and our new benchmark could become part of the suite of benchmarks used to evaluate and compare generalist 3D LLM models.

Fine-tuning Large Language Models (LLMs) on specific datasets is a common practice to improve performance on target tasks. However, this performance gain often leads to overfitting, where the model becomes too specialized in either the task or the characteristics of the training data, resulting in a loss of generalization. This paper introduces Selective Self-to-Supervised Fine-Tuning (S3FT), a fine-tuning approach that achieves better performance than the standard supervised fine-tuning (SFT) while improving generalization. S3FT leverages the existence of multiple valid responses to a query. By utilizing the model's correct responses, S3FT reduces model specialization during the fine-tuning stage. S3FT first identifies the correct model responses from the training set by deploying an appropriate judge. Then, it fine-tunes the model using the correct model responses and the gold response (or its paraphrase) for the remaining samples. The effectiveness of S3FT is demonstrated through experiments on mathematical reasoning, Python programming and reading comprehension tasks. The results show that standard SFT can lead to an average performance drop of up to 4.4 on multiple benchmarks, such as MMLU and TruthfulQA. In contrast, S3FT reduces this drop by half, i.e. 2.5, indicating better generalization capabilities than SFT while performing significantly better on the fine-tuning tasks.

Rapid deployment of vision-language models (VLMs) magnifies safety risks, yet most evaluations rely on artificial images. This study asks: How safe are current VLMs when confronted with meme images that ordinary users share? To investigate this question, we introduce MemeSafetyBench, a 50,430-instance benchmark pairing real meme images with both harmful and benign instructions. Using a comprehensive safety taxonomy and LLM-based instruction generation, we assess multiple VLMs across single and multi-turn interactions. We investigate how real-world memes influence harmful outputs, the mitigating effects of conversational context, and the relationship between model scale and safety metrics. Our findings demonstrate that VLMs show greater vulnerability to meme-based harmful prompts than to synthetic or typographic images. Memes significantly increase harmful responses and decrease refusals compared to text-only inputs. Though multi-turn interactions provide partial mitigation, elevated vulnerability persists. These results highlight the need for ecologically valid evaluations and stronger safety mechanisms.

Scientific discovery contributes largely to human society's prosperity, and recent progress shows that LLMs could potentially catalyze this process. However, it is still unclear whether LLMs can discover novel and valid hypotheses in chemistry. In this work, we investigate this central research question: Can LLMs automatically discover novel and valid chemistry research hypotheses given only a chemistry research background (consisting of a research question and/or a background survey), without limitation on the domain of the research question? After extensive discussions with chemistry experts, we propose an assumption that a majority of chemistry hypotheses can be resulted from a research background and several inspirations. With this key insight, we break the central question into three smaller fundamental questions. In brief, they are: (1) given a background question, whether LLMs can retrieve good inspirations; (2) with background and inspirations, whether LLMs can lead to hypothesis; and (3) whether LLMs can identify good hypotheses to rank them higher. To investigate these questions, we construct a benchmark consisting of 51 chemistry papers published in Nature, Science, or a similar level in 2024 (all papers are only available online since 2024). Every paper is divided by chemistry PhD students into three components: background, inspirations, and hypothesis. The goal is to rediscover the hypothesis, given only the background and a large randomly selected chemistry literature corpus consisting the ground truth inspiration papers, with LLMs trained with data up to 2023. We also develop an LLM-based multi-agent framework that leverages the assumption, consisting of three stages reflecting the three smaller questions. The proposed method can rediscover many hypotheses with very high similarity with the ground truth ones, covering the main innovations.

Large language models (LLMs) have demonstrated impressive reasoning abilities in complex tasks. However, they lack up-to-date knowledge and experience hallucinations during reasoning, which can lead to incorrect reasoning processes and diminish their performance and trustworthiness. Knowledge graphs (KGs), which capture vast amounts of facts in a structured format, offer a reliable source of knowledge for reasoning. Nevertheless, existing KG-based LLM reasoning methods only treat KGs as factual knowledge bases and overlook the importance of their structural information for reasoning. In this paper, we propose a novel method called reasoning on graphs (RoG) that synergizes LLMs with KGs to enable faithful and interpretable reasoning. Specifically, we present a planning-retrieval-reasoning framework, where RoG first generates relation paths grounded by KGs as faithful plans. These plans are then used to retrieve valid reasoning paths from the KGs for LLMs to conduct faithful reasoning. Furthermore, RoG not only distills knowledge from KGs to improve the reasoning ability of LLMs through training but also allows seamless integration with any arbitrary LLMs during inference. Extensive experiments on two benchmark KGQA datasets demonstrate that RoG achieves state-of-the-art performance on KG reasoning tasks and generates faithful and interpretable reasoning results.

We survey clinical document corpora, with focus on German textual data. Due to rigid data privacy legislation in Germany these resources, with only few exceptions, are stored in safe clinical data spaces and locked against clinic-external researchers. This situation stands in stark contrast with established workflows in the field of natural language processing where easy accessibility and reuse of data collections are common practice. Hence, alternative corpus designs have been examined to escape from this data poverty. Besides machine translation of English clinical datasets and the generation of synthetic corpora with fictitious clinical contents, several other types of domain proxies have come up as substitutes for authentic clinical documents. Common instances of close proxies are medical journal publications, clinical therapy guidelines, drug labels, etc., more distant proxies include online encyclopedic medical articles or medical contents from social media channels. After PRISM-conformant screening of 359 hits from four bibliographic systems, 75 relevant documents were finally selected for this review and 59 distinct corpora were determined. We identified 24 real clinical corpora (from 40 publications) out of which only 5 are publicly distributable. 2 translations of real corpora and 3 synthetic ones complement the set of clinical corpora. 14 corpora were categorized as close domain proxies, 16 as distant ones. There is a clear divide between the large number of non-accessible authentic clinical German-language corpora and their publicly accessible substitutes: translated or synthetic, close or more distant proxies. So on first sight, the data bottleneck seems broken. Intuitively yet, differences in genre-specific writing style, wording and medical domain expertise in this typological space are also obvious. This raises the question how valid alternative corpus designs really are.

Large pre-trained transformers are show-stealer in modern-day deep learning, and it becomes crucial to comprehend the parsimonious patterns that exist within them as they grow in scale. With exploding parameter counts, Lottery Ticket Hypothesis (LTH) and its variants, have lost their pragmatism in sparsifying them due to high computation and memory bottleneck of repetitive train-prune-retrain routine of iterative magnitude pruning (IMP) which worsens with increasing model size. This paper comprehensively studies induced sparse patterns across multiple large pre-trained vision and language transformers. We propose the existence of -- essential sparsity defined with a sharp dropping point beyond which the performance declines much faster w.r.t the rise of sparsity level, when we directly remove weights with the smallest magnitudes in one-shot without re-training. We also find essential sparsity to hold valid for N:M sparsity patterns as well as on modern-scale large language models (Vicuna-7B). We also present an intriguing emerging phenomenon of abrupt sparsification during the pre-training of BERT, i.e., BERT suddenly becomes heavily sparse in pre-training after certain iterations. Moreover, our observations also indicate a counter-intuitive finding that BERT trained with a larger amount of pre-training data tends to have a better ability to condense knowledge in comparatively relatively fewer parameters. Lastly, we investigate the effect of the pre-training loss on essential sparsity and discover that self-supervised learning (SSL) objectives trigger stronger emergent sparsification properties than supervised learning (SL). Our codes are available at https://github.com/VITA-Group/essential_sparsity.

In question-answering tasks, determining when to trust the outputs is crucial to the alignment of large language models (LLMs). Kuhn et al. (2023) introduces semantic entropy as a measure of uncertainty, by incorporating linguistic invariances from the same meaning. It primarily relies on setting threshold to measure the level of semantic equivalence relation. We propose a more nuanced framework that extends beyond such thresholding by developing a Shapley-based uncertainty metric that captures the continuous nature of semantic relationships. We establish three fundamental properties that characterize valid uncertainty metrics and prove that our Shapley uncertainty satisfies these criteria. Through extensive experiments, we demonstrate that our Shapley uncertainty more accurately predicts LLM performance in question-answering and other datasets, compared to similar baseline measures.

Surface cutting is a fundamental task in computer graphics, with applications in UV parameterization, texture mapping, and mesh decomposition. However, existing methods often produce technically valid but overly fragmented atlases that lack semantic coherence. We introduce SeamGPT, an auto-regressive model that generates cutting seams by mimicking professional workflows. Our key technical innovation lies in formulating surface cutting as a next token prediction task: sample point clouds on mesh vertices and edges, encode them as shape conditions, and employ a GPT-style transformer to sequentially predict seam segments with quantized 3D coordinates. Our approach achieves exceptional performance on UV unwrapping benchmarks containing both manifold and non-manifold meshes, including artist-created, and 3D-scanned models. In addition, it enhances existing 3D segmentation tools by providing clean boundaries for part decomposition.

Red supergiants (RSGs), as the descendants of OB-type stars and the progenitors of supernovae, provide crucial insights into the evolution of massive stars, particularly in binary systems. Previous studies show that the binary fraction of RSGs (approx 15% - 40%) is significantly lower than that of their predecessors (approx 50% - 70%). In this work, we investigate the binary fraction of RSGs with the recently selected largest samples of 4695 and 2097 RSGs in the Large Magellanic Cloud (LMC) and Small Magellanic Cloud (SMC), respectively. The binary system with a hot companion (O-, B- and A-type star) is identified by detecting the ultraviolet (UV) excess in the observed spectral energy distribution (SED) ranging from ultraviolet to mid-infrared after subtracting the model SED of RSG since RSGs are very weak in the UV band. It is found that the lower limit of binarity is 30.2% pm 0.7% and 32.2% pm 1% in the LMC and SMC, respectively. If the sample is limited to luminous RSGs with log L/L_{odot} > 4.0, the binary fraction becomes 26.6% pm 1.1% and 26.4% pm 1.7% in the LMC and SMC, respectively. The derived binary fraction is valid in the range of sim 2.3 < log P / [d] < sim 8. Our study suggests that roughly one-third of massive stars host a third companion within sim 30,000 AU. In addition, 15 RSGs are also identified as binary via HST/STIS spectra, and a handful of the binaries identified by the SED fitting are confirmed by their light curve and radial velocity dispersion. The stellar parameters of the companions, i.e. T_{eff}, R, L and log g, are calculated by model fitting.

Tokenization is a fundamental preprocessing step in NLP, directly impacting large language models' (LLMs) ability to capture syntactic, morphosyntactic, and semantic structures. This paper introduces a novel framework for systematically evaluating tokenization strategies, addressing challenges in morphologically rich and low-resource languages. Using a Turkish dataset of 6,200 multiple-choice questions from the Massive Multitask Language Understanding (MMLU) benchmark, the framework assesses tokenizers across five key metrics: vocabulary size, token count, processing time, language-specific token percentages (\%TR), and token purity. These metrics provide a structured approach to evaluating how well tokenizers preserve linguistic structures. While \%TR measures the proportion of valid words in the target language, \%Pure assesses the alignment of tokens with meaningful linguistic units, such as roots and valid morphemes, minimizing semantic fragmentation. The findings reveal that \%TR, introduced as a critical metric, exhibits a stronger correlation with downstream performance (e.g., MMLU scores) than token purity, emphasizing its role in improving model accuracy. Additionally, larger model parameters do not necessarily yield better tokenization quality or enhanced results, highlighting the importance of tailored tokenization strategies that prioritize linguistic alignment. This framework sets a new standard for developing robust tokenization methods optimized for morphologically complex and low-resource languages. Future work will refine morphological analysis, explore domain-specific customizations, and conduct cross-linguistic evaluations to further enhance tokenization practices.

Large language models (LLMs) have shown remarkable capability in numerous tasks and applications. However, fine-tuning LLMs using high-quality datasets under external supervision remains prohibitively expensive. In response, LLM self-improvement approaches have been vibrantly developed recently. The typical paradigm of LLM self-improvement involves training LLM on self-generated data, part of which may be detrimental and should be filtered out due to the unstable data quality. While current works primarily employs filtering strategies based on answer correctness, in this paper, we demonstrate that filtering out correct but with high distribution shift extent (DSE) samples could also benefit the results of self-improvement. Given that the actual sample distribution is usually inaccessible, we propose a new metric called DS weight to approximate DSE, inspired by the Importance Weighting methods. Consequently, we integrate DS weight with self-consistency to comprehensively filter the self-generated samples and fine-tune the language model. Experiments show that with only a tiny valid set (up to 5\% size of the training set) to compute DS weight, our approach can notably promote the reasoning ability of current LLM self-improvement methods. The resulting performance is on par with methods that rely on external supervision from pre-trained reward models.

Robot manipulation relying on learned object-centric descriptors became popular in recent years. Visual descriptors can easily describe manipulation task objectives, they can be learned efficiently using self-supervision, and they can encode actuated and even non-rigid objects. However, learning robust, view-invariant keypoints in a self-supervised approach requires a meticulous data collection approach involving precise calibration and expert supervision. In this paper we introduce Cycle-Correspondence Loss (CCL) for view-invariant dense descriptor learning, which adopts the concept of cycle-consistency, enabling a simple data collection pipeline and training on unpaired RGB camera views. The key idea is to autonomously detect valid pixel correspondences by attempting to use a prediction over a new image to predict the original pixel in the original image, while scaling error terms based on the estimated confidence. Our evaluation shows that we outperform other self-supervised RGB-only methods, and approach performance of supervised methods, both with respect to keypoint tracking as well as for a robot grasping downstream task.

LLM-based Automatic Prompt Optimization, which typically utilizes LLMs as Prompt Optimizers to self-reflect and refine prompts, has shown promising performance in recent studies. Despite the success, the underlying mechanism of this approach remains unexplored, and the true effectiveness of LLMs as Prompt Optimizers requires further validation. In this work, we conducted a comprehensive study to uncover the actual mechanism of LLM-based Prompt Optimization. Our findings reveal that the LLM optimizers struggle to identify the true causes of errors during reflection, tending to be biased by their own prior knowledge rather than genuinely reflecting on the errors. Furthermore, even when the reflection is semantically valid, the LLM optimizers often fail to generate appropriate prompts for the target models with a single prompt refinement step, partly due to the unpredictable behaviors of the target models. Based on the observations, we introduce a new "Automatic Behavior Optimization" paradigm, which directly optimizes the target model's behavior in a more controllable manner. We hope our study can inspire new directions for automatic prompt optimization development.

FinanceBench is a first-of-its-kind test suite for evaluating the performance of LLMs on open book financial question answering (QA). It comprises 10,231 questions about publicly traded companies, with corresponding answers and evidence strings. The questions in FinanceBench are ecologically valid and cover a diverse set of scenarios. They are intended to be clear-cut and straightforward to answer to serve as a minimum performance standard. We test 16 state of the art model configurations (including GPT-4-Turbo, Llama2 and Claude2, with vector stores and long context prompts) on a sample of 150 cases from FinanceBench, and manually review their answers (n=2,400). The cases are available open-source. We show that existing LLMs have clear limitations for financial QA. Notably, GPT-4-Turbo used with a retrieval system incorrectly answered or refused to answer 81% of questions. While augmentation techniques such as using longer context window to feed in relevant evidence improve performance, they are unrealistic for enterprise settings due to increased latency and cannot support larger financial documents. We find that all models examined exhibit weaknesses, such as hallucinations, that limit their suitability for use by enterprises.

We initiate the study of statistical inference and A/B testing for first-price pacing equilibria (FPPE). The FPPE model captures the dynamics resulting from large-scale first-price auction markets where buyers use pacing-based budget management. Such markets arise in the context of internet advertising, where budgets are prevalent. We propose a statistical framework for the FPPE model, in which a limit FPPE with a continuum of items models the long-run steady-state behavior of the auction platform, and an observable FPPE consisting of a finite number of items provides the data to estimate primitives of the limit FPPE, such as revenue, Nash social welfare (a fair metric of efficiency), and other parameters of interest. We develop central limit theorems and asymptotically valid confidence intervals. Furthermore, we establish the asymptotic local minimax optimality of our estimators. We then show that the theory can be used for conducting statistically valid A/B testing on auction platforms. Numerical simulations verify our central limit theorems, and empirical coverage rates for our confidence intervals agree with our theory.

Automated GUI testing is widely used to help ensure the quality of mobile apps. However, many GUIs require appropriate text inputs to proceed to the next page which remains a prominent obstacle for testing coverage. Considering the diversity and semantic requirement of valid inputs (e.g., flight departure, movie name), it is challenging to automate the text input generation. Inspired by the fact that the pre-trained Large Language Model (LLM) has made outstanding progress in text generation, we propose an approach named QTypist based on LLM for intelligently generating semantic input text according to the GUI context. To boost the performance of LLM in the mobile testing scenario, we develop a prompt-based data construction and tuning method which automatically extracts the prompts and answers for model tuning. We evaluate QTypist on 106 apps from Google Play and the result shows that the passing rate of QTypist is 87%, which is 93% higher than the best baseline. We also integrate QTypist with the automated GUI testing tools and it can cover 42% more app activities, 52% more pages, and subsequently help reveal 122% more bugs compared with the raw tool.

Panoptic segmentation assigns semantic and instance ID labels to every pixel of an image. As permutations of instance IDs are also valid solutions, the task requires learning of high-dimensional one-to-many mapping. As a result, state-of-the-art approaches use customized architectures and task-specific loss functions. We formulate panoptic segmentation as a discrete data generation problem, without relying on inductive bias of the task. A diffusion model is proposed to model panoptic masks, with a simple architecture and generic loss function. By simply adding past predictions as a conditioning signal, our method is capable of modeling video (in a streaming setting) and thereby learns to track object instances automatically. With extensive experiments, we demonstrate that our simple approach can perform competitively to state-of-the-art specialist methods in similar settings.

Hall-effect thrusters (HETs) are widely used for modern near-earth spacecraft propulsion and are vital for future deep-space missions. Methods of modeling HETs are developing rapidly. However, such methods are not yet precise enough and cannot reliably predict the parameters of a newly designed thruster, mostly due to the enormous computational cost of a HET plasma simulation. Another approach is to use scaling techniques based on available experimental data. This paper proposes an approach for scaling HETs using neural networks and other modern machine learning methods. The new scaling model was built with information from an extensive database of HET parameters collected from published papers. Predictions of the new scaling model are valid for the operating parameters domain covered by the database. During the design, this model can help HET developers estimate the performance of a newly-designed thruster. At the stage of experimental research, the model can be used to compare the achieved characteristics of the studied thruster with the level obtained by other developers. A comparison with the state-of-the-art HET scaling model is also presented.

Understanding causality has vital importance for various Natural Language Processing (NLP) applications. Beyond the labeled instances, conceptual explanations of the causality can provide deep understanding of the causal facts to facilitate the causal reasoning process. However, such explanation information still remains absent in existing causal reasoning resources. In this paper, we fill this gap by presenting a human-annotated explainable CAusal REasoning dataset (e-CARE), which contains over 21K causal reasoning questions, together with natural language formed explanations of the causal questions. Experimental results show that generating valid explanations for causal facts still remains especially challenging for the state-of-the-art models, and the explanation information can be helpful for promoting the accuracy and stability of causal reasoning models.

A genetic algorithm is suitable for exploring large search spaces as it finds an approximate solution. Because of this advantage, genetic algorithm is effective in exploring vast and unknown space such as molecular search space. Though the algorithm is suitable for searching vast chemical space, it is difficult to optimize pharmacological properties while maintaining molecular substructure. To solve this issue, we introduce a genetic algorithm featuring a constrained molecular inverse design. The proposed algorithm successfully produces valid molecules for crossover and mutation. Furthermore, it optimizes specific properties while adhering to structural constraints using a two-phase optimization. Experiments prove that our algorithm effectively finds molecules that satisfy specific properties while maintaining structural constraints.

Abugida refers to a phonogram writing system where each syllable is represented using a single consonant or typographic ligature, along with a default vowel or optional diacritic(s) to denote other vowels. However, texting in these languages has some unique challenges in spite of the advent of devices with soft keyboard supporting custom key layouts. The number of characters in these languages is large enough to require characters to be spread over multiple views in the layout. Having to switch between views many times to type a single word hinders the natural thought process. This prevents popular usage of native keyboard layouts. On the other hand, supporting romanized scripts (native words transcribed using Latin characters) with language model based suggestions is also set back by the lack of uniform romanization rules. To this end, we propose a disambiguation algorithm and showcase its usefulness in two novel mutually non-exclusive input methods for languages natively using the abugida writing system: (a) disambiguation of ambiguous input for abugida scripts, and (b) disambiguation of word variants in romanized scripts. We benchmark these approaches using public datasets, and show an improvement in typing speed by 19.49%, 25.13%, and 14.89%, in Hindi, Bengali, and Thai, respectively, using Ambiguous Input, owing to the human ease of locating keys combined with the efficiency of our inference method. Our Word Variant Disambiguation (WDA) maps valid variants of romanized words, previously treated as Out-of-Vocab, to a vocabulary of 100k words with high accuracy, leading to an increase in Error Correction F1 score by 10.03% and Next Word Prediction (NWP) by 62.50% on average.

This paper takes a first step towards a critical thinking curriculum for neural auto-regressive language models. We introduce a synthetic corpus of deductively valid arguments, and generate artificial argumentative texts to train and evaluate GPT-2. Significant transfer learning effects can be observed: Training a model on three simple core schemes allows it to accurately complete conclusions of different, and more complex types of arguments, too. The language models generalize the core argument schemes in a correct way. Moreover, we obtain consistent and promising results for NLU benchmarks. In particular, pre-training on the argument schemes raises zero-shot accuracy on the GLUE diagnostics by up to 15 percentage points. The findings suggest that intermediary pre-training on texts that exemplify basic reasoning abilities (such as typically covered in critical thinking textbooks) might help language models to acquire a broad range of reasoning skills. The synthetic argumentative texts presented in this paper are a promising starting point for building such a "critical thinking curriculum for language models."

Automatic text summarization has been studied in a variety of domains and languages. However, this does not hold for the Russian language. To overcome this issue, we present Gazeta, the first dataset for summarization of Russian news. We describe the properties of this dataset and benchmark several extractive and abstractive models. We demonstrate that the dataset is a valid task for methods of text summarization for Russian. Additionally, we prove the pretrained mBART model to be useful for Russian text summarization.

The Know Your Customer (KYC) and Anti Money Laundering (AML) are worldwide practices to online customer identification based on personal identification documents, similarity and liveness checking, and proof of address. To answer the basic regulation question: are you whom you say you are? The customer needs to upload valid identification documents (ID). This task imposes some computational challenges since these documents are diverse, may present different and complex backgrounds, some occlusion, partial rotation, poor quality, or damage. Advanced text and document segmentation algorithms were used to process the ID images. In this context, we investigated a method based on U-Net to detect the document edges and text regions in ID images. Besides the promising results on image segmentation, the U-Net based approach is computationally expensive for a real application, since the image segmentation is a customer device task. We propose a model optimization based on Octave Convolutions to qualify the method to situations where storage, processing, and time resources are limited, such as in mobile and robotic applications. We conducted the evaluation experiments in two new datasets CDPhotoDataset and DTDDataset, which are composed of real ID images of Brazilian documents. Our results showed that the proposed models are efficient to document segmentation tasks and portable.

We study the topmost weight matrix of neural network language models. We show that this matrix constitutes a valid word embedding. When training language models, we recommend tying the input embedding and this output embedding. We analyze the resulting update rules and show that the tied embedding evolves in a more similar way to the output embedding than to the input embedding in the untied model. We also offer a new method of regularizing the output embedding. Our methods lead to a significant reduction in perplexity, as we are able to show on a variety of neural network language models. Finally, we show that weight tying can reduce the size of neural translation models to less than half of their original size without harming their performance.

Since the advent of reasoning-based large language models, many have found great success from distilling reasoning capabilities into student models. Such techniques have significantly bridged the gap between reasoning and standard LLMs on coding tasks. Despite this, much of the progress on distilling reasoning models remains locked behind proprietary datasets or lacks details on data curation, filtering and subsequent training. To address this, we construct a superior supervised fine-tuning (SFT) dataset that we use to achieve state-of-the-art coding capability results in models of various sizes. Our distilled models use only SFT to achieve 61.8% on LiveCodeBench and 24.6% on CodeContests, surpassing alternatives trained with reinforcement learning. We then perform analysis on the data sources used to construct our dataset, the impact of code execution filtering, and the importance of instruction/solution diversity. We observe that execution filtering negatively affected benchmark accuracy, leading us to prioritize instruction diversity over solution correctness. Finally, we also analyze the token efficiency and reasoning patterns utilized by these models. We will open-source these datasets and distilled models to the community.

Recent advancements in reasoning-based Large Language Models (LLMs), particularly their potential through test-time scaling, have created significant opportunities for distillation in code generation and critique. However, progress in both areas fundamentally depends on large-scale, high-quality datasets. In this work, we introduce OpenCodeReasoning-II, a dataset consists of 2.5M question-solution-critique triples (approx. 35K unique programming questions), making it nearly twice the size of the previous largest publicly available code reasoning dataset. In this work, we employ a two-stage supervised fine-tuning strategy. The first stage focuses on fine-tuning for code generation, while the second stage involves the joint training of models for both code generation and critique. Our resulting finetuned Qwen2.5-Instruct models achieve performance in code generation that either exceeds or equals the best prior open-weight distilled models. Notably, the integration of our code generation and critique models leads to significant improvements in competitive coding performance. Furthermore, we present an extension of the LiveCodeBench benchmark to specifically support the C++ programming language, thereby facilitating more comprehensive LLM evaluation using this benchmark.

Despite the growing scale of medical Vision-Language datasets, the impact of dataset quality on model performance remains under-explored. We introduce Open-PMC, a high-quality medical dataset from PubMed Central, containing 2.2 million image-text pairs, enriched with image modality annotations, subfigures, and summarized in-text references. Notably, the in-text references provide richer medical context, extending beyond the abstract information typically found in captions. Through extensive experiments, we benchmark Open-PMC against larger datasets across retrieval and zero-shot classification tasks. Our results show that dataset quality-not just size-drives significant performance gains. We complement our benchmark with an in-depth analysis of feature representation. Our findings highlight the crucial role of data curation quality in advancing multimodal medical AI. We release Open-PMC, along with the trained models and our codebase.

Large Language Models (LLMs) have transformed software development by enabling code generation, automated debugging, and complex reasoning. However, their continued advancement is constrained by the scarcity of high-quality, publicly available supervised fine-tuning (SFT) datasets tailored for coding tasks. To bridge this gap, we introduce OpenCodeInstruct, the largest open-access instruction tuning dataset, comprising 5 million diverse samples. Each sample includes a programming question, solution, test cases, execution feedback, and LLM-generated quality assessments. We fine-tune various base models, including LLaMA and Qwen, across multiple scales (1B+, 3B+, and 7B+) using our dataset. Comprehensive evaluations on popular benchmarks (HumanEval, MBPP, LiveCodeBench, and BigCodeBench) demonstrate substantial performance improvements achieved by SFT with OpenCodeInstruct. We also present a detailed methodology encompassing seed data curation, synthetic instruction and solution generation, and filtering.

As Large Language Models (LLMs) become increasingly computationally complex, developing efficient deployment strategies, such as quantization, becomes crucial. State-of-the-art Post-training Quantization (PTQ) techniques often rely on calibration processes to maintain the accuracy of these models. However, while these calibration techniques can enhance performance in certain domains, they may not be as effective in others. This paper aims to draw attention to robust statistical approaches that can mitigate such issues. We propose a weight-adaptive PTQ method that can be considered a precursor to calibration-based PTQ methods, guiding the quantization process to preserve the distribution of weights by minimizing the Kullback-Leibler divergence between the quantized weights and the originally trained weights. This minimization ensures that the quantized model retains the Shannon information content of the original model to a great extent, guaranteeing robust and efficient deployment across many tasks. As such, our proposed approach can perform on par with most common calibration-based PTQ methods, establishing a new pre-calibration step for further adjusting the quantized weights with calibration. We show that our pre-calibration results achieve the same accuracy as some existing calibration-based PTQ methods on various LLMs.

Interpreting the inner function of neural networks is crucial for the trustworthy development and deployment of these black-box models. Prior interpretability methods focus on correlation-based measures to attribute model decisions to individual examples. However, these measures are susceptible to noise and spurious correlations encoded in the model during the training phase (e.g., biased inputs, model overfitting, or misspecification). Moreover, this process has proven to result in noisy and unstable attributions that prevent any transparent understanding of the model's behavior. In this paper, we develop a robust interventional-based method grounded by causal analysis to capture cause-effect mechanisms in pre-trained neural networks and their relation to the prediction. Our novel approach relies on path interventions to infer the causal mechanisms within hidden layers and isolate relevant and necessary information (to model prediction), avoiding noisy ones. The result is task-specific causal explanatory graphs that can audit model behavior and express the actual causes underlying its performance. We apply our method to vision models trained on classification tasks. On image classification tasks, we provide extensive quantitative experiments to show that our approach can capture more stable and faithful explanations than standard attribution-based methods. Furthermore, the underlying causal graphs reveal the neural interactions in the model, making it a valuable tool in other applications (e.g., model repair).

In recent years, deep network pruning has attracted significant attention in order to enable the rapid deployment of AI into small devices with computation and memory constraints. Pruning is often achieved by dropping redundant weights, neurons, or layers of a deep network while attempting to retain a comparable test performance. Many deep pruning algorithms have been proposed with impressive empirical success. However, existing approaches lack a quantifiable measure to estimate the compressibility of a sub-network during each pruning iteration and thus may under-prune or over-prune the model. In this work, we propose PQ Index (PQI) to measure the potential compressibility of deep neural networks and use this to develop a Sparsity-informed Adaptive Pruning (SAP) algorithm. Our extensive experiments corroborate the hypothesis that for a generic pruning procedure, PQI decreases first when a large model is being effectively regularized and then increases when its compressibility reaches a limit that appears to correspond to the beginning of underfitting. Subsequently, PQI decreases again when the model collapse and significant deterioration in the performance of the model start to occur. Additionally, our experiments demonstrate that the proposed adaptive pruning algorithm with proper choice of hyper-parameters is superior to the iterative pruning algorithms such as the lottery ticket-based pruning methods, in terms of both compression efficiency and robustness.

The large number of parameters of some prominent language models, such as BERT, makes their fine-tuning on downstream tasks computationally intensive and energy hungry. Previously researchers were focused on lower bit-width integer data types for the forward propagation of language models to save memory and computation. As for the backward propagation, however, only 16-bit floating-point data type has been used for the fine-tuning of BERT. In this work, we use integer arithmetic for both forward and back propagation in the fine-tuning of BERT. We study the effects of varying the integer bit-width on the model's metric performance. Our integer fine-tuning uses integer arithmetic to perform forward propagation and gradient computation of linear, layer-norm, and embedding layers of BERT. We fine-tune BERT using our integer training method on SQuAD v1.1 and SQuAD v2., and GLUE benchmark. We demonstrate that metric performance of fine-tuning 16-bit integer BERT matches both 16-bit and 32-bit floating-point baselines. Furthermore, using the faster and more memory efficient 8-bit integer data type, integer fine-tuning of BERT loses an average of 3.1 points compared to the FP32 baseline.

The rapid rise of AI-generated content has made detecting disinformation increasingly challenging. In particular, multimodal disinformation, i.e., online posts-articles that contain images and texts with fabricated information are specially designed to deceive. While existing AI safety benchmarks primarily address bias and toxicity, multimodal disinformation detection remains largely underexplored. To address this challenge, we present the Vision-Language Disinformation Detection Benchmark VLDBench, the first comprehensive benchmark for detecting disinformation across both unimodal (text-only) and multimodal (text and image) content, comprising 31,000} news article-image pairs, spanning 13 distinct categories, for robust evaluation. VLDBench features a rigorous semi-automated data curation pipeline, with 22 domain experts dedicating 300 plus hours} to annotation, achieving a strong inter-annotator agreement (Cohen kappa = 0.78). We extensively evaluate state-of-the-art Large Language Models (LLMs) and Vision-Language Models (VLMs), demonstrating that integrating textual and visual cues in multimodal news posts improves disinformation detection accuracy by 5 - 35 % compared to unimodal models. Developed in alignment with AI governance frameworks such as the EU AI Act, NIST guidelines, and the MIT AI Risk Repository 2024, VLDBench is expected to become a benchmark for detecting disinformation in online multi-modal contents. Our code and data will be publicly available.

We perform a comprehensive benchmarking of contrastive frameworks for learning multimodal representations in the medical domain. Through this study, we aim to answer the following research questions: (i) How transferable are general-domain representations to the medical domain? (ii) Is multimodal contrastive training sufficient, or does it benefit from unimodal training as well? (iii) What is the impact of feature granularity on the effectiveness of multimodal medical representation learning? To answer these questions, we investigate eight contrastive learning approaches under identical training setups, and train them on 2.8 million image-text pairs from four datasets, and evaluate them on 25 downstream tasks, including classification (zero-shot and linear probing), image-to-text and text-to-image retrieval, and visual question-answering. Our findings suggest a positive answer to the first question, a negative answer to the second question, and the benefit of learning fine-grained features. Finally, we make our code publicly available.

We propose a novel model- and feature-based approach to development of vehicle software systems, where the end architecture is not explicitly defined. Instead, it emerges from an iterative process of search and optimization given certain constraints, requirements and hardware architecture, while retaining the property of single-system illusion, where applications run in a logically uniform environment. One of the key points of the presented approach is the inclusion of modern generative AI, specifically Large Language Models (LLMs), in the loop. With the recent advances in the field, we expect that the LLMs will be able to assist in processing of requirements, generation of formal system models, as well as generation of software deployment specification and test code. The resulting pipeline is automated to a large extent, with feedback being generated at each step.

Conformer-based models have become the dominant end-to-end architecture for speech processing tasks. With the objective of enhancing the conformer architecture for efficient training and inference, we carefully redesigned Conformer with a novel downsampling schema. The proposed model, named Fast Conformer(FC), is 2.8x faster than the original Conformer, supports scaling to Billion parameters without any changes to the core architecture and also achieves state-of-the-art accuracy on Automatic Speech Recognition benchmarks. To enable transcription of long-form speech up to 11 hours, we replaced global attention with limited context attention post-training, while also improving accuracy through fine-tuning with the addition of a global token. Fast Conformer, when combined with a Transformer decoder also outperforms the original Conformer in accuracy and in speed for Speech Translation and Spoken Language Understanding.

We consider a class of assortment optimization problems in an offline data-driven setting. A firm does not know the underlying customer choice model but has access to an offline dataset consisting of the historically offered assortment set, customer choice, and revenue. The objective is to use the offline dataset to find an optimal assortment. Due to the combinatorial nature of assortment optimization, the problem of insufficient data coverage is likely to occur in the offline dataset. Therefore, designing a provably efficient offline learning algorithm becomes a significant challenge. To this end, we propose an algorithm referred to as Pessimistic ASsortment opTimizAtion (PASTA for short) designed based on the principle of pessimism, that can correctly identify the optimal assortment by only requiring the offline data to cover the optimal assortment under general settings. In particular, we establish a regret bound for the offline assortment optimization problem under the celebrated multinomial logit model. We also propose an efficient computational procedure to solve our pessimistic assortment optimization problem. Numerical studies demonstrate the superiority of the proposed method over the existing baseline method.

Deploying deep neural networks on low-resource edge devices is challenging due to their ever-increasing resource requirements. Recent investigations propose multiplication-free neural networks to reduce computation and memory consumption. Shift neural network is one of the most effective tools towards these reductions. However, existing low-bit shift networks are not as accurate as their full precision counterparts and cannot efficiently transfer to a wide range of tasks due to their inherent design flaws. We propose DenseShift network that exploits the following novel designs. First, we demonstrate that the zero-weight values in low-bit shift networks are neither useful to the model capacity nor simplify the model inference. Therefore, we propose to use a zero-free shifting mechanism to simplify inference while increasing the model capacity. Second, we design a new metric to measure the weight freezing issue in training low-bit shift networks, and propose a sign-scale decomposition to improve the training efficiency. Third, we propose the low-variance random initialization strategy to improve the model's performance in transfer learning scenarios. We run extensive experiments on various computer vision and speech tasks. The experimental results show that DenseShift network significantly outperforms existing low-bit multiplication-free networks and can achieve competitive performance to the full-precision counterpart. It also exhibits strong transfer learning performance with no drop in accuracy.

In the English speech-to-text (STT) machine learning task, acoustic models are conventionally trained on uncased Latin characters, and any necessary orthography (such as capitalization, punctuation, and denormalization of non-standard words) is imputed by separate post-processing models. This adds complexity and limits performance, as many formatting tasks benefit from semantic information present in the acoustic signal but absent in transcription. Here we propose a new STT task: end-to-end neural transcription with fully formatted text for target labels. We present baseline Conformer-based models trained on a corpus of 5,000 hours of professionally transcribed earnings calls, achieving a CER of 1.7. As a contribution to the STT research community, we release the corpus free for non-commercial use at https://datasets.kensho.com/datasets/scribe.

We propose Citrinet - a new end-to-end convolutional Connectionist Temporal Classification (CTC) based automatic speech recognition (ASR) model. Citrinet is deep residual neural model which uses 1D time-channel separable convolutions combined with sub-word encoding and squeeze-and-excitation. The resulting architecture significantly reduces the gap between non-autoregressive and sequence-to-sequence and transducer models. We evaluate Citrinet on LibriSpeech, TED-LIUM2, AISHELL-1 and Multilingual LibriSpeech (MLS) English speech datasets. Citrinet accuracy on these datasets is close to the best autoregressive Transducer models.

The integration of Large Language Models (LLMs) and Vision-Language Models (VLMs) opens new avenues for addressing complex challenges in multimodal content analysis, particularly in biased news detection. This study introduces ViLBias, a framework that leverages state of the art LLMs and VLMs to detect linguistic and visual biases in news content, addressing the limitations of traditional text-only approaches. Our contributions include a novel dataset pairing textual content with accompanying visuals from diverse news sources and a hybrid annotation framework, combining LLM-based annotations with human review to enhance quality while reducing costs and improving scalability. We evaluate the efficacy of LLMs and VLMs in identifying biases, revealing their strengths in detecting subtle framing and text-visual inconsistencies. Empirical analysis demonstrates that incorporating visual cues alongside text enhances bias detection accuracy by 3 to 5 %, showcasing the complementary strengths of LLMs in generative reasoning and Small Language Models (SLMs) in classification. This study offers a comprehensive exploration of LLMs and VLMs as tools for detecting multimodal biases in news content, highlighting both their potential and limitations. Our research paves the way for more robust, scalable, and nuanced approaches to media bias detection, contributing to the broader field of natural language processing and multimodal analysis. (The data and code will be made available for research purposes).

CleverHans is a software library that provides standardized reference implementations of adversarial example construction techniques and adversarial training. The library may be used to develop more robust machine learning models and to provide standardized benchmarks of models' performance in the adversarial setting. Benchmarks constructed without a standardized implementation of adversarial example construction are not comparable to each other, because a good result may indicate a robust model or it may merely indicate a weak implementation of the adversarial example construction procedure. This technical report is structured as follows. Section 1 provides an overview of adversarial examples in machine learning and of the CleverHans software. Section 2 presents the core functionalities of the library: namely the attacks based on adversarial examples and defenses to improve the robustness of machine learning models to these attacks. Section 3 describes how to report benchmark results using the library. Section 4 describes the versioning system.

Diffusion models have achieved remarkable progress in the field of video generation. However, their iterative denoising nature requires a large number of inference steps to generate a video, which is slow and computationally expensive. In this paper, we begin with a detailed analysis of the challenges present in existing diffusion distillation methods and propose a novel efficient method, namely AccVideo, to reduce the inference steps for accelerating video diffusion models with synthetic dataset. We leverage the pretrained video diffusion model to generate multiple valid denoising trajectories as our synthetic dataset, which eliminates the use of useless data points during distillation. Based on the synthetic dataset, we design a trajectory-based few-step guidance that utilizes key data points from the denoising trajectories to learn the noise-to-video mapping, enabling video generation in fewer steps. Furthermore, since the synthetic dataset captures the data distribution at each diffusion timestep, we introduce an adversarial training strategy to align the output distribution of the student model with that of our synthetic dataset, thereby enhancing the video quality. Extensive experiments demonstrate that our model achieves 8.5x improvements in generation speed compared to the teacher model while maintaining comparable performance. Compared to previous accelerating methods, our approach is capable of generating videos with higher quality and resolution, i.e., 5-seconds, 720x1280, 24fps.

We introduce Feasible Learning (FL), a sample-centric learning paradigm where models are trained by solving a feasibility problem that bounds the loss for each training sample. In contrast to the ubiquitous Empirical Risk Minimization (ERM) framework, which optimizes for average performance, FL demands satisfactory performance on every individual data point. Since any model that meets the prescribed performance threshold is a valid FL solution, the choice of optimization algorithm and its dynamics play a crucial role in shaping the properties of the resulting solutions. In particular, we study a primal-dual approach which dynamically re-weights the importance of each sample during training. To address the challenge of setting a meaningful threshold in practice, we introduce a relaxation of FL that incorporates slack variables of minimal norm. Our empirical analysis, spanning image classification, age regression, and preference optimization in large language models, demonstrates that models trained via FL can learn from data while displaying improved tail behavior compared to ERM, with only a marginal impact on average performance.

Deep Learning (DL) is prevalently used in various industries to improve decision-making and automate processes, driven by the ever-evolving DL libraries and compilers. The correctness of DL systems is crucial for trust in DL applications. As such, the recent wave of research has been studying the automated synthesis of test-cases (i.e., DNN models and their inputs) for fuzzing DL systems. However, existing model generators only subsume a limited number of operators, lacking the ability to pervasively model operator constraints. To address this challenge, we propose NeuRI, a fully automated approach for generating valid and diverse DL models composed of hundreds of types of operators. NeuRI adopts a three-step process: (i) collecting valid and invalid API traces from various sources; (ii) applying inductive program synthesis over the traces to infer the constraints for constructing valid models; and (iii) using hybrid model generation which incorporates both symbolic and concrete operators. Our evaluation shows that NeuRI improves branch coverage of TensorFlow and PyTorch by 24% and 15% over the state-of-the-art model-level fuzzers. NeuRI finds 100 new bugs for PyTorch and TensorFlow in four months, with 81 already fixed or confirmed. Of these, 9 bugs are labelled as high priority or security vulnerability, constituting 10% of all high-priority bugs of the period. Open-source developers regard error-inducing tests reported by us as "high-quality" and "common in practice".

Despite recent advancements in surface reconstruction, Level of Detail (LoD) 3 building reconstruction remains an unresolved challenge. The main issue pertains to the object-oriented modelling paradigm, which requires georeferencing, watertight geometry, facade semantics, and low-poly representation -- Contrasting unstructured mesh-oriented models. In Texture2LoD3, we introduce a novel method leveraging the ubiquity of 3D building model priors and panoramic street-level images, enabling the reconstruction of LoD3 building models. We observe that prior low-detail building models can serve as valid planar targets for ortho-rectifying street-level panoramic images. Moreover, deploying segmentation on accurately textured low-level building surfaces supports maintaining essential georeferencing, watertight geometry, and low-poly representation for LoD3 reconstruction. In the absence of LoD3 validation data, we additionally introduce the ReLoD3 dataset, on which we experimentally demonstrate that our method leads to improved facade segmentation accuracy by 11% and can replace costly manual projections. We believe that Texture2LoD3 can scale the adoption of LoD3 models, opening applications in estimating building solar potential or enhancing autonomous driving simulations. The project website, code, and data are available here: https://wenzhaotang.github.io/Texture2LoD3/.

We present SeamlessGAN, a method capable of automatically generating tileable texture maps from a single input exemplar. In contrast to most existing methods, focused solely on solving the synthesis problem, our work tackles both problems, synthesis and tileability, simultaneously. Our key idea is to realize that tiling a latent space within a generative network trained using adversarial expansion techniques produces outputs with continuity at the seam intersection that can be then be turned into tileable images by cropping the central area. Since not every value of the latent space is valid to produce high-quality outputs, we leverage the discriminator as a perceptual error metric capable of identifying artifact-free textures during a sampling process. Further, in contrast to previous work on deep texture synthesis, our model is designed and optimized to work with multi-layered texture representations, enabling textures composed of multiple maps such as albedo, normals, etc. We extensively test our design choices for the network architecture, loss function and sampling parameters. We show qualitatively and quantitatively that our approach outperforms previous methods and works for textures of different types.

We introduce SLR, an end-to-end framework for systematic evaluation and training of Large Language Models (LLMs) via Scalable Logical Reasoning. Given a user's task specification, SLR enables scalable, automated synthesis of inductive reasoning tasks with precisely controlled difficulty. For each task, SLR synthesizes (i) a latent ground-truth rule, (ii) an executable validation program used by a symbolic judge to deterministically verify model outputs, and (iii) an instruction prompt for the reasoning task. Using SLR, we create SLR-Bench, a benchmark comprising over 19k prompts spanning 20 curriculum levels that progressively increase in relational, arithmetic, and recursive complexity. Large-scale evaluation reveals that contemporary LLMs readily produce syntactically valid rules, yet often fail at correct logical inference. Recent reasoning LLMs do somewhat better, but incur substantial increases in test-time compute, sometimes exceeding 15k completion tokens. Finally, logic-tuning via SLR doubles Llama-3-8B accuracy on SLR-Bench, achieving parity with Gemini-Flash-Thinking at a fraction of computational cost. SLR is fully automated, requires no human annotation, ensures dataset novelty, and offers a scalable environment for probing and advancing LLMs' reasoning capabilities.

Combinatorial problems are present in a wide range of industries. Constraint Programming (CP) is a well-suited problem-solving paradigm, but its core process, namely constraint modelling, is a bottleneck for wider adoption. Aiming to alleviate this bottleneck, recent studies have explored using Large Language Models (LLMs) as modelling assistants, transforming combinatorial problem descriptions to executable constraint models, similar to coding assistants. However, the existing evaluation datasets for constraint modelling are often limited to small, homogeneous, or domain-specific instances, which do not capture the diversity of real-world scenarios. This work addresses this gap by introducing CP-Bench, a novel benchmark dataset that includes a diverse set of well-known combinatorial problem classes sourced from the CP community, structured explicitly for evaluating LLM-driven CP modelling. With this dataset, and given the variety of constraint modelling frameworks, we compare and evaluate the modelling capabilities of LLMs for three distinct constraint modelling systems, which vary in abstraction level and underlying syntax: the high-level MiniZinc language and Python-based CPMpy library, and the lower-level Python interface of the OR-Tools CP-SAT solver. In order to enhance the ability of LLMs to produce valid constraint models, we systematically evaluate the use of prompt-based and inference-time compute methods adapted from existing LLM-based code generation research. Our results underscore the modelling convenience provided by Python-based frameworks, as well as the effectiveness of documentation-rich system prompts, which, augmented with repeated sampling and self-verification, achieve further improvements, reaching up to 70\% accuracy on this new, highly challenging benchmark.

Mental health remains a challenging problem all over the world, with issues like depression, anxiety becoming increasingly common. Large Language Models (LLMs) have seen a vast application in healthcare, specifically in answering medical questions. However, there is a lack of standard benchmarking datasets for question answering (QA) in mental health. Our work presents a novel multiple choice dataset, MHQA (Mental Health Question Answering), for benchmarking Language models (LMs). Previous mental health datasets have focused primarily on text classification into specific labels or disorders. MHQA, on the other hand, presents question-answering for mental health focused on four key domains: anxiety, depression, trauma, and obsessive/compulsive issues, with diverse question types, namely, factoid, diagnostic, prognostic, and preventive. We use PubMed abstracts as the primary source for QA. We develop a rigorous pipeline for LLM-based identification of information from abstracts based on various selection criteria and converting it into QA pairs. Further, valid QA pairs are extracted based on post-hoc validation criteria. Overall, our MHQA dataset consists of 2,475 expert-verified gold standard instances called MHQA-gold and ~56.1k pairs pseudo labeled using external medical references. We report F1 scores on different LLMs along with few-shot and supervised fine-tuning experiments, further discussing the insights for the scores.

Large Language Models (LLMs) excel at tasks like language processing, strategy games, and reasoning but struggle to build generalizable internal representations essential for adaptive decision-making in agents. For agents to effectively navigate complex environments, they must construct reliable world models. While LLMs perform well on specific benchmarks, they often fail to generalize, leading to brittle representations that limit their real-world effectiveness. Understanding how LLMs build internal world models is key to developing agents capable of consistent, adaptive behavior across tasks. We analyze OthelloGPT, a GPT-based model trained on Othello gameplay, as a controlled testbed for studying representation learning. Despite being trained solely on next-token prediction with random valid moves, OthelloGPT shows meaningful layer-wise progression in understanding board state and gameplay. Early layers capture static attributes like board edges, while deeper layers reflect dynamic tile changes. To interpret these representations, we compare Sparse Autoencoders (SAEs) with linear probes, finding that SAEs offer more robust, disentangled insights into compositional features, whereas linear probes mainly detect features useful for classification. We use SAEs to decode features related to tile color and tile stability, a previously unexamined feature that reflects complex gameplay concepts like board control and long-term planning. We study the progression of linear probe accuracy and tile color using both SAE's and linear probes to compare their effectiveness at capturing what the model is learning. Although we begin with a smaller language model, OthelloGPT, this study establishes a framework for understanding the internal representations learned by GPT models, transformers, and LLMs more broadly. Our code is publicly available: https://github.com/ALT-JS/OthelloSAE.

While the activations of neurons in deep neural networks usually do not have a simple human-understandable interpretation, sparse autoencoders (SAEs) can be used to transform these activations into a higher-dimensional latent space which may be more easily interpretable. However, these SAEs can have millions of distinct latent features, making it infeasible for humans to manually interpret each one. In this work, we build an open-source automated pipeline to generate and evaluate natural language explanations for SAE features using LLMs. We test our framework on SAEs of varying sizes, activation functions, and losses, trained on two different open-weight LLMs. We introduce five new techniques to score the quality of explanations that are cheaper to run than the previous state of the art. One of these techniques, intervention scoring, evaluates the interpretability of the effects of intervening on a feature, which we find explains features that are not recalled by existing methods. We propose guidelines for generating better explanations that remain valid for a broader set of activating contexts, and discuss pitfalls with existing scoring techniques. We use our explanations to measure the semantic similarity of independently trained SAEs, and find that SAEs trained on nearby layers of the residual stream are highly similar. Our large-scale analysis confirms that SAE latents are indeed much more interpretable than neurons, even when neurons are sparsified using top-k postprocessing. Our code is available at https://github.com/EleutherAI/sae-auto-interp, and our explanations are available at https://huggingface.co/datasets/EleutherAI/auto_interp_explanations.

Fine-tuning Large Language Models (LLMs) on specific datasets is a common practice to improve performance on target tasks. However, this performance gain often leads to overfitting, where the model becomes too specialized in either the task or the characteristics of the training data, resulting in a loss of generalization. This paper introduces Selective Self-Rehearsal (SSR), a fine-tuning approach that achieves performance comparable to the standard supervised fine-tuning (SFT) while improving generalization. SSR leverages the fact that there can be multiple valid responses to a query. By utilizing the model's correct responses, SSR reduces model specialization during the fine-tuning stage. SSR first identifies the correct model responses from the training set by deploying an appropriate LLM as a judge. Then, it fine-tunes the model using the correct model responses and the gold response for the remaining samples. The effectiveness of SSR is demonstrated through experiments on the task of identifying unanswerable queries across various datasets. The results show that standard SFT can lead to an average performance drop of up to 16.7% on multiple benchmarks, such as MMLU and TruthfulQA. In contrast, SSR results in close to 2% drop on average, indicating better generalization capabilities compared to standard SFT.

Signature synthesis is a computation technique that generates artificial specimens which can support decision making in automatic signature verification. A lot of work has been dedicated to this subject, which centres on synthesizing dynamic and static two-dimensional handwriting on canvas. This paper proposes a framework to generate synthetic 3D on-air signatures exploiting the lognormality principle, which mimics the complex neuromotor control processes at play as the fingertip moves. Addressing the usual cases involving the development of artificial individuals and duplicated samples, this paper contributes to the synthesis of: (1) the trajectory and velocity of entirely 3D new signatures; (2) kinematic information when only the 3D trajectory of the signature is known, and (3) duplicate samples of 3D real signatures. Validation was conducted by generating synthetic 3D signature databases mimicking real ones and showing that automatic signature verifications of genuine and skilled forgeries report performances similar to those of real and synthetic databases. We also observed that training 3D automatic signature verifiers with duplicates can reduce errors. We further demonstrated that our proposal is also valid for synthesizing 3D air writing and gestures. Finally, a perception test confirmed the human likeness of the generated specimens. The databases generated are publicly available, only for research purposes, at .

A wide range of real-world applications is characterized by their symbolic nature, necessitating a strong capability for symbolic reasoning. This paper investigates the potential application of Large Language Models (LLMs) as symbolic reasoners. We focus on text-based games, significant benchmarks for agents with natural language capabilities, particularly in symbolic tasks like math, map reading, sorting, and applying common sense in text-based worlds. To facilitate these agents, we propose an LLM agent designed to tackle symbolic challenges and achieve in-game objectives. We begin by initializing the LLM agent and informing it of its role. The agent then receives observations and a set of valid actions from the text-based games, along with a specific symbolic module. With these inputs, the LLM agent chooses an action and interacts with the game environments. Our experimental results demonstrate that our method significantly enhances the capability of LLMs as automated agents for symbolic reasoning, and our LLM agent is effective in text-based games involving symbolic tasks, achieving an average performance of 88% across all tasks.

Randomized controlled trials are susceptible to imbalance on covariates predictive of the outcome. Rerandomization and deterministic treatment assignment are two proposed solutions. This paper explores the relationship between rerandomization and deterministic assignment, showing how deterministic assignment is an extreme case of rerandomization. The paper argues that in small experiments, both fully randomized and fully deterministic assignment have limitations. Instead, the researcher should consider setting the rerandomization acceptance probability based on an analysis of covariates and assumptions about the data structure to achieve an optimal alignment between randomness and balance. This allows for the calculation of minimum p-values along with valid permutation tests and fiducial intervals. The paper also introduces tools, including a new, open-source R package named fastrerandomize, to implement rerandomization and explore options for optimal rerandomization acceptance thresholds.

When large language models (LMs) are applied in zero- or few-shot settings to discriminative tasks such as multiple-choice questions, their attentiveness (i.e., probability mass) is spread across many vocabulary tokens that are not valid choices. Such a spread across multiple surface forms with identical meaning is thought to cause an underestimation of a model's true performance, referred to as the "surface form competition" (SFC) hypothesis. This has motivated the introduction of various probability normalization methods. However, many core questions remain unanswered. How do we measure SFC or attentiveness? Are there direct ways of increasing attentiveness on valid choices? Does increasing attentiveness always improve task accuracy? We propose a mathematical formalism for studying this phenomenon, provide a metric for quantifying attentiveness, and identify a simple method for increasing it -- namely, in-context learning with even just one example containing answer choices. The formalism allows us to quantify SFC and bound its impact. Our experiments on three diverse datasets and six LMs reveal several surprising findings. For example, encouraging models to generate a valid answer choice can, in fact, be detrimental to task performance for some LMs, and prior probability normalization methods are less effective (sometimes even detrimental) to instruction-tuned LMs. We conclude with practical insights for effectively using prompted LMs for multiple-choice tasks.

Existing metrics for evaluating the quality of automatically generated questions such as BLEU, ROUGE, BERTScore, and BLEURT compare the reference and predicted questions, providing a high score when there is a considerable lexical overlap or semantic similarity between the candidate and the reference questions. This approach has two major shortcomings. First, we need expensive human-provided reference questions. Second, it penalises valid questions that may not have high lexical or semantic similarity to the reference questions. In this paper, we propose a new metric, RQUGE, based on the answerability of the candidate question given the context. The metric consists of a question-answering and a span scorer modules, using pre-trained models from existing literature, thus it can be used without any further training. We demonstrate that RQUGE has a higher correlation with human judgment without relying on the reference question. Additionally, RQUGE is shown to be more robust to several adversarial corruptions. Furthermore, we illustrate that we can significantly improve the performance of QA models on out-of-domain datasets by fine-tuning on synthetic data generated by a question generation model and re-ranked by RQUGE.

We present the ARC-DA dataset, a direct-answer ("open response", "freeform") version of the ARC (AI2 Reasoning Challenge) multiple-choice dataset. While ARC has been influential in the community, its multiple-choice format is unrepresentative of real-world questions, and multiple choice formats can be particularly susceptible to artifacts. The ARC-DA dataset addresses these concerns by converting questions to direct-answer format using a combination of crowdsourcing and expert review. The resulting dataset contains 2985 questions with a total of 8436 valid answers (questions typically have more than one valid answer). ARC-DA is one of the first DA datasets of natural questions that often require reasoning, and where appropriate question decompositions are not evident from the questions themselves. We describe the conversion approach taken, appropriate evaluation metrics, and several strong models. Although high, the best scores (81% GENIE, 61.4% F1, 63.2% ROUGE-L) still leave considerable room for improvement. In addition, the dataset provides a natural setting for new research on explanation, as many questions require reasoning to construct answers. We hope the dataset spurs further advances in complex question-answering by the community. ARC-DA is available at https://allenai.org/data/arc-da

We present BIS Reasoning 1.0, the first large-scale Japanese dataset of syllogistic reasoning problems explicitly designed to evaluate belief-inconsistent reasoning in large language models (LLMs). Unlike prior datasets such as NeuBAROCO and JFLD, which focus on general or belief-aligned reasoning, BIS Reasoning 1.0 introduces logically valid yet belief-inconsistent syllogisms to uncover reasoning biases in LLMs trained on human-aligned corpora. We benchmark state-of-the-art models - including GPT models, Claude models, and leading Japanese LLMs - revealing significant variance in performance, with GPT-4o achieving 79.54% accuracy. Our analysis identifies critical weaknesses in current LLMs when handling logically valid but belief-conflicting inputs. These findings have important implications for deploying LLMs in high-stakes domains such as law, healthcare, and scientific literature, where truth must override intuitive belief to ensure integrity and safety.

Human cognition is deeply intertwined with a sense of time, known as Chronoception. This sense allows us to judge how long facts remain valid and when knowledge becomes outdated. Despite progress in vision, language, and motor control, AI still struggles to reason about temporal validity. We introduce Chronocept, the first benchmark to model temporal validity as a continuous probability distribution over time. Using skew-normal curves fitted along semantically decomposed temporal axes, Chronocept captures nuanced patterns of emergence, decay, and peak relevance. It includes two datasets: Benchmark I (atomic facts) and Benchmark II (multi-sentence passages). Annotations show strong inter-annotator agreement (84% and 89%). Our baselines predict curve parameters - location, scale, and skewness - enabling interpretable, generalizable learning and outperforming classification-based approaches. Chronocept fills a foundational gap in AI's temporal reasoning, supporting applications in knowledge grounding, fact-checking, retrieval-augmented generation (RAG), and proactive agents. Code and data are publicly available.

Safety-critical perception systems require both reliable uncertainty quantification and principled abstention mechanisms to maintain safety under diverse operational conditions. We present a novel dual-threshold conformalization framework that provides statistically-guaranteed uncertainty estimates while enabling selective prediction in high-risk scenarios. Our approach uniquely combines a conformal threshold ensuring valid prediction sets with an abstention threshold optimized through ROC analysis, providing distribution-free coverage guarantees (\ge 1 - \alpha) while identifying unreliable predictions. Through comprehensive evaluation on CIFAR-100, ImageNet1K, and ModelNet40 datasets, we demonstrate superior robustness across camera and LiDAR modalities under varying environmental perturbations. The framework achieves exceptional detection performance (AUC: 0.993\to0.995) under severe conditions while maintaining high coverage (>90.0\%) and enabling adaptive abstention (13.5\%\to63.4\%\pm0.5) as environmental severity increases. For LiDAR-based perception, our approach demonstrates particularly strong performance, maintaining robust coverage (>84.5\%) while appropriately abstaining from unreliable predictions. Notably, the framework shows remarkable stability under heavy perturbations, with detection performance (AUC: 0.995\pm0.001) significantly outperforming existing methods across all modalities. Our unified approach bridges the gap between theoretical guarantees and practical deployment needs, offering a robust solution for safety-critical autonomous systems operating in challenging real-world conditions.

Model selection/optimization in conformal inference is challenging, since it may break the exchangeability between labeled and unlabeled data. We study this problem in the context of conformal selection, which uses conformal p-values to select ``interesting'' instances with large unobserved labels from a pool of unlabeled data, while controlling the FDR in finite sample. For validity, existing solutions require the model choice to be independent of the data used to construct the p-values and calibrate the selection set. However, when presented with many model choices and limited labeled data, it is desirable to (i) select the best model in a data-driven manner, and (ii) mitigate power loss due to sample splitting. This paper presents OptCS, a general framework that allows valid statistical testing (selection) after flexible data-driven model optimization. We introduce general conditions under which OptCS constructs valid conformal p-values despite substantial data reuse and handles complex p-value dependencies to maintain finite-sample FDR control via a novel multiple testing procedure. We instantiate this general recipe to propose three FDR-controlling procedures, each optimizing the models differently: (i) selecting the most powerful one among multiple pre-trained candidate models, (ii) using all data for model fitting without sample splitting, and (iii) combining full-sample model fitting and selection. We demonstrate the efficacy of our methods via simulation studies and real applications in drug discovery and alignment of large language models in radiology report generation.

Recent advancements in deep learning have led to widespread use of techniques for audio content generation, notably employing Denoising Diffusion Probabilistic Models (DDPM) across various tasks. Among these, Foley Sound Synthesis is of particular interest for its role in applications for the creation of multimedia content. Given the temporal-dependent nature of sound, it is crucial to design generative models that can effectively handle the sequential modeling of audio samples. Selective State Space Models (SSMs) have recently been proposed as a valid alternative to previously proposed techniques, demonstrating competitive performance with lower computational complexity. In this paper, we introduce MambaFoley, a diffusion-based model that, to the best of our knowledge, is the first to leverage the recently proposed SSM known as Mamba for the Foley sound generation task. To evaluate the effectiveness of the proposed method, we compare it with a state-of-the-art Foley sound generative model using both objective and subjective analyses.

While fine-tuned large language models (LLMs) excel in generating grammatically valid SQL in Text-to-SQL parsing, they often struggle to ensure semantic accuracy in queries, leading to user confusion and diminished system usability. To tackle this challenge, we introduce SQLFixAgent, a new consistency-enhanced multi-agent collaborative framework designed for detecting and repairing erroneous SQL. Our framework comprises a core agent, SQLRefiner, alongside two auxiliary agents: SQLReviewer and QueryCrafter. The SQLReviewer agent employs the rubber duck debugging method to identify potential semantic mismatches between SQL and user query. If the error is detected, the QueryCrafter agent generates multiple SQL as candidate repairs using a fine-tuned SQLTool. Subsequently, leveraging similar repair retrieval and failure memory reflection, the SQLRefiner agent selects the most fitting SQL statement from the candidates as the final repair. We evaluated our proposed framework on five Text-to-SQL benchmarks. The experimental results show that our method consistently enhances the performance of the baseline model, specifically achieving an execution accuracy improvement of over 3\% on the Bird benchmark. Our framework also has a higher token efficiency compared to other advanced methods, making it more competitive.

We address the problem of regressing 3D human pose and shape from a single image, with a focus on 3D accuracy. The current best methods leverage large datasets of 3D pseudo-ground-truth (p-GT) and 2D keypoints, leading to robust performance. With such methods, we observe a paradoxical decline in 3D pose accuracy with increasing 2D accuracy. This is caused by biases in the p-GT and the use of an approximate camera projection model. We quantify the error induced by current camera models and show that fitting 2D keypoints and p-GT accurately causes incorrect 3D poses. Our analysis defines the invalid distances within which minimizing 2D and p-GT losses is detrimental. We use this to formulate a new loss Threshold-Adaptive Loss Scaling (TALS) that penalizes gross 2D and p-GT losses but not smaller ones. With such a loss, there are many 3D poses that could equally explain the 2D evidence. To reduce this ambiguity we need a prior over valid human poses but such priors can introduce unwanted bias. To address this, we exploit a tokenized representation of human pose and reformulate the problem as token prediction. This restricts the estimated poses to the space of valid poses, effectively providing a uniform prior. Extensive experiments on the EMDB and 3DPW datasets show that our reformulated keypoint loss and tokenization allows us to train on in-the-wild data while improving 3D accuracy over the state-of-the-art. Our models and code are available for research at https://tokenhmr.is.tue.mpg.de.

Image interpolation based on diffusion models is promising in creating fresh and interesting images. Advanced interpolation methods mainly focus on spherical linear interpolation, where images are encoded into the noise space and then interpolated for denoising to images. However, existing methods face challenges in effectively interpolating natural images (not generated by diffusion models), thereby restricting their practical applicability. Our experimental investigations reveal that these challenges stem from the invalidity of the encoding noise, which may no longer obey the expected noise distribution, e.g., a normal distribution. To address these challenges, we propose a novel approach to correct noise for image interpolation, NoiseDiffusion. Specifically, NoiseDiffusion approaches the invalid noise to the expected distribution by introducing subtle Gaussian noise and introduces a constraint to suppress noise with extreme values. In this context, promoting noise validity contributes to mitigating image artifacts, but the constraint and introduced exogenous noise typically lead to a reduction in signal-to-noise ratio, i.e., loss of original image information. Hence, NoiseDiffusion performs interpolation within the noisy image space and injects raw images into these noisy counterparts to address the challenge of information loss. Consequently, NoiseDiffusion enables us to interpolate natural images without causing artifacts or information loss, thus achieving the best interpolation results.

One of the key issues in Mandarin Chinese text-to-speech (TTS) systems is polyphone disambiguation when doing grapheme-to-phoneme (G2P) conversion. In this paper, we introduce a novel method to solve the problem as a generation task. Following the trending research of large language models (LLM) and prompt learning, the proposed method consists of three modules. Retrieval module incorporates external knowledge which is a multi-level semantic dictionary of Chinese polyphonic characters to format the sentence into a prompt. Generation module adopts the decoder-only Transformer architecture to induce the target text. Postprocess module corrects the generated text into a valid result if needed. Experimental results show that our method outperforms the existing methods on a public dataset called CPP. We also empirically study the impacts of different templates of the prompt, different sizes of training data, and whether to incorporate external knowledge.

Unobserved confounding is common in many applications, making causal inference from observational data challenging. As a remedy, causal sensitivity analysis is an important tool to draw causal conclusions under unobserved confounding with mathematical guarantees. In this paper, we propose NeuralCSA, a neural framework for generalized causal sensitivity analysis. Unlike previous work, our framework is compatible with (i) a large class of sensitivity models, including the marginal sensitivity model, f-sensitivity models, and Rosenbaum's sensitivity model; (ii) different treatment types (i.e., binary and continuous); and (iii) different causal queries, including (conditional) average treatment effects and simultaneous effects on multiple outcomes. The generality of \frameworkname is achieved by learning a latent distribution shift that corresponds to a treatment intervention using two conditional normalizing flows. We provide theoretical guarantees that NeuralCSA is able to infer valid bounds on the causal query of interest and also demonstrate this empirically using both simulated and real-world data.

While state-of-the-art monocular depth estimation approaches achieve impressive results in ideal settings, they are highly unreliable under challenging illumination and weather conditions, such as at nighttime or in the presence of rain. In this paper, we uncover these safety-critical issues and tackle them with md4all: a simple and effective solution that works reliably under both adverse and ideal conditions, as well as for different types of learning supervision. We achieve this by exploiting the efficacy of existing methods under perfect settings. Therefore, we provide valid training signals independently of what is in the input. First, we generate a set of complex samples corresponding to the normal training ones. Then, we train the model by guiding its self- or full-supervision by feeding the generated samples and computing the standard losses on the corresponding original images. Doing so enables a single model to recover information across diverse conditions without modifications at inference time. Extensive experiments on two challenging public datasets, namely nuScenes and Oxford RobotCar, demonstrate the effectiveness of our techniques, outperforming prior works by a large margin in both standard and challenging conditions. Source code and data are available at: https://md4all.github.io.

Wide-scale use of visual surveillance in public spaces puts individual privacy at stake while increasing resource consumption (energy, bandwidth, and computation). Neuromorphic vision sensors (event-cameras) have been recently considered a valid solution to the privacy issue because they do not capture detailed RGB visual information of the subjects in the scene. However, recent deep learning architectures have been able to reconstruct images from event cameras with high fidelity, reintroducing a potential threat to privacy for event-based vision applications. In this paper, we aim to anonymize event-streams to protect the identity of human subjects against such image reconstruction attacks. To achieve this, we propose an end-to-end network architecture jointly optimized for the twofold objective of preserving privacy and performing a downstream task such as person ReId. Our network learns to scramble events, enforcing the degradation of images recovered from the privacy attacker. In this work, we also bring to the community the first ever event-based person ReId dataset gathered to evaluate the performance of our approach. We validate our approach with extensive experiments and report results on the synthetic event data simulated from the publicly available SoftBio dataset and our proposed Event-ReId dataset.

Research into 6G networks has been initiated to support a variety of critical artificial intelligence (AI) assisted applications such as autonomous driving. In such applications, AI-based decisions should be performed in a real-time manner. These decisions include resource allocation, localization, channel estimation, etc. Considering the black-box nature of existing AI-based models, it is highly challenging to understand and trust the decision-making behavior of such models. Therefore, explaining the logic behind those models through explainable AI (XAI) techniques is essential for their employment in critical applications. This manuscript proposes a novel XAI-based channel estimation (XAI-CHEST) scheme that provides detailed reasonable interpretability of the deep learning (DL) models that are employed in doubly-selective channel estimation. The aim of the proposed XAI-CHEST scheme is to identify the relevant model inputs by inducing high noise on the irrelevant ones. As a result, the behavior of the studied DL-based channel estimators can be further analyzed and evaluated based on the generated interpretations. Simulation results show that the proposed XAI-CHEST scheme provides valid interpretations of the DL-based channel estimators for different scenarios.

Human label variation (Plank 2022), or annotation disagreement, exists in many natural language processing (NLP) tasks. To be robust and trusted, NLP models need to identify such variation and be able to explain it. To this end, we created the first ecologically valid explanation dataset with diverse reasoning, LiveNLI. LiveNLI contains annotators' highlights and free-text explanations for the label(s) of their choice for 122 English Natural Language Inference items, each with at least 10 annotations. We used its explanations for chain-of-thought prompting, and found there is still room for improvement in GPT-3's ability to predict label distribution with in-context learning.

We study the problem of uncertainty quantification via prediction sets, in an online setting where the data distribution may vary arbitrarily over time. Recent work develops online conformal prediction techniques that leverage regret minimization algorithms from the online learning literature to learn prediction sets with approximately valid coverage and small regret. However, standard regret minimization could be insufficient for handling changing environments, where performance guarantees may be desired not only over the full time horizon but also in all (sub-)intervals of time. We develop new online conformal prediction methods that minimize the strongly adaptive regret, which measures the worst-case regret over all intervals of a fixed length. We prove that our methods achieve near-optimal strongly adaptive regret for all interval lengths simultaneously, and approximately valid coverage. Experiments show that our methods consistently obtain better coverage and smaller prediction sets than existing methods on real-world tasks, such as time series forecasting and image classification under distribution shift.

We present a new distribution-free conformal prediction algorithm for sequential data (e.g., time series), called the sequential predictive conformal inference (SPCI). We specifically account for the nature that time series data are non-exchangeable, and thus many existing conformal prediction algorithms are not applicable. The main idea is to adaptively re-estimate the conditional quantile of non-conformity scores (e.g., prediction residuals), upon exploiting the temporal dependence among them. More precisely, we cast the problem of conformal prediction interval as predicting the quantile of a future residual, given a user-specified point prediction algorithm. Theoretically, we establish asymptotic valid conditional coverage upon extending consistency analyses in quantile regression. Using simulation and real-data experiments, we demonstrate a significant reduction in interval width of SPCI compared to other existing methods under the desired empirical coverage.

Traditionally, monocular 3D human pose estimation employs a machine learning model to predict the most likely 3D pose for a given input image. However, a single image can be highly ambiguous and induces multiple plausible solutions for the 2D-3D lifting step which results in overly confident 3D pose predictors. To this end, we propose DiffPose, a conditional diffusion model, that predicts multiple hypotheses for a given input image. In comparison to similar approaches, our diffusion model is straightforward and avoids intensive hyperparameter tuning, complex network structures, mode collapse, and unstable training. Moreover, we tackle a problem of the common two-step approach that first estimates a distribution of 2D joint locations via joint-wise heatmaps and consecutively approximates them based on first- or second-moment statistics. Since such a simplification of the heatmaps removes valid information about possibly correct, though labeled unlikely, joint locations, we propose to represent the heatmaps as a set of 2D joint candidate samples. To extract information about the original distribution from these samples we introduce our embedding transformer that conditions the diffusion model. Experimentally, we show that DiffPose slightly improves upon the state of the art for multi-hypothesis pose estimation for simple poses and outperforms it by a large margin for highly ambiguous poses.

Spontaneous speech has many affective and pragmatic functions that are interesting and challenging to model in TTS. However, the presence of reduced articulation, fillers, repetitions, and other disfluencies in spontaneous speech make the text and acoustics less aligned than in read speech, which is problematic for attention-based TTS. We propose a TTS architecture that can rapidly learn to speak from small and irregular datasets, while also reproducing the diversity of expressive phenomena present in spontaneous speech. Specifically, we add utterance-level prosody control to an existing neural HMM-based TTS system which is capable of stable, monotonic alignments for spontaneous speech. We objectively evaluate control accuracy and perform perceptual tests that demonstrate that prosody control does not degrade synthesis quality. To exemplify the power of combining prosody control and ecologically valid data for reproducing intricate spontaneous speech phenomena, we evaluate the system's capability of synthesizing two types of creaky voice. Audio samples are available at https://www.speech.kth.se/tts-demos/prosodic-hmm/

This paper presents a summary of the Competition on Face Morphing Attack Detection Based on Privacy-aware Synthetic Training Data (SYN-MAD) held at the 2022 International Joint Conference on Biometrics (IJCB 2022). The competition attracted a total of 12 participating teams, both from academia and industry and present in 11 different countries. In the end, seven valid submissions were submitted by the participating teams and evaluated by the organizers. The competition was held to present and attract solutions that deal with detecting face morphing attacks while protecting people's privacy for ethical and legal reasons. To ensure this, the training data was limited to synthetic data provided by the organizers. The submitted solutions presented innovations that led to outperforming the considered baseline in many experimental settings. The evaluation benchmark is now available at: https://github.com/marcohuber/SYN-MAD-2022.

We propose a new differentiable probabilistic model over DAGs (DP-DAG). DP-DAG allows fast and differentiable DAG sampling suited to continuous optimization. To this end, DP-DAG samples a DAG by successively (1) sampling a linear ordering of the node and (2) sampling edges consistent with the sampled linear ordering. We further propose VI-DP-DAG, a new method for DAG learning from observational data which combines DP-DAG with variational inference. Hence,VI-DP-DAG approximates the posterior probability over DAG edges given the observed data. VI-DP-DAG is guaranteed to output a valid DAG at any time during training and does not require any complex augmented Lagrangian optimization scheme in contrast to existing differentiable DAG learning approaches. In our extensive experiments, we compare VI-DP-DAG to other differentiable DAG learning baselines on synthetic and real datasets. VI-DP-DAG significantly improves DAG structure and causal mechanism learning while training faster than competitors.

This paper summarizes our entries to both subtasks of the first DialDoc shared task which focuses on the agent response prediction task in goal-oriented document-grounded dialogs. The task is split into two subtasks: predicting a span in a document that grounds an agent turn and generating an agent response based on a dialog and grounding document. In the first subtask, we restrict the set of valid spans to the ones defined in the dataset, use a biaffine classifier to model spans, and finally use an ensemble of different models. For the second subtask, we use a cascaded model which grounds the response prediction on the predicted span instead of the full document. With these approaches, we obtain significant improvements in both subtasks compared to the baseline.

While theoretically appealing, the application of the Wasserstein distance to large-scale machine learning problems has been hampered by its prohibitive computational cost. The sliced Wasserstein distance and its variants improve the computational efficiency through the random projection, yet they suffer from low accuracy if the number of projections is not sufficiently large, because the majority of projections result in trivially small values. In this work, we propose a new family of distance metrics, called augmented sliced Wasserstein distances (ASWDs), constructed by first mapping samples to higher-dimensional hypersurfaces parameterized by neural networks. It is derived from a key observation that (random) linear projections of samples residing on these hypersurfaces would translate to much more flexible nonlinear projections in the original sample space, so they can capture complex structures of the data distribution. We show that the hypersurfaces can be optimized by gradient ascent efficiently. We provide the condition under which the ASWD is a valid metric and show that this can be obtained by an injective neural network architecture. Numerical results demonstrate that the ASWD significantly outperforms other Wasserstein variants for both synthetic and real-world problems.

Recent work has shown how denoising and contractive autoencoders implicitly capture the structure of the data-generating density, in the case where the corruption noise is Gaussian, the reconstruction error is the squared error, and the data is continuous-valued. This has led to various proposals for sampling from this implicitly learned density function, using Langevin and Metropolis-Hastings MCMC. However, it remained unclear how to connect the training procedure of regularized auto-encoders to the implicit estimation of the underlying data-generating distribution when the data are discrete, or using other forms of corruption process and reconstruction errors. Another issue is the mathematical justification which is only valid in the limit of small corruption noise. We propose here a different attack on the problem, which deals with all these issues: arbitrary (but noisy enough) corruption, arbitrary reconstruction loss (seen as a log-likelihood), handling both discrete and continuous-valued variables, and removing the bias due to non-infinitesimal corruption noise (or non-infinitesimal contractive penalty).

We introduce the Llama-Nemotron series of models, an open family of heterogeneous reasoning models that deliver exceptional reasoning capabilities, inference efficiency, and an open license for enterprise use. The family comes in three sizes -- Nano (8B), Super (49B), and Ultra (253B) -- and performs competitively with state-of-the-art reasoning models such as DeepSeek-R1 while offering superior inference throughput and memory efficiency. In this report, we discuss the training procedure for these models, which entails using neural architecture search from Llama 3 models for accelerated inference, knowledge distillation, and continued pretraining, followed by a reasoning-focused post-training stage consisting of two main parts: supervised fine-tuning and large scale reinforcement learning. Llama-Nemotron models are the first open-source models to support a dynamic reasoning toggle, allowing users to switch between standard chat and reasoning modes during inference. To further support open research and facilitate model development, we provide the following resources: 1. We release the Llama-Nemotron reasoning models -- LN-Nano, LN-Super, and LN-Ultra -- under the commercially permissive NVIDIA Open Model License Agreement. 2. We release the complete post-training dataset: Llama-Nemotron-Post-Training-Dataset. 3. We also release our training codebases: NeMo, NeMo-Aligner, and Megatron-LM.

Multimodal foundation models, such as Gemini and ChatGPT, have revolutionized human-machine interactions by seamlessly integrating various forms of data. Developing a universal spoken language model that comprehends a wide range of natural language instructions is critical for bridging communication gaps and facilitating more intuitive interactions. However, the absence of a comprehensive evaluation benchmark poses a significant challenge. We present Dynamic-SUPERB Phase-2, an open and evolving benchmark for the comprehensive evaluation of instruction-based universal speech models. Building upon the first generation, this second version incorporates 125 new tasks contributed collaboratively by the global research community, expanding the benchmark to a total of 180 tasks, making it the largest benchmark for speech and audio evaluation. While the first generation of Dynamic-SUPERB was limited to classification tasks, Dynamic-SUPERB Phase-2 broadens its evaluation capabilities by introducing a wide array of novel and diverse tasks, including regression and sequence generation, across speech, music, and environmental audio. Evaluation results indicate that none of the models performed well universally. SALMONN-13B excelled in English ASR, while WavLLM demonstrated high accuracy in emotion recognition, but current models still require further innovations to handle a broader range of tasks. We will soon open-source all task data and the evaluation pipeline.

We release the Nemotron-4 340B model family, including Nemotron-4-340B-Base, Nemotron-4-340B-Instruct, and Nemotron-4-340B-Reward. Our models are open access under the NVIDIA Open Model License Agreement, a permissive model license that allows distribution, modification, and use of the models and its outputs. These models perform competitively to open access models on a wide range of evaluation benchmarks, and were sized to fit on a single DGX H100 with 8 GPUs when deployed in FP8 precision. We believe that the community can benefit from these models in various research studies and commercial applications, especially for generating synthetic data to train smaller language models. Notably, over 98% of data used in our model alignment process is synthetically generated, showcasing the effectiveness of these models in generating synthetic data. To further support open research and facilitate model development, we are also open-sourcing the synthetic data generation pipeline used in our model alignment process.

Prior to the deep learning era, shape was commonly used to describe the objects. Nowadays, state-of-the-art (SOTA) algorithms in medical imaging are predominantly diverging from computer vision, where voxel grids, meshes, point clouds, and implicit surface models are used. This is seen from numerous shape-related publications in premier vision conferences as well as the growing popularity of ShapeNet (about 51,300 models) and Princeton ModelNet (127,915 models). For the medical domain, we present a large collection of anatomical shapes (e.g., bones, organs, vessels) and 3D models of surgical instrument, called MedShapeNet, created to facilitate the translation of data-driven vision algorithms to medical applications and to adapt SOTA vision algorithms to medical problems. As a unique feature, we directly model the majority of shapes on the imaging data of real patients. As of today, MedShapeNet includes 23 dataset with more than 100,000 shapes that are paired with annotations (ground truth). Our data is freely accessible via a web interface and a Python application programming interface (API) and can be used for discriminative, reconstructive, and variational benchmarks as well as various applications in virtual, augmented, or mixed reality, and 3D printing. Exemplary, we present use cases in the fields of classification of brain tumors, facial and skull reconstructions, multi-class anatomy completion, education, and 3D printing. In future, we will extend the data and improve the interfaces. The project pages are: https://medshapenet.ikim.nrw/ and https://github.com/Jianningli/medshapenet-feedback

We present foundation language models developed to power Apple Intelligence features, including a ~3 billion parameter model designed to run efficiently on devices and a large server-based language model designed for Private Cloud Compute. These models are designed to perform a wide range of tasks efficiently, accurately, and responsibly. This report describes the model architecture, the data used to train the model, the training process, how the models are optimized for inference, and the evaluation results. We highlight our focus on Responsible AI and how the principles are applied throughout the model development.

Despite the advancements of open-source large language models (LLMs) and their variants, e.g., LLaMA and Vicuna, they remain significantly limited in performing higher-level tasks, such as following human instructions to use external tools (APIs). This is because current instruction tuning largely focuses on basic language tasks instead of the tool-use domain. This is in contrast to state-of-the-art (SOTA) LLMs, e.g., ChatGPT, which have demonstrated excellent tool-use capabilities but are unfortunately closed source. To facilitate tool-use capabilities within open-source LLMs, we introduce ToolLLM, a general tool-use framework of data construction, model training and evaluation. We first present ToolBench, an instruction-tuning dataset for tool use, which is created automatically using ChatGPT. Specifically, we collect 16,464 real-world RESTful APIs spanning 49 categories from RapidAPI Hub, then prompt ChatGPT to generate diverse human instructions involving these APIs, covering both single-tool and multi-tool scenarios. Finally, we use ChatGPT to search for a valid solution path (chain of API calls) for each instruction. To make the searching process more efficient, we develop a novel depth-first search-based decision tree (DFSDT), enabling LLMs to evaluate multiple reasoning traces and expand the search space. We show that DFSDT significantly enhances the planning and reasoning capabilities of LLMs. For efficient tool-use assessment, we develop an automatic evaluator: ToolEval. We fine-tune LLaMA on ToolBench and obtain ToolLLaMA. Our ToolEval reveals that ToolLLaMA demonstrates a remarkable ability to execute complex instructions and generalize to unseen APIs, and exhibits comparable performance to ChatGPT. To make the pipeline more practical, we devise a neural API retriever to recommend appropriate APIs for each instruction, negating the need for manual API selection.

Constructing large-scale datasets for the GitHub issue resolution task is crucial for both training and evaluating the software engineering capabilities of Large Language Models (LLMs). However, the traditional process for creating such benchmarks is notoriously challenging and labor-intensive, particularly in the stages of setting up evaluation environments, grading test outcomes, and validating task instances. In this paper, we propose SWE-Factory, an automated pipeline designed to address these challenges. To tackle these issues, our pipeline integrates three core automated components. First, we introduce SWE-Builder, a multi-agent system that automates evaluation environment construction, which employs four specialized agents that work in a collaborative, iterative loop and leverages an environment memory pool to enhance efficiency. Second, we introduce a standardized, exit-code-based grading method that eliminates the need for manually writing custom parsers. Finally, we automate the fail2pass validation process using these reliable exit code signals. Experiments on 671 issues across four programming languages show that our pipeline can effectively construct valid task instances; for example, with GPT-4.1-mini, our SWE-Builder constructs 269 valid instances at 0.045 per instance, while with Gemini-2.5-flash, it achieves comparable performance at the lowest cost of 0.024 per instance. We also demonstrate that our exit-code-based grading achieves 100% accuracy compared to manual inspection, and our automated fail2pass validation reaches a precision of 0.92 and a recall of 1.00. We hope our automated pipeline will accelerate the collection of large-scale, high-quality GitHub issue resolution datasets for both training and evaluation. Our code and datasets are released at https://github.com/DeepSoftwareAnalytics/swe-factory.

Despite the success of chain of thought in enhancing language model reasoning, the underlying process remains less well understood. Although logically sound reasoning appears inherently crucial for chain of thought, prior studies surprisingly reveal minimal impact when using invalid demonstrations instead. Furthermore, the conventional chain of thought does not inform language models on what mistakes to avoid, which potentially leads to more errors. Hence, inspired by how humans can learn from both positive and negative examples, we propose contrastive chain of thought to enhance language model reasoning. Compared to the conventional chain of thought, our approach provides both valid and invalid reasoning demonstrations, to guide the model to reason step-by-step while reducing reasoning mistakes. To improve generalization, we introduce an automatic method to construct contrastive demonstrations. Our experiments on reasoning benchmarks demonstrate that contrastive chain of thought can serve as a general enhancement of chain-of-thought prompting.

Code provides a general syntactic structure to build complex programs and perform precise computations when paired with a code interpreter - we hypothesize that language models (LMs) can leverage code-writing to improve Chain of Thought reasoning not only for logic and arithmetic tasks, but also for semantic ones (and in particular, those that are a mix of both). For example, consider prompting an LM to write code that counts the number of times it detects sarcasm in an essay: the LM may struggle to write an implementation for "detect_sarcasm(string)" that can be executed by the interpreter (handling the edge cases would be insurmountable). However, LMs may still produce a valid solution if they not only write code, but also selectively "emulate" the interpreter by generating the expected output of "detect_sarcasm(string)". In this work, we propose Chain of Code (CoC), a simple yet surprisingly effective extension that improves LM code-driven reasoning. The key idea is to encourage LMs to format semantic sub-tasks in a program as flexible pseudocode that the interpreter can explicitly catch undefined behaviors and hand off to simulate with an LM (as an "LMulator"). Experiments demonstrate that Chain of Code outperforms Chain of Thought and other baselines across a variety of benchmarks; on BIG-Bench Hard, Chain of Code achieves 84%, a gain of 12% over Chain of Thought. In a nutshell, CoC broadens the scope of reasoning questions that LMs can answer by "thinking in code".

Recent studies generally enhance MLLMs' reasoning capabilities via supervised fine-tuning on high-quality chain-of-thought reasoning data, which often leads models to merely imitate successful reasoning paths without understanding what the wrong reasoning paths are. In this work, we aim to enhance the MLLMs' reasoning ability beyond passively imitating positive reasoning paths. To this end, we design Step-wise Group Relative Policy Optimization (StepGRPO), a new online reinforcement learning framework that enables MLLMs to self-improve reasoning ability via simple, effective and dense step-wise rewarding. Specifically, StepGRPO introduces two novel rule-based reasoning rewards: Step-wise Reasoning Accuracy Reward (StepRAR) and Step-wise Reasoning Validity Reward (StepRVR). StepRAR rewards the reasoning paths that contain necessary intermediate reasoning steps via a soft key-step matching technique, while StepRAR rewards reasoning paths that follow a well-structured and logically consistent reasoning process through a reasoning completeness and logic evaluation strategy. With the proposed StepGRPO, we introduce R1-VL, a series of MLLMs with outstanding capabilities in step-by-step reasoning. Extensive experiments over 8 benchmarks demonstrate the superiority of our methods.

Evaluating natural language generation (NLG) systems is challenging due to the diversity of valid outputs. While human evaluation is the gold standard, it suffers from inconsistencies, lack of standardisation, and demographic biases, limiting reproducibility. LLM-based evaluation offers a scalable alternative but is highly sensitive to prompt design, where small variations can lead to significant discrepancies. In this work, we propose an inversion learning method that learns effective reverse mappings from model outputs back to their input instructions, enabling the automatic generation of highly effective, model-specific evaluation prompts. Our method requires only a single evaluation sample and eliminates the need for time-consuming manual prompt engineering, thereby improving both efficiency and robustness. Our work contributes toward a new direction for more robust and efficient LLM-based evaluation.

Segment anything model (SAM) addresses two practical yet challenging segmentation tasks: segment anything (SegAny), which utilizes a certain point to predict the mask for a single object of interest, and segment everything (SegEvery), which predicts the masks for all objects on the image. What makes SegAny slow for SAM is its heavyweight image encoder, which has been addressed by MobileSAM via decoupled knowledge distillation. The efficiency bottleneck of SegEvery with SAM, however, lies in its mask decoder because it needs to first generate numerous masks with redundant grid-search prompts and then perform filtering to obtain the final valid masks. We propose to improve its efficiency by directly generating the final masks with only valid prompts, which can be obtained through object discovery. Our proposed approach not only helps reduce the total time on the mask decoder by at least 16 times but also achieves superior performance. Specifically, our approach yields an average performance boost of 3.6\% (42.5\% v.s. 38.9\%) for zero-shot object proposal on the LVIS dataset with the mask AR@K metric. Qualitative results show that our approach generates fine-grained masks while avoiding over-segmenting things. This project targeting faster SegEvery than the original SAM is termed MobileSAMv2 to differentiate from MobileSAM which targets faster SegAny. Moreover, we demonstrate that our new prompt sampling is also compatible with the distilled image encoders in MobileSAM, contributing to a unified framework for efficient SegAny and SegEvery. The code is available at the same link as MobileSAM Project https://github.com/ChaoningZhang/MobileSAM{red{https://github.com/ChaoningZhang/MobileSAM}}. abstract

Scientists often infer abstract procedures from specific instances of problems and use the abstractions to generate new, related instances. For example, programs encoding the formal rules and properties of a system have been useful in fields ranging from RL (procedural environments) to physics (simulation engines). These programs can be seen as functions which execute to different outputs based on their parameterizations (e.g., gridworld configuration or initial physical conditions). We introduce the term EFA (Executable Functional Abstraction) to denote such programs for math problems. EFA-like constructs have been shown to be useful for math reasoning as problem generators for stress-testing models. However, prior work has been limited to abstractions for grade-school math (whose simple rules are easy to encode in programs), while generating EFAs for advanced math has thus far required human engineering. We explore the automatic construction of EFAs for advanced math problems. We operationalize the task of automatically constructing EFAs as a program synthesis task, and develop EFAGen, which conditions an LLM on a seed math problem and its step-by-step solution to generate candidate EFA programs that are faithful to the generalized problem and solution class underlying the seed problem. Furthermore, we formalize properties any valid EFA must possess in terms of executable unit tests, and show how the tests can be used as verifiable rewards to train LLMs to become better writers of EFAs. We demonstrate that EFAs constructed by EFAGen behave rationally by remaining faithful to seed problems, produce learnable problem variations, and that EFAGen can infer EFAs across multiple diverse sources of competition-level math problems. Finally, we show downstream uses of model-written EFAs e.g. finding problem variations that are harder or easier for a learner to solve, as well as data generation.

Proving mathematical theorems using computer-verifiable formal languages like Lean significantly impacts mathematical reasoning. One approach to formal theorem proving involves generating complete proofs using Large Language Models (LLMs) based on Natural Language (NL) proofs. Similar methods have shown promising results in code generation. However, most modern LLMs exhibit suboptimal performance due to the scarcity of aligned NL and Formal Language (FL) theorem-proving data. This scarcity results in a paucity of methodologies for training LLMs and techniques to fully utilize their capabilities in composing formal proofs. To address the challenges, this paper proposes **TheoremLlama**, an end-to-end framework to train a general-purpose LLM to become a Lean4 expert. This framework encompasses NL-FL aligned dataset generation methods, training approaches for the LLM formal theorem prover, and techniques for LLM Lean4 proof writing. Using the dataset generation method, we provide *Open Bootstrapped Theorems* (OBT), an NL-FL aligned and bootstrapped dataset. A key innovation in this framework is the NL-FL bootstrapping method, where NL proofs are integrated into Lean4 code for training datasets, leveraging the NL reasoning ability of LLMs for formal reasoning. The **TheoremLlama** framework achieves cumulative accuracies of 36.48% and 33.61% on MiniF2F-Valid and Test datasets respectively, surpassing the GPT-4 baseline of 22.95% and 25.41%. We have also open-sourced our model checkpoints and generated dataset, and will soon make all the code publicly available.

3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language Models (LMs), which can generate 100% valid molecules and leverage the billion-scale 1D molecule datasets. To combine these advantages for 3D molecule generation, we propose a foundation model -- NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation. NExT-Mol uses an extensively pretrained molecule LM for 1D molecule generation, and subsequently predicts the generated molecule's 3D conformers with a 3D diffusion model. We enhance NExT-Mol's performance by scaling up the LM's model size, refining the diffusion neural architecture, and applying 1D to 3D transfer learning. Notably, our 1D molecule LM significantly outperforms baselines in distributional similarity while ensuring validity, and our 3D diffusion model achieves leading performances in conformer prediction. Given these improvements in 1D and 3D modeling, NExT-Mol achieves a 26% relative improvement in 3D FCD for de novo 3D generation on GEOM-DRUGS, and a 13% average relative gain for conditional 3D generation on QM9-2014. Our codes and pretrained checkpoints are available at https://github.com/acharkq/NExT-Mol.

This paper examines the zero-shot ability of Large Language Models (LLMs) to detect multiple-choice questions with no correct answer, a crucial aspect of educational assessment quality. We explore this ability not only as a measure of subject matter knowledge but also as an indicator of critical thinking within LLMs. Our experiments, utilizing a range of LLMs on diverse questions, highlight the significant performance gap between questions with a single correct answer and those without. Llama-3.1-405B stands out by successfully identifying the lack of a valid answer in many instances. These findings suggest that LLMs should prioritize critical thinking over blind instruction following and caution against their use in educational settings where questions with incorrect answers might lead to inaccurate evaluations. This research sets a benchmark for assessing critical thinking in LLMs and emphasizes the need for ongoing model alignment to ensure genuine user comprehension and assistance.

During Automated Program Repair (APR), it can be challenging to synthesize correct patches for real-world systems in general-purpose programming languages. Recent Large Language Models (LLMs) have been shown to be helpful "copilots" in assisting developers with various coding tasks, and have also been directly applied for patch synthesis. However, most LLMs treat programs as sequences of tokens, meaning that they are ignorant of the underlying semantics constraints of the target programming language. This results in plenty of statically invalid generated patches, impeding the practicality of the technique. Therefore, we propose Repilot, a framework to further copilot the AI "copilots" (i.e., LLMs) by synthesizing more valid patches during the repair process. Our key insight is that many LLMs produce outputs autoregressively (i.e., token by token), resembling human writing programs, which can be significantly boosted and guided through a Completion Engine. Repilot synergistically synthesizes a candidate patch through the interaction between an LLM and a Completion Engine, which 1) prunes away infeasible tokens suggested by the LLM and 2) proactively completes the token based on the suggestions provided by the Completion Engine. Our evaluation on a subset of the widely-used Defects4j 1.2 and 2.0 datasets shows that Repilot fixes 66 and 50 bugs, respectively, surpassing the best-performing baseline by 14 and 16 bugs fixed. More importantly, Repilot is capable of producing more valid and correct patches than the base LLM when given the same generation budget.

Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems - such as molecules and materials - the generative processes are usually highly specific to the target system despite the underlying physics being the same. We introduce the All-atom Diffusion Transformer (ADiT), a unified latent diffusion framework for jointly generating both periodic materials and non-periodic molecular systems using the same model: (1) An autoencoder maps a unified, all-atom representations of molecules and materials to a shared latent embedding space; and (2) A diffusion model is trained to generate new latent embeddings that the autoencoder can decode to sample new molecules or materials. Experiments on QM9 and MP20 datasets demonstrate that jointly trained ADiT generates realistic and valid molecules as well as materials, exceeding state-of-the-art results from molecule and crystal-specific models. ADiT uses standard Transformers for both the autoencoder and diffusion model, resulting in significant speedups during training and inference compared to equivariant diffusion models. Scaling ADiT up to half a billion parameters predictably improves performance, representing a step towards broadly generalizable foundation models for generative chemistry. Open source code: https://github.com/facebookresearch/all-atom-diffusion-transformer

Large language models (LLMs) struggle with multi-step reasoning, where inference-time scaling has emerged as a promising strategy for performance improvement. Verifier-guided search outperforms repeated sampling when sample size is limited by selecting and prioritizing valid reasoning paths. However, we identify a critical limitation: scaling flaws, prevalent across different models (Mistral 7B and DeepSeekMath 7B), benchmarks (GSM8K and MATH), and verifiers (outcome value models and process reward models). As sample size increases, verifier-guided search exhibits diminishing advantages and eventually underperforms repeated sampling. Our analysis attributes this to verifier failures, where imperfect verifiers misrank candidates and erroneously prune all valid paths. These issues are further exacerbated in challenging and out-of-distribution problems, restricting search effectiveness. To mitigate verifier failures, we explore reducing reliance on verifiers and conduct preliminary investigations using two simple methods. Our findings reveal fundamental limitations in verifier-guided search and suggest future directions.

Generations from large language models (LLMs) can be improved by sampling and scoring multiple solutions to select a final answer. Current "sample and select" methods such as self-consistency (SC) rely on majority voting to score answers. However, when tasks have many distinct and valid answers, selection by voting requires a large number of samples. This makes SC prohibitively expensive for interactive tasks that involve generating multiple actions (answers) sequentially. After establishing that majority voting fails to provide consistent gains on such tasks, we demonstrate how to increase success rates by softening the scoring criterion. We introduce Soft Self-Consistency (SOFT-SC), which replaces SC's discontinuous scoring with a continuous score computed from model likelihoods, allowing for selection even when actions are sparsely distributed. SOFT-SC improves both performance and efficiency on long-horizon interactive tasks, requiring half as many samples as SC for comparable or better performance. For a fixed number of samples, SOFT-SC leads to a 1.3% increase over SC in absolute success rate on writing bash programs, a 6.6% increase on online shopping (WebShop), and a 4.7% increase for an interactive household game (ALFWorld). Finally, we show that SOFT-SC can be applied to both open-source and black-box models.

Recent studies of the emergent capabilities of transformer-based Natural Language Understanding (NLU) models have indicated that they have an understanding of lexical and compositional semantics. We provide evidence that suggests these claims should be taken with a grain of salt: we find that state-of-the-art Natural Language Inference (NLI) models are sensitive towards minor semantics preserving surface-form variations, which lead to sizable inconsistent model decisions during inference. Notably, this behaviour differs from valid and in-depth comprehension of compositional semantics, however does neither emerge when evaluating model accuracy on standard benchmarks nor when probing for syntactic, monotonic, and logically robust reasoning. We propose a novel framework to measure the extent of semantic sensitivity. To this end, we evaluate NLI models on adversarially generated examples containing minor semantics-preserving surface-form input noise. This is achieved using conditional text generation, with the explicit condition that the NLI model predicts the relationship between the original and adversarial inputs as a symmetric equivalence entailment. We systematically study the effects of the phenomenon across NLI models for in- and out-of- domain settings. Our experiments show that semantic sensitivity causes performance degradations of 12.92% and 23.71% average over in- and out-of- domain settings, respectively. We further perform ablation studies, analysing this phenomenon across models, datasets, and variations in inference and show that semantic sensitivity can lead to major inconsistency within model predictions.

Large language models (LLMs) have shown promising capabilities in using external tools to solve complex problems. However, existing approaches either involve fine-tuning on tool demonstrations, which do not generalize to new tools without additional training, or providing tool documentation in context, limiting the number of tools. Both approaches often generate syntactically invalid tool calls. In this paper, we propose ToolDec, a finite-state machine-guided decoding algorithm for tool-augmented LLMs. ToolDec eliminates tool-related errors for any tool-augmented LLMs by ensuring valid tool names and type-conforming arguments. Furthermore, ToolDec enables LLM to effectively select tools using only the information contained in their names, with no need for fine-tuning or in-context documentation. We evaluated multiple prior methods and their ToolDec-enhanced versions on a variety of tasks involving tools like math functions, knowledge graph relations, and complex real-world RESTful APIs. Our experiments show that ToolDec reduces syntactic errors to zero, consequently achieving significantly better performance and as much as a 2x speedup. We also show that ToolDec achieves superior generalization performance on unseen tools, performing up to 8x better than the baselines.

Large Language Models (LLMs) have been the subject of active research, significantly advancing the field of Natural Language Processing (NLP). From BERT to BLOOM, LLMs have surpassed state-of-the-art results in various natural language tasks such as question answering, summarization, and text generation. Many ongoing efforts focus on understanding LLMs' capabilities, including their knowledge of the world, syntax, and semantics. However, extending the textual prowess of LLMs to symbolic reasoning has been slow and predominantly focused on tackling problems related to the mathematical field. In this paper, we explore the use of LLMs for automated planning - a branch of AI concerned with the realization of action sequences (plans) to achieve a goal, typically executed by intelligent agents, autonomous robots, and unmanned vehicles. We introduce Plansformer; an LLM fine-tuned on planning problems and capable of generating plans with favorable behavior in terms of correctness and length with reduced knowledge-engineering efforts. We also demonstrate the adaptability of Plansformer in solving different planning domains with varying complexities, owing to the transfer learning abilities of LLMs. For one configuration of Plansformer, we achieve ~97% valid plans, out of which ~95% are optimal for Towers of Hanoi - a puzzle-solving domain.

We present a flow-based approach to the optimal transport (OT) problem between two continuous distributions pi_0,pi_1 on R^d, of minimizing a transport cost E[c(X_1-X_0)] in the set of couplings (X_0,X_1) whose marginal distributions on X_0,X_1 equals pi_0,pi_1, respectively, where c is a cost function. Our method iteratively constructs a sequence of neural ordinary differentiable equations (ODE), each learned by solving a simple unconstrained regression problem, which monotonically reduce the transport cost while automatically preserving the marginal constraints. This yields a monotonic interior approach that traverses inside the set of valid couplings to decrease the transport cost, which distinguishes itself from most existing approaches that enforce the coupling constraints from the outside. The main idea of the method draws from rectified flow, a recent approach that simultaneously decreases the whole family of transport costs induced by convex functions c (and is hence multi-objective in nature), but is not tailored to minimize a specific transport cost. Our method is a single-object variant of rectified flow that guarantees to solve the OT problem for a fixed, user-specified convex cost function c.

AutoML systems build machine learning models automatically by performing a search over valid data transformations and learners, along with hyper-parameter optimization for each learner. Many AutoML systems use meta-learning to guide search for optimal pipelines. In this work, we present a novel meta-learning system called KGpip which, (1) builds a database of datasets and corresponding pipelines by mining thousands of scripts with program analysis, (2) uses dataset embeddings to find similar datasets in the database based on its content instead of metadata-based features, (3) models AutoML pipeline creation as a graph generation problem, to succinctly characterize the diverse pipelines seen for a single dataset. KGpip's meta-learning is a sub-component for AutoML systems. We demonstrate this by integrating KGpip with two AutoML systems. Our comprehensive evaluation using 126 datasets, including those used by the state-of-the-art systems, shows that KGpip significantly outperforms these systems.

Chronic Obstructive Pulmonary Disease (COPD), a major chronic respiratory disease with persistent airflow limitation, is a leading global cause of disability and mortality. Respiratory spirogram time series, routinely collected during pulmonary function tests (PFTs), play a critical role in the early detection of repsiratory diseases and in monitoring lung function over time. However, most current AI models for COPD diagnosis are limited to outputting classification results without providing a rationale for their diagnostic process, while current Large Language Models (LLMs) cannot understand spirograms yet, which severely limits their clinical trust and adoption. To tackle this challenge, we leverage a cohort of 234,028 individuals from the UK Biobank (UKB) to propose SpiroLLM, the first multimodal large language model that can understand spirogram. The model extracts morphological features from respiratory curves via a SpiroEncoder and aligns them with PFT numerical values in a unified latent space using a SpiroProjector, ultimately empowering a large language model to generate a comprehensive diagnostic report. Experimental results confirm that SpiroLLM achieved a diagnostic AUROC of 0.8980 (95% CI: 0.8820-0.9132). In a robustness test with missing core data, it maintained a 100% valid response rate, far surpassing the 13.4% of a text-only model and showcasing the superiority of its multimodal design. This work demonstrates the substantial potential of deeply fusing physiological signals with large language models, establishing a new paradigm for the next generation of interpretable and reliable clinical decision support tools.

Large Language Models (LLMs) are being increasingly used in software engineering tasks, with an increased focus on bug report resolution over the past year. However, most proposed systems fail to properly handle uncertain or incorrect inputs and outputs. Existing LLM-based tools and coding agents respond to every issue and generate a patch for every case, even when the input is vague or their own output is incorrect. There are no mechanisms in place to abstain when confidence is low. This leads to unreliable behaviour, such as hallucinated code changes or responses based on vague issue reports. We introduce BouncerBench, a benchmark that evaluates whether LLM-based software agents can refuse to act when inputs are ill-defined or refuse to respond when their own outputs are likely to be incorrect. Unlike prior benchmarks that implicitly incentivize models to generate responses even when uncertain, BouncerBench aims to improve precision by targeting two overlooked failure points: (1) vague or underspecified issue descriptions in tickets and (2) logically or functionally incorrect code patches created by the system. It measures whether proposed systems can distinguish actionable issues from vague tickets and valid patches from untrustworthy ones. We also implement a basic input and output bouncer, evaluating how well current LLMs can abstain when needed. Our results show that most models fail to abstain from underspecified inputs or incorrect outputs. Hence, we conclude that there is significant room for improvement before LLMs can be trusted to make correct decisions and recommendations in real-world software engineering workflows. BouncerBench provides a first step toward evaluating and building more cautious, trustworthy code agents. The replication package, dataset, and leaderboard can be found at bouncerbench.com

Despite advances in learning-based methods, finding valid Lyapunov functions for nonlinear dynamical systems remains challenging. Current neural network approaches face two main issues: challenges in scalable verification and limited interpretability. To address these, we propose an end-to-end framework using transformers to construct analytical Lyapunov functions (local), which simplifies formal verification, enhances interpretability, and provides valuable insights for control engineers. Our framework consists of a transformer-based trainer that generates candidate Lyapunov functions and a falsifier that verifies candidate expressions and refines the model via risk-seeking policy gradient. Unlike Alfarano et al. (2024), which utilizes pre-training and seeks global Lyapunov functions for low-dimensional systems, our model is trained from scratch via reinforcement learning (RL) and succeeds in finding local Lyapunov functions for high-dimensional and non-polynomial systems. Given the analytical nature of the candidates, we employ efficient optimization methods for falsification during training and formal verification tools for the final verification. We demonstrate the efficiency of our approach on a range of nonlinear dynamical systems with up to ten dimensions and show that it can discover Lyapunov functions not previously identified in the control literature.

The remarkable performance of large language models (LLMs) in content generation, coding, and common-sense reasoning has spurred widespread integration into many facets of society. However, integration of LLMs raises valid questions on their reliability and trustworthiness, given their propensity to generate hallucinations: plausible, factually-incorrect responses, which are expressed with striking confidence. Previous work has shown that hallucinations and other non-factual responses generated by LLMs can be detected by examining the uncertainty of the LLM in its response to the pertinent prompt, driving significant research efforts devoted to quantifying the uncertainty of LLMs. This survey seeks to provide an extensive review of existing uncertainty quantification methods for LLMs, identifying their salient features, along with their strengths and weaknesses. We present existing methods within a relevant taxonomy, unifying ostensibly disparate methods to aid understanding of the state of the art. Furthermore, we highlight applications of uncertainty quantification methods for LLMs, spanning chatbot and textual applications to embodied artificial intelligence applications in robotics. We conclude with open research challenges in uncertainty quantification of LLMs, seeking to motivate future research.

It is essential to detect functional differences in various software engineering tasks, such as automated program repair, mutation testing, and code refactoring. The problem of detecting functional differences between two programs can be reduced to searching for a difference exposing test (DET): a test input that results in different outputs on the subject programs. In this paper, we propose Mokav, a novel execution-driven tool that leverages LLMs to generate DETs. Mokav takes two versions of a program (P and Q) and an example test input. When successful, Mokav generates a valid DET, a test input that leads to different outputs on P and Q. Mokav iteratively prompts an LLM with a specialized prompt to generate new test inputs. At each iteration, Mokav provides execution-based feedback regarding previously generated tests until the LLM produces a DET. We evaluate Mokav on 1,535 pairs of Python programs collected from the Codeforces competition platform and 32 pairs of programs from the QuixBugs dataset. Our experiments show that Mokav outperforms the state-of-the-art, Pynguin and Differential Prompting, by a large margin. Mokav can generate DETs for 81.7% (1,255/1,535) of the program pairs in our benchmark (versus 4.9% for Pynguin and 37.3% for Differential Prompting). We demonstrate that all components in our system, including the iterative and execution-driven approaches, contribute to its high effectiveness.

Recent strides in the development of diffusion models, exemplified by advancements such as Stable Diffusion, have underscored their remarkable prowess in generating visually compelling images. However, the imperative of achieving a seamless alignment between the generated image and the provided prompt persists as a formidable challenge. This paper traces the root of these difficulties to invalid initial noise, and proposes a solution in the form of Initial Noise Optimization (InitNO), a paradigm that refines this noise. Considering text prompts, not all random noises are effective in synthesizing semantically-faithful images. We design the cross-attention response score and the self-attention conflict score to evaluate the initial noise, bifurcating the initial latent space into valid and invalid sectors. A strategically crafted noise optimization pipeline is developed to guide the initial noise towards valid regions. Our method, validated through rigorous experimentation, shows a commendable proficiency in generating images in strict accordance with text prompts. Our code is available at https://github.com/xiefan-guo/initno.

Retrieval-augmented generation (RAG) frameworks enable large language models (LLMs) to retrieve relevant information from a knowledge base and incorporate it into the context for generating responses. This mitigates hallucinations and allows for the updating of knowledge without retraining the LLM. However, RAG does not guarantee valid responses if retrieval fails to identify the necessary information as the context for response generation. Also, if there is contradictory content, the RAG response will likely reflect only one of the two possible responses. Therefore, quantifying uncertainty in the retrieval process is crucial for ensuring RAG trustworthiness. In this report, we introduce a four-step framework for applying conformal prediction to quantify retrieval uncertainty in RAG frameworks. First, a calibration set of questions answerable from the knowledge base is constructed. Each question's embedding is compared against document embeddings to identify the most relevant document chunks containing the answer and record their similarity scores. Given a user-specified error rate ({\alpha}), these similarity scores are then analyzed to determine a similarity score cutoff threshold. During inference, all chunks with similarity exceeding this threshold are retrieved to provide context to the LLM, ensuring the true answer is captured in the context with a (1-{\alpha}) confidence level. We provide a Python package that enables users to implement the entire workflow proposed in our work, only using LLMs and without human intervention.

Estimating robot pose from RGB images is a crucial problem in computer vision and robotics. While previous methods have achieved promising performance, most of them presume full knowledge of robot internal states, e.g. ground-truth robot joint angles. However, this assumption is not always valid in practical situations. In real-world applications such as multi-robot collaboration or human-robot interaction, the robot joint states might not be shared or could be unreliable. On the other hand, existing approaches that estimate robot pose without joint state priors suffer from heavy computation burdens and thus cannot support real-time applications. This work introduces an efficient framework for real-time robot pose estimation from RGB images without requiring known robot states. Our method estimates camera-to-robot rotation, robot state parameters, keypoint locations, and root depth, employing a neural network module for each task to facilitate learning and sim-to-real transfer. Notably, it achieves inference in a single feed-forward pass without iterative optimization. Our approach offers a 12-time speed increase with state-of-the-art accuracy, enabling real-time holistic robot pose estimation for the first time. Code and models are available at https://github.com/Oliverbansk/Holistic-Robot-Pose-Estimation.

In physics and engineering literature, the distribution of the excursion-above-zero time distribution (exceedance distribution) for a stationary Gaussian process has been approximated by a stationary switching process with independently distributed switching times. The approach matched the covariance of the clipped Gaussian process with the one for the stationary switching process and the distribution of the latter was used as the so-called independent interval approximation (IIA). The approach successfully assessed the persistency exponent for many physically important processes but left an unanswered question when such an approach leads to a mathematically meaningful and proper exceedance distribution. Here we address this question by proposing an alternative matching of the expected values of the clipped Slepian process and the corresponding switched process initiated at the origin. The method has allowed resolving the mathematical correctness of the matching method for a large subclass of the Gaussian processes with monotonic covariance, for which we provide a sufficient condition for the validity of the IIA. Within this class, the IIA produces a valid distribution for the excursion time and is represented in an explicit stochastic form that connects directly to the covariance of the underlying Gaussian process. We compare the excursion level distributions as well as the corresponding persistency exponents obtained through the IIA method with numerically computed exact distributions, and the simulated distribution for several important Gaussian models. We also argue that for stationary Gaussian processes with a non-monotonic covariance, the IIA fails and should not be used.

With the advent of large language models and large-scale robotic datasets, there has been tremendous progress in high-level decision-making for object manipulation. These generic models are able to interpret complex tasks using language commands, but they often have difficulties generalizing to out-of-distribution objects due to the inability of low-level action primitives. In contrast, existing task-specific models excel in low-level manipulation of unknown objects, but only work for a single type of action. To bridge this gap, we present M2T2, a single model that supplies different types of low-level actions that work robustly on arbitrary objects in cluttered scenes. M2T2 is a transformer model which reasons about contact points and predicts valid gripper poses for different action modes given a raw point cloud of the scene. Trained on a large-scale synthetic dataset with 128K scenes, M2T2 achieves zero-shot sim2real transfer on the real robot, outperforming the baseline system with state-of-the-art task-specific models by about 19% in overall performance and 37.5% in challenging scenes where the object needs to be re-oriented for collision-free placement. M2T2 also achieves state-of-the-art results on a subset of language conditioned tasks in RLBench. Videos of robot experiments on unseen objects in both real world and simulation are available on our project website https://m2-t2.github.io.

Historical weather records from Europe indicate that the Earth experienced substantial climate variability, which caused, for instance, the Little Ice Age and the global crisis in the period between the 14th and 19th centuries. However, it is still unclear how global this climate variability was because of the scarce meteorological data availability in other regions including East Asia, especially around the 17th century. In this context, Seungjeongwon Ilgi, a daily record of the Royal Secretariat of the Joseon Dynasty of Korea, is a precious source of historical meteorological records for the Korean Peninsula, as it covers 288 years of weather observations made during 1623-1910. We used the digital database of Seungjeongwon Ilgi to construct a machine-readable weather condition dataset. To this end, we extracted valid weather information from the original weather description text and compiled them into predefined weather categories. Additionally, we attempted to improve the usability of the dataset by converting the reported dates in the traditional calendar system to those in the Gregorian calendar. Finally, we outlined the promising implications of this dataset for meteorological and climatological studies, while describing the limitations of the dataset. Overall, future studies focusing on the climate and weather of the past could use this meteorological database for investigating long-term climate variability. Our datasets are publicly available at 10.5281/zenodo.8142701.

This paper studies distributional model risk in marginal problems, where each marginal measure is assumed to lie in a Wasserstein ball centered at a fixed reference measure with a given radius. Theoretically, we establish several fundamental results including strong duality, finiteness of the proposed Wasserstein distributional model risk, and the existence of an optimizer at each radius. In addition, we show continuity of the Wasserstein distributional model risk as a function of the radius. Using strong duality, we extend the well-known Makarov bounds for the distribution function of the sum of two random variables with given marginals to Wasserstein distributionally robust Markarov bounds. Practically, we illustrate our results on four distinct applications when the sample information comes from multiple data sources and only some marginal reference measures are identified. They are: partial identification of treatment effects; externally valid treatment choice via robust welfare functions; Wasserstein distributionally robust estimation under data combination; and evaluation of the worst aggregate risk measures.

This paper addresses unsupervised representation learning on tabular data containing multiple views generated by distinct sources of measurement. Traditional methods, which tackle this problem using the multi-view framework, are constrained by predefined assumptions that assume feature sets share the same information and representations should learn globally shared factors. However, this assumption is not always valid for real-world tabular datasets with complex dependencies between feature sets, resulting in localized information that is harder to learn. To overcome this limitation, we propose a data-driven approach that learns feature set dependencies by representing feature sets as graph nodes and their relationships as learnable edges. Furthermore, we introduce LEGATO, a novel hierarchical graph autoencoder that learns a smaller, latent graph to aggregate information from multiple views dynamically. This approach results in latent graph components that specialize in capturing localized information from different regions of the input, leading to superior downstream performance.

Off-policy learning (OPL) aims at finding improved policies from logged bandit data, often by minimizing the inverse propensity scoring (IPS) estimator of the risk. In this work, we investigate a smooth regularization for IPS, for which we derive a two-sided PAC-Bayes generalization bound. The bound is tractable, scalable, interpretable and provides learning certificates. In particular, it is also valid for standard IPS without making the assumption that the importance weights are bounded. We demonstrate the relevance of our approach and its favorable performance through a set of learning tasks. Since our bound holds for standard IPS, we are able to provide insight into when regularizing IPS is useful. Namely, we identify cases where regularization might not be needed. This goes against the belief that, in practice, clipped IPS often enjoys favorable performance than standard IPS in OPL.

There is an emerging interest in generating robust counterfactual explanations that would remain valid if the model is updated or changed even slightly. Towards finding robust counterfactuals, existing literature often assumes that the original model m and the new model M are bounded in the parameter space, i.e., |Params(M){-}Params(m)|{<}Delta. However, models can often change significantly in the parameter space with little to no change in their predictions or accuracy on the given dataset. In this work, we introduce a mathematical abstraction termed naturally-occurring model change, which allows for arbitrary changes in the parameter space such that the change in predictions on points that lie on the data manifold is limited. Next, we propose a measure -- that we call Stability -- to quantify the robustness of counterfactuals to potential model changes for differentiable models, e.g., neural networks. Our main contribution is to show that counterfactuals with sufficiently high value of Stability as defined by our measure will remain valid after potential ``naturally-occurring'' model changes with high probability (leveraging concentration bounds for Lipschitz function of independent Gaussians). Since our quantification depends on the local Lipschitz constant around a data point which is not always available, we also examine practical relaxations of our proposed measure and demonstrate experimentally how they can be incorporated to find robust counterfactuals for neural networks that are close, realistic, and remain valid after potential model changes.

Comparative knowledge (e.g., steel is stronger and heavier than styrofoam) is an essential component of our world knowledge, yet understudied in prior literature. In this paper, we harvest the dramatic improvements in knowledge capabilities of language models into a large-scale comparative knowledge base. While the ease of acquisition of such comparative knowledge is much higher from extreme-scale models like GPT-4, compared to their considerably smaller and weaker counterparts such as GPT-2, not even the most powerful models are exempt from making errors. We thus ask: to what extent are models at different scales able to generate valid and diverse comparative knowledge? We introduce NeuroComparatives, a novel framework for comparative knowledge distillation overgenerated from language models such as GPT-variants and LLaMA, followed by stringent filtering of the generated knowledge. Our framework acquires comparative knowledge between everyday objects, producing a corpus of up to 8.8M comparisons over 1.74M entity pairs - 10X larger and 30% more diverse than existing resources. Moreover, human evaluations show that NeuroComparatives outperform existing resources in terms of validity (up to 32% absolute improvement). Our acquired NeuroComparatives leads to performance improvements on five downstream tasks. We find that neuro-symbolic manipulation of smaller models offers complementary benefits to the currently dominant practice of prompting extreme-scale language models for knowledge distillation.

The two-stage object pose estimation paradigm first detects semantic keypoints on the image and then estimates the 6D pose by minimizing reprojection errors. Despite performing well on standard benchmarks, existing techniques offer no provable guarantees on the quality and uncertainty of the estimation. In this paper, we inject two fundamental changes, namely conformal keypoint detection and geometric uncertainty propagation, into the two-stage paradigm and propose the first pose estimator that endows an estimation with provable and computable worst-case error bounds. On one hand, conformal keypoint detection applies the statistical machinery of inductive conformal prediction to convert heuristic keypoint detections into circular or elliptical prediction sets that cover the groundtruth keypoints with a user-specified marginal probability (e.g., 90%). Geometric uncertainty propagation, on the other, propagates the geometric constraints on the keypoints to the 6D object pose, leading to a Pose UnceRtainty SEt (PURSE) that guarantees coverage of the groundtruth pose with the same probability. The PURSE, however, is a nonconvex set that does not directly lead to estimated poses and uncertainties. Therefore, we develop RANdom SAmple averaGing (RANSAG) to compute an average pose and apply semidefinite relaxation to upper bound the worst-case errors between the average pose and the groundtruth. On the LineMOD Occlusion dataset we demonstrate: (i) the PURSE covers the groundtruth with valid probabilities; (ii) the worst-case error bounds provide correct uncertainty quantification; and (iii) the average pose achieves better or similar accuracy as representative methods based on sparse keypoints.

The bootstrap is a popular data-driven method to quantify statistical uncertainty, but for modern high-dimensional problems, it could suffer from huge computational costs due to the need to repeatedly generate resamples and refit models. We study the use of bootstraps in high-dimensional environments with a small number of resamples. In particular, we show that with a recent "cheap" bootstrap perspective, using a number of resamples as small as one could attain valid coverage even when the dimension grows closely with the sample size, thus strongly supporting the implementability of the bootstrap for large-scale problems. We validate our theoretical results and compare the performance of our approach with other benchmarks via a range of experiments.

Mixup-based augmentation has been found to be effective for generalizing models during training, especially for Vision Transformers (ViTs) since they can easily overfit. However, previous mixup-based methods have an underlying prior knowledge that the linearly interpolated ratio of targets should be kept the same as the ratio proposed in input interpolation. This may lead to a strange phenomenon that sometimes there is no valid object in the mixed image due to the random process in augmentation but there is still response in the label space. To bridge such gap between the input and label spaces, we propose TransMix, which mixes labels based on the attention maps of Vision Transformers. The confidence of the label will be larger if the corresponding input image is weighted higher by the attention map. TransMix is embarrassingly simple and can be implemented in just a few lines of code without introducing any extra parameters and FLOPs to ViT-based models. Experimental results show that our method can consistently improve various ViT-based models at scales on ImageNet classification. After pre-trained with TransMix on ImageNet, the ViT-based models also demonstrate better transferability to semantic segmentation, object detection and instance segmentation. TransMix also exhibits to be more robust when evaluating on 4 different benchmarks. Code will be made publicly available at https://github.com/Beckschen/TransMix.

Truly intelligent systems are expected to make critical decisions with incomplete and uncertain data. Active feature acquisition (AFA), where features are sequentially acquired to improve the prediction, is a step towards this goal. However, current AFA models all deal with a small set of candidate features and have difficulty scaling to a large feature space. Moreover, they are ignorant about the valid domains where they can predict confidently, thus they can be vulnerable to out-of-distribution (OOD) inputs. In order to remedy these deficiencies and bring AFA models closer to practical use, we propose several techniques to advance the current AFA approaches. Our framework can easily handle a large number of features using a hierarchical acquisition policy and is more robust to OOD inputs with the help of an OOD detector for partially observed data. Extensive experiments demonstrate the efficacy of our framework over strong baselines.

DIHARD III was the third in a series of speaker diarization challenges intended to improve the robustness of diarization systems to variability in recording equipment, noise conditions, and conversational domain. Speaker diarization was evaluated under two speech activity conditions (diarization from a reference speech activity vs. diarization from scratch) and 11 diverse domains. The domains span a range of recording conditions and interaction types, including read audio-books, meeting speech, clinical interviews, web videos, and, for the first time, conversational telephone speech. A total of 30 organizations (forming 21teams) from industry and academia submitted 499 valid system outputs. The evaluation results indicate that speaker diarization has improved markedly since DIHARD I, particularly for two-party interactions, but that for many domains (e.g., web video) the problem remains far from solved.

Most convolutional network (CNN)-based inpainting methods adopt standard convolution to indistinguishably treat valid pixels and holes, making them limited in handling irregular holes and more likely to generate inpainting results with color discrepancy and blurriness. Partial convolution has been suggested to address this issue, but it adopts handcrafted feature re-normalization, and only considers forward mask-updating. In this paper, we present a learnable attention map module for learning feature renormalization and mask-updating in an end-to-end manner, which is effective in adapting to irregular holes and propagation of convolution layers. Furthermore, learnable reverse attention maps are introduced to allow the decoder of U-Net to concentrate on filling in irregular holes instead of reconstructing both holes and known regions, resulting in our learnable bidirectional attention maps. Qualitative and quantitative experiments show that our method performs favorably against state-of-the-arts in generating sharper, more coherent and visually plausible inpainting results. The source code and pre-trained models will be available.

Despite advances in open-domain dialogue systems, automatic evaluation of such systems is still a challenging problem. Traditional reference-based metrics such as BLEU are ineffective because there could be many valid responses for a given context that share no common words with reference responses. A recent work proposed Referenced metric and Unreferenced metric Blended Evaluation Routine (RUBER) to combine a learning-based metric, which predicts relatedness between a generated response and a given query, with reference-based metric; it showed high correlation with human judgments. In this paper, we explore using contextualized word embeddings to compute more accurate relatedness scores, thus better evaluation metrics. Experiments show that our evaluation metrics outperform RUBER, which is trained on static embeddings.

Digital identity is unsolved: after many years of research there is still no trusted communication over the Internet. To provide identity within the context of mutual distrust, this paper presents a blockchain-based digital identity solution. Without depending upon a single trusted third party, the proposed solution achieves passport-level legally valid identity. This solution for making identities Self-Sovereign, builds on a generic provable claim model for which attestations of truth from third parties need to be collected. The claim model is then shown to be both blockchain structure and proof method agnostic. Four different implementations in support of these two claim model properties are shown to offer sub-second performance for claim creation and claim verification. Through the properties of Self-Sovereign Identity, legally valid status and acceptable performance, our solution is considered to be fit for adoption by the general public.

We seek to automate the design of molecules based on specific chemical properties. In computational terms, this task involves continuous embedding and generation of molecular graphs. Our primary contribution is the direct realization of molecular graphs, a task previously approached by generating linear SMILES strings instead of graphs. Our junction tree variational autoencoder generates molecular graphs in two phases, by first generating a tree-structured scaffold over chemical substructures, and then combining them into a molecule with a graph message passing network. This approach allows us to incrementally expand molecules while maintaining chemical validity at every step. We evaluate our model on multiple tasks ranging from molecular generation to optimization. Across these tasks, our model outperforms previous state-of-the-art baselines by a significant margin.