Daily Papers

Creating interactive scenes often involves complex programming tasks. Although large language models (LLMs) like ChatGPT can generate code from natural language, their output is often error-prone, particularly when scripting interactions among multiple elements. The linear conversational structure limits the editing of individual elements, and lacking graphical and precise control complicates visual integration. To address these issues, we integrate an element-level modularization technique that processes textual descriptions for individual elements through separate LLM modules, with a central module managing interactions among elements. This modular approach allows for refining each element independently. We design a graphical user interface, MoGraphGPT , which combines modular LLMs with enhanced graphical control to generate codes for 2D interactive scenes. It enables direct integration of graphical information and offers quick, precise control through automatically generated sliders. Our comparative evaluation against an AI coding tool, Cursor Composer, as the baseline system and a usability study show MoGraphGPT significantly improves easiness, controllability, and refinement in creating complex 2D interactive scenes with multiple visual elements in a coding-free manner.

Modularization is a cornerstone of computer science, abstracting complex functions into atomic building blocks. In this paper, we introduce a new level of modularization by abstracting generative models into atomic generative modules. Analogous to fractals in mathematics, our method constructs a new type of generative model by recursively invoking atomic generative modules, resulting in self-similar fractal architectures that we call fractal generative models. As a running example, we instantiate our fractal framework using autoregressive models as the atomic generative modules and examine it on the challenging task of pixel-by-pixel image generation, demonstrating strong performance in both likelihood estimation and generation quality. We hope this work could open a new paradigm in generative modeling and provide a fertile ground for future research. Code is available at https://github.com/LTH14/fractalgen.

Transfer learning has recently become the dominant paradigm of machine learning. Pre-trained models fine-tuned for downstream tasks achieve better performance with fewer labelled examples. Nonetheless, it remains unclear how to develop models that specialise towards multiple tasks without incurring negative interference and that generalise systematically to non-identically distributed tasks. Modular deep learning has emerged as a promising solution to these challenges. In this framework, units of computation are often implemented as autonomous parameter-efficient modules. Information is conditionally routed to a subset of modules and subsequently aggregated. These properties enable positive transfer and systematic generalisation by separating computation from routing and updating modules locally. We offer a survey of modular architectures, providing a unified view over several threads of research that evolved independently in the scientific literature. Moreover, we explore various additional purposes of modularity, including scaling language models, causal inference, programme induction, and planning in reinforcement learning. Finally, we report various concrete applications where modularity has been successfully deployed such as cross-lingual and cross-modal knowledge transfer. Related talks and projects to this survey, are available at https://www.modulardeeplearning.com/.

Many complex tasks can be decomposed into simpler, independent parts. Discovering such underlying compositional structure has the potential to enable compositional generalization. Despite progress, our most powerful systems struggle to compose flexibly. It therefore seems natural to make models more modular to help capture the compositional nature of many tasks. However, it is unclear under which circumstances modular systems can discover hidden compositional structure. To shed light on this question, we study a teacher-student setting with a modular teacher where we have full control over the composition of ground truth modules. This allows us to relate the problem of compositional generalization to that of identification of the underlying modules. In particular we study modularity in hypernetworks representing a general class of multiplicative interactions. We show theoretically that identification up to linear transformation purely from demonstrations is possible without having to learn an exponential number of module combinations. We further demonstrate empirically that under the theoretically identified conditions, meta-learning from finite data can discover modular policies that generalize compositionally in a number of complex environments.

Advancements in LLMs have recently unveiled challenges tied to computational efficiency and continual scalability due to their requirements of huge parameters, making the applications and evolution of these models on devices with limited computation resources and scenarios requiring various abilities increasingly cumbersome. Inspired by modularity within the human brain, there is a growing tendency to decompose LLMs into numerous functional modules, allowing for inference with part of modules and dynamic assembly of modules to tackle complex tasks, such as mixture-of-experts. To highlight the inherent efficiency and composability of the modular approach, we coin the term brick to represent each functional module, designating the modularized structure as configurable foundation models. In this paper, we offer a comprehensive overview and investigation of the construction, utilization, and limitation of configurable foundation models. We first formalize modules into emergent bricks - functional neuron partitions that emerge during the pre-training phase, and customized bricks - bricks constructed via additional post-training to improve the capabilities and knowledge of LLMs. Based on diverse functional bricks, we further present four brick-oriented operations: retrieval and routing, merging, updating, and growing. These operations allow for dynamic configuration of LLMs based on instructions to handle complex tasks. To verify our perspective, we conduct an empirical analysis on widely-used LLMs. We find that the FFN layers follow modular patterns with functional specialization of neurons and functional neuron partitions. Finally, we highlight several open issues and directions for future research. Overall, this paper aims to offer a fresh modular perspective on existing LLM research and inspire the future creation of more efficient and scalable foundational models.

Incorporating modular designs into neural networks demonstrates superior out-of-generalization, learning efficiency, etc. Existing modular neural networks are generally explicit because their modular architectures are pre-defined, and individual modules are expected to implement distinct functions. Conversely, recent works reveal that there exist implicit modular structures in standard pre-trained transformers, namely Emergent Modularity. They indicate that such modular structures exhibit during the early pre-training phase and are totally spontaneous. However, most transformers are still treated as monolithic models with their modular natures underutilized. Therefore, given the excellent properties of explicit modular architecture, we explore whether and how dense pre-trained transformers can benefit from emergent modular structures. To study this question, we construct Emergent Mixture-of-Experts (EMoE). Without introducing additional parameters, EMoE can be seen as the modular counterpart of the original model and can be effortlessly incorporated into downstream tuning. Extensive experiments (we tune 1785 models) on various downstream tasks (vision and language) and models (22M to1.5B) demonstrate that EMoE effectively boosts in-domain and out-of-domain generalization abilities. Further analysis and ablation study suggest that EMoE mitigates negative knowledge transfer and is robust to various configurations. Code is available at https://github.com/qiuzh20/EMoE

We present Self-MoE, an approach that transforms a monolithic LLM into a compositional, modular system of self-specialized experts, named MiXSE (MiXture of Self-specialized Experts). Our approach leverages self-specialization, which constructs expert modules using self-generated synthetic data, each equipped with a shared base LLM and incorporating self-optimized routing. This allows for dynamic and capability-specific handling of various target tasks, enhancing overall capabilities, without extensive human-labeled data and added parameters. Our empirical results reveal that specializing LLMs may exhibit potential trade-offs in performances on non-specialized tasks. On the other hand, our Self-MoE demonstrates substantial improvements over the base LLM across diverse benchmarks such as knowledge, reasoning, math, and coding. It also consistently outperforms other methods, including instance merging and weight merging, while offering better flexibility and interpretability by design with semantic experts and routing. Our findings highlight the critical role of modularity and the potential of self-improvement in achieving efficient, scalable, and adaptable systems.

Diffusion-based text-to-image models ignited immense attention from the vision community, artists, and content creators. Broad adoption of these models is due to significant improvement in the quality of generations and efficient conditioning on various modalities, not just text. However, lifting the rich generative priors of these 2D models into 3D is challenging. Recent works have proposed various pipelines powered by the entanglement of diffusion models and neural fields. We explore the power of pretrained 2D diffusion models and standard 3D neural radiance fields as independent, standalone tools and demonstrate their ability to work together in a non-learned fashion. Such modularity has the intrinsic advantage of eased partial upgrades, which became an important property in such a fast-paced domain. Our pipeline accepts any legacy renderable geometry, such as textured or untextured meshes, orchestrates the interaction between 2D generative refinement and 3D consistency enforcement tools, and outputs a painted input geometry in several formats. We conduct a large-scale study on a wide range of objects and categories from the ShapeNetSem dataset and demonstrate the advantages of our approach, both qualitatively and quantitatively. Project page: https://www.obukhov.ai/repainting_3d_assets

Large Language Models (LLMs) have already become quite proficient at solving simpler programming tasks like those in HumanEval or MBPP benchmarks. However, solving more complex and competitive programming tasks is still quite challenging for these models - possibly due to their tendency to generate solutions as monolithic code blocks instead of decomposing them into logical sub-tasks and sub-modules. On the other hand, experienced programmers instinctively write modularized code with abstraction for solving complex tasks, often reusing previously developed modules. To address this gap, we propose CodeChain, a novel framework for inference that elicits modularized code generation through a chain of self-revisions, each being guided by some representative sub-modules generated in previous iterations. Concretely, CodeChain first instructs the LLM to generate modularized codes through chain-of-thought prompting. Then it applies a chain of self-revisions by iterating the two steps: 1) extracting and clustering the generated sub-modules and selecting the cluster representatives as the more generic and re-usable implementations, and 2) augmenting the original chain-of-thought prompt with these selected module-implementations and instructing the LLM to re-generate new modularized solutions. We find that by naturally encouraging the LLM to reuse the previously developed and verified sub-modules, CodeChain can significantly boost both modularity as well as correctness of the generated solutions, achieving relative pass@1 improvements of 35% on APPS and 76% on CodeContests. It is shown to be effective on both OpenAI LLMs as well as open-sourced LLMs like WizardCoder. We also conduct comprehensive ablation studies with different methods of prompting, number of clusters, model sizes, program qualities, etc., to provide useful insights that underpin CodeChain's success.

Element-level visual manipulation is essential in digital content creation, but current diffusion-based methods lack the precision and flexibility of traditional tools. In this work, we introduce BlobCtrl, a framework that unifies element-level generation and editing using a probabilistic blob-based representation. By employing blobs as visual primitives, our approach effectively decouples and represents spatial location, semantic content, and identity information, enabling precise element-level manipulation. Our key contributions include: 1) a dual-branch diffusion architecture with hierarchical feature fusion for seamless foreground-background integration; 2) a self-supervised training paradigm with tailored data augmentation and score functions; and 3) controllable dropout strategies to balance fidelity and diversity. To support further research, we introduce BlobData for large-scale training and BlobBench for systematic evaluation. Experiments show that BlobCtrl excels in various element-level manipulation tasks while maintaining computational efficiency, offering a practical solution for precise and flexible visual content creation. Project page: https://liyaowei-stu.github.io/project/BlobCtrl/

Modern front-end (FE) development, especially when leveraging the unique features of frameworks like React and Vue, presents distinctive challenges. These include managing modular architectures, ensuring synchronization between data and visual outputs for declarative rendering, and adapting reusable components to various scenarios. Such complexities make it particularly difficult for state-of-the-art large vision-language models (VLMs) to generate accurate and functional code directly from design images. To address these challenges, we propose a reflective agentic workflow that synthesizes high-quality image-text data to capture the diverse characteristics of FE development. This workflow automates the extraction of self-containedA \textbf{self-contained code snippet is one that encapsulates all necessary logic, styling, and dependencies, ensuring it functions independently without requiring external imports or context.} code snippets from real-world projects, renders the corresponding visual outputs, and generates detailed descriptions that link design elements to functional code. To further expand the scope and utility of the synthesis, we introduce three data synthesis strategies: Evolution-based synthesis, which enables scalable and diverse dataset expansion; Waterfall-Model-based synthesis, which generates logically coherent code derived from system requirements; and Additive Development synthesis, which iteratively increases the complexity of human-authored components. We build a large vision-language model, Flame, trained on the synthesized datasets and demonstrate its effectiveness in generating React code via the pass@k metric. Our results suggest that a code VLM trained to interpret images before code generation may achieve better performance.

Customization techniques for text-to-image models have paved the way for a wide range of previously unattainable applications, enabling the generation of specific concepts across diverse contexts and styles. While existing methods facilitate high-fidelity customization for individual concepts or a limited, pre-defined set of them, they fall short of achieving scalability, where a single model can seamlessly render countless concepts. In this paper, we address a new problem called Modular Customization, with the goal of efficiently merging customized models that were fine-tuned independently for individual concepts. This allows the merged model to jointly synthesize concepts in one image without compromising fidelity or incurring any additional computational costs. To address this problem, we introduce Orthogonal Adaptation, a method designed to encourage the customized models, which do not have access to each other during fine-tuning, to have orthogonal residual weights. This ensures that during inference time, the customized models can be summed with minimal interference. Our proposed method is both simple and versatile, applicable to nearly all optimizable weights in the model architecture. Through an extensive set of quantitative and qualitative evaluations, our method consistently outperforms relevant baselines in terms of efficiency and identity preservation, demonstrating a significant leap toward scalable customization of diffusion models.

Alloy discovery is central to advancing modern industry but remains hindered by the vastness of compositional design space and the costly validation. Here, we present AutoMAT, a hierarchical and autonomous framework grounded in and validated by experiments, which integrates large language models, automated CALPHAD-based simulations, and AI-driven search to accelerate alloy design. Spanning the entire pipeline from ideation to validation, AutoMAT achieves high efficiency, accuracy, and interpretability without the need for manually curated large datasets. In a case study targeting a lightweight, high-strength alloy, AutoMAT identifies a titanium alloy with 8.1% lower density and comparable yield strength relative to the state-of-the-art reference, achieving the highest specific strength among all comparisons. In a second case targeting high-yield-strength high-entropy alloys, AutoMAT achieves a 28.2% improvement in yield strength over the base alloy. In both cases, AutoMAT reduces the discovery timeline from years to weeks, illustrating its potential as a scalable and versatile platform for next-generation alloy design.

We present an agentic, autonomous graph expansion framework that iteratively structures and refines knowledge in situ. Unlike conventional knowledge graph construction methods relying on static extraction or single-pass learning, our approach couples a reasoning-native large language model with a continually updated graph representation. At each step, the system actively generates new concepts and relationships, merges them into a global graph, and formulates subsequent prompts based on its evolving structure. Through this feedback-driven loop, the model organizes information into a scale-free network characterized by hub formation, stable modularity, and bridging nodes that link disparate knowledge clusters. Over hundreds of iterations, new nodes and edges continue to appear without saturating, while centrality measures and shortest path distributions evolve to yield increasingly distributed connectivity. Our analysis reveals emergent patterns, such as the rise of highly connected 'hub' concepts and the shifting influence of 'bridge' nodes, indicating that agentic, self-reinforcing graph construction can yield open-ended, coherent knowledge structures. Applied to materials design problems, we present compositional reasoning experiments by extracting node-specific and synergy-level principles to foster genuinely novel knowledge synthesis, yielding cross-domain ideas that transcend rote summarization and strengthen the framework's potential for open-ended scientific discovery. We discuss other applications in scientific discovery and outline future directions for enhancing scalability and interpretability.

While diffusion models have achieved remarkable success in text-to-image generation, they encounter significant challenges with instruction-driven image editing. Our research highlights a key challenge: these models particularly struggle with structurally inconsistent edits that involve substantial layout changes. To mitigate this gap, we introduce Image Editing As Programs (IEAP), a unified image editing framework built upon the Diffusion Transformer (DiT) architecture. At its core, IEAP approaches instructional editing through a reductionist lens, decomposing complex editing instructions into sequences of atomic operations. Each operation is implemented via a lightweight adapter sharing the same DiT backbone and is specialized for a specific type of edit. Programmed by a vision-language model (VLM)-based agent, these operations collaboratively support arbitrary and structurally inconsistent transformations. By modularizing and sequencing edits in this way, IEAP generalizes robustly across a wide range of editing tasks, from simple adjustments to substantial structural changes. Extensive experiments demonstrate that IEAP significantly outperforms state-of-the-art methods on standard benchmarks across various editing scenarios. In these evaluations, our framework delivers superior accuracy and semantic fidelity, particularly for complex, multi-step instructions. Codes are available at https://github.com/YujiaHu1109/IEAP.

Modular approaches, which use a different composition of modules for each problem and avoid forgetting by design, have been shown to be a promising direction in continual learning (CL). However, searching through the large, discrete space of possible module compositions is a challenge because evaluating a composition's performance requires a round of neural network training. To address this challenge, we develop a modular CL framework, called PICLE, that accelerates search by using a probabilistic model to cheaply compute the fitness of each composition. The model combines prior knowledge about good module compositions with dataset-specific information. Its use is complemented by splitting up the search space into subsets, such as perceptual and latent subsets. We show that PICLE is the first modular CL algorithm to achieve different types of transfer while scaling to large search spaces. We evaluate it on two benchmark suites designed to capture different desiderata of CL techniques. On these benchmarks, PICLE offers significantly better performance than state-of-the-art CL baselines.

Low-Rank Adaptation (LoRA) has emerged as a popular technique for fine-tuning large language models (LLMs) to various domains due to its modular design and widespread availability on platforms like Huggingface. This modularity has sparked interest in combining multiple LoRAs to enhance LLM capabilities. However, existing methods for LoRA composition primarily focus on task-specific adaptations that require additional training, and current model merging techniques often fail to fully leverage LoRA's modular nature, leading to parameter interference and performance degradation. In this paper, we investigate the feasibility of disassembling and reassembling multiple LoRAs at a finer granularity, analogous to assembling LEGO blocks. We introduce the concept of Minimal Semantic Units (MSUs), where the parameters corresponding to each rank in LoRA function as independent units. These MSUs demonstrate permutation invariance and concatenation-summation equivalence properties, enabling flexible combinations to create new LoRAs. Building on these insights, we propose the LoRA-LEGO framework. This framework conducts rank-wise parameter clustering by grouping MSUs from different LoRAs into k clusters. The centroid of each cluster serves as a representative MSU, enabling the assembly of a merged LoRA with an adjusted rank of k. Additionally, we apply a dual reweighting strategy to optimize the scale of the merged LoRA. Experiments across various benchmarks demonstrate that our method outperforms existing approaches in LoRA merging.

Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that integrates heterogeneous knowledge sources. Here, we propose a framework that systematically combines knowledge extracted from computational material datasets with domain knowledge distilled from scientific literature using large language models (LLMs). A central feature of this approach is the explicit consideration of element substitutability, identifying chemically similar elements that can be interchanged to potentially stabilize desired HEAs. Dempster-Shafer theory, a mathematical framework for reasoning under uncertainty, is employed to model and combine substitutabilities based on aggregated evidence from multiple sources. The framework predicts the phase stability of candidate HEA compositions and is systematically evaluated on both quaternary alloy systems, demonstrating superior performance compared to baseline machine learning models and methods reliant on single-source evidence in cross-validation experiments. By leveraging multi-source knowledge, the framework retains robust predictive power even when key elements are absent from the training data, underscoring its potential for knowledge transfer and extrapolation. Furthermore, the enhanced interpretability of the methodology offers insights into the fundamental factors governing HEA formation. Overall, this work provides a promising strategy for accelerating HEA discovery by integrating computational and textual knowledge sources, enabling efficient exploration of vast compositional spaces with improved generalization and interpretability.

In this work, we investigate automatic design composition from multimodal graphic elements. Although recent studies have developed various generative models for graphic design, they usually face the following limitations: they only focus on certain subtasks and are far from achieving the design composition task; they do not consider the hierarchical information of graphic designs during the generation process. To tackle these issues, we introduce the layered design principle into Large Multimodal Models (LMMs) and propose a novel approach, called LaDeCo, to accomplish this challenging task. Specifically, LaDeCo first performs layer planning for a given element set, dividing the input elements into different semantic layers according to their contents. Based on the planning results, it subsequently predicts element attributes that control the design composition in a layer-wise manner, and includes the rendered image of previously generated layers into the context. With this insightful design, LaDeCo decomposes the difficult task into smaller manageable steps, making the generation process smoother and clearer. The experimental results demonstrate the effectiveness of LaDeCo in design composition. Furthermore, we show that LaDeCo enables some interesting applications in graphic design, such as resolution adjustment, element filling, design variation, etc. In addition, it even outperforms the specialized models in some design subtasks without any task-specific training.

As Artificial Intelligence systems evolve from monolithic models to ecosystems of specialized agents, the need for standardized communication protocols becomes increasingly critical. This paper introduces MOD-X (Modular Open Decentralized eXchange), a novel architectural framework proposal for agent interoperability that addresses key limitations of existing protocols. Unlike current approaches, MOD-X proposes a layered architecture with a Universal Message Bus, thorough state management, translation capabilities, and blockchain-based security mechanisms. We present MOD-X's architecture, compare it with existing protocols, and demonstrate its application through a worked example how it enables integration between heterogeneous specialist agents (agents with different architectures, vendors, capabilities, and knowledge representations--including rule-based systems, neural networks, symbolic reasoning engines, and legacy software with agent wrappers). MOD-X's key innovations include a publish-subscribe communication model, semantic capability discovery, and dynamic workflow orchestration--providing a framework that bridges theoretical formalism with practical implementation. This architecture addresses the growing need for truly decentralized, interoperable agent ecosystems that can scale effectively without the need for central coordination.

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.

In the dynamic landscape of generative NLP, traditional text processing pipelines limit research flexibility and reproducibility, as they are tailored to specific dataset, task, and model combinations. The escalating complexity, involving system prompts, model-specific formats, instructions, and more, calls for a shift to a structured, modular, and customizable solution. Addressing this need, we present Unitxt, an innovative library for customizable textual data preparation and evaluation tailored to generative language models. Unitxt natively integrates with common libraries like HuggingFace and LM-eval-harness and deconstructs processing flows into modular components, enabling easy customization and sharing between practitioners. These components encompass model-specific formats, task prompts, and many other comprehensive dataset processing definitions. The Unitxt-Catalog centralizes these components, fostering collaboration and exploration in modern textual data workflows. Beyond being a tool, Unitxt is a community-driven platform, empowering users to build, share, and advance their pipelines collaboratively. Join the Unitxt community at https://github.com/IBM/unitxt!

Recent progress in 3D object generation has greatly improved both the quality and efficiency. However, most existing methods generate a single mesh with all parts fused together, which limits the ability to edit or manipulate individual parts. A key challenge is that different objects may have a varying number of parts. To address this, we propose a new end-to-end framework for part-level 3D object generation. Given a single input image, our method generates high-quality 3D objects with an arbitrary number of complete and semantically meaningful parts. We introduce a dual volume packing strategy that organizes all parts into two complementary volumes, allowing for the creation of complete and interleaved parts that assemble into the final object. Experiments show that our model achieves better quality, diversity, and generalization than previous image-based part-level generation methods.

The creation of 3D assets with explicit, editable part structures is crucial for advancing interactive applications, yet most generative methods produce only monolithic shapes, limiting their utility. We introduce OmniPart, a novel framework for part-aware 3D object generation designed to achieve high semantic decoupling among components while maintaining robust structural cohesion. OmniPart uniquely decouples this complex task into two synergistic stages: (1) an autoregressive structure planning module generates a controllable, variable-length sequence of 3D part bounding boxes, critically guided by flexible 2D part masks that allow for intuitive control over part decomposition without requiring direct correspondences or semantic labels; and (2) a spatially-conditioned rectified flow model, efficiently adapted from a pre-trained holistic 3D generator, synthesizes all 3D parts simultaneously and consistently within the planned layout. Our approach supports user-defined part granularity, precise localization, and enables diverse downstream applications. Extensive experiments demonstrate that OmniPart achieves state-of-the-art performance, paving the way for more interpretable, editable, and versatile 3D content.

Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution electron microscopy offers a potential source of structural data, converting these images into simulation-ready formats remains labor-intensive and error-prone, creating a bottleneck for model training and validation. We introduce AutoMat, an end-to-end, agent-assisted pipeline that automatically transforms scanning transmission electron microscopy (STEM) images into atomic crystal structures and predicts their physical properties. AutoMat combines pattern-adaptive denoising, physics-guided template retrieval, symmetry-aware atomic reconstruction, fast relaxation and property prediction via MatterSim, and coordinated orchestration across all stages. We propose the first dedicated STEM2Mat-Bench for this task and evaluate performance using lattice RMSD, formation energy MAE, and structure-matching success rate. By orchestrating external tool calls, AutoMat enables a text-only LLM to outperform vision-language models in this domain, achieving closed-loop reasoning throughout the pipeline. In large-scale experiments over 450 structure samples, AutoMat substantially outperforms existing multimodal large language models and tools. These results validate both AutoMat and STEM2Mat-Bench, marking a key step toward bridging microscopy and atomistic simulation in materials science.The code and dataset are publicly available at https://github.com/yyt-2378/AutoMat and https://huggingface.co/datasets/yaotianvector/STEM2Mat.

Networks of atom-centered coordination octahedra commonly occur in inorganic and hybrid solid-state materials. Characterizing their spatial arrangements and characteristics is crucial for relating structures to properties for many materials families. The traditional method using case-by-case inspection becomes prohibitive for discovering trends and similarities in large datasets. Here, we operationalize chemical intuition to automate the geometric parsing, quantification, and classification of coordination octahedral networks. We find axis-resolved tilting trends in ABO_{3} perovskite polymorphs, which assist in detecting oxidation state changes. Moreover, we develop a scale-invariant encoding scheme to represent these networks, which, combined with human-assisted unsupervised machine learning, allows us to taxonomize the inorganic framework polytypes in hybrid iodoplumbates (A_xPb_yI_z). Consequently, we uncover a violation of Pauling's third rule and the design principles underpinning their topological diversity. Our results offer a glimpse into the vast design space of atomic octahedral networks and inform high-throughput, targeted screening of specific structure types.

Artefact descriptions are the primary carriers of engineering design knowledge that is both an outcome and a driver of the design process. While an artefact could be described in different connotations, the design process requires a description to embody engineering design knowledge, which is expressed in the text through intricate placement of entities and relationships. As large-language models learn from all kinds of text merely as a sequence of characters/tokens, these are yet to generate text that embodies explicit engineering design facts. Existing ontological design theories are less likely to guide the large-language models whose applications are currently limited to ideation and learning purposes. In this article, we explicate engineering design knowledge as knowledge graphs from a large sample of 33,881 patent documents. We examine the constituents of these knowledge graphs to understand the linguistic and structural basis of engineering design knowledge. In terms of linguistic basis, we observe that entities and relationships could be generalised to 64 and 24 linguistic syntaxes. While relationships mainly capture attributes ('of'), structure ('in', 'with'), purpose ('to', 'for'), hierarchy ('include'), exemplification ('such as'), and behaviour ('to', 'from'), the hierarchical relationships could specifically be identified using 75 unique syntaxes. To understand the structural basis, we draw inspiration from various studies on biological/ecological networks and discover motifs from patent knowledge graphs. We identify four 3-node and four 4-node patterns that could further be converged and simplified into sequence [->...->], aggregation [->...<-], and hierarchy [<-...->]. Expected to guide large-language model based design tools, we propose few regulatory precepts for concretising abstract entities and relationships within subgraphs, while explicating hierarchical structures.

We introduce PartCrafter, the first structured 3D generative model that jointly synthesizes multiple semantically meaningful and geometrically distinct 3D meshes from a single RGB image. Unlike existing methods that either produce monolithic 3D shapes or follow two-stage pipelines, i.e., first segmenting an image and then reconstructing each segment, PartCrafter adopts a unified, compositional generation architecture that does not rely on pre-segmented inputs. Conditioned on a single image, it simultaneously denoises multiple 3D parts, enabling end-to-end part-aware generation of both individual objects and complex multi-object scenes. PartCrafter builds upon a pretrained 3D mesh diffusion transformer (DiT) trained on whole objects, inheriting the pretrained weights, encoder, and decoder, and introduces two key innovations: (1) A compositional latent space, where each 3D part is represented by a set of disentangled latent tokens; (2) A hierarchical attention mechanism that enables structured information flow both within individual parts and across all parts, ensuring global coherence while preserving part-level detail during generation. To support part-level supervision, we curate a new dataset by mining part-level annotations from large-scale 3D object datasets. Experiments show that PartCrafter outperforms existing approaches in generating decomposable 3D meshes, including parts that are not directly visible in input images, demonstrating the strength of part-aware generative priors for 3D understanding and synthesis. Code and training data will be released.

Unlike cloud-based deep learning models that are often large and uniform, edge-deployed models usually demand customization for domain-specific tasks and resource-limited environments. Such customization processes can be costly and time-consuming due to the diversity of edge scenarios and the training load for each scenario. Although various approaches have been proposed for rapid resource-oriented customization and task-oriented customization respectively, achieving both of them at the same time is challenging. Drawing inspiration from the generative AI and the modular composability of neural networks, we introduce NN-Factory, an one-for-all framework to generate customized lightweight models for diverse edge scenarios. The key idea is to use a generative model to directly produce the customized models, instead of training them. The main components of NN-Factory include a modular supernet with pretrained modules that can be conditionally activated to accomplish different tasks and a generative module assembler that manipulate the modules according to task and sparsity requirements. Given an edge scenario, NN-Factory can efficiently customize a compact model specialized in the edge task while satisfying the edge resource constraints by searching for the optimal strategy to assemble the modules. Based on experiments on image classification and object detection tasks with different edge devices, NN-Factory is able to generate high-quality task- and resource-specific models within few seconds, faster than conventional model customization approaches by orders of magnitude.

Text-to-image generation (T2I) has become a key area of research with broad applications. However, existing methods often struggle with complex spatial relationships and fine-grained control over multiple concepts. Many existing approaches require significant architectural modifications, extensive training, or expert-level prompt engineering. To address these challenges, we introduce LayerCraft, an automated framework that leverages large language models (LLMs) as autonomous agents for structured procedural generation. LayerCraft enables users to customize objects within an image and supports narrative-driven creation with minimal effort. At its core, the system includes a coordinator agent that directs the process, along with two specialized agents: ChainArchitect, which employs chain-of-thought (CoT) reasoning to generate a dependency-aware 3D layout for precise instance-level control, and the Object-Integration Network (OIN), which utilizes LoRA fine-tuning on pre-trained T2I models to seamlessly blend objects into specified regions of an image based on textual prompts without requiring architectural changes. Extensive evaluations demonstrate LayerCraft's versatility in applications ranging from multi-concept customization to storytelling. By providing non-experts with intuitive, precise control over T2I generation, our framework democratizes creative image creation. Our code will be released upon acceptance at github.com/PeterYYZhang/LayerCraft

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.

Effective instruction tuning is indispensable for optimizing code LLMs, aligning model behavior with user expectations and enhancing model performance in real-world applications. However, most existing methods focus on code snippets, which are limited to specific functionalities and rigid structures, restricting the complexity and diversity of the synthesized data. To address these limitations, we introduce a novel feature tree-based synthesis framework inspired by Abstract Syntax Trees (AST). Unlike AST, which captures syntactic structure of code, our framework models semantic relationships between code elements, enabling the generation of more nuanced and diverse data. The feature tree is constructed from raw data and refined iteratively to increase the quantity and diversity of the extracted features. This process enables the identification of more complex patterns and relationships within the code. By sampling subtrees with controlled depth and breadth, our framework allows precise adjustments to the complexity of the generated code, supporting a wide range of tasks from simple function-level operations to intricate multi-file scenarios. We fine-tuned widely-used base models to create the EpiCoder series, achieving state-of-the-art performance at both the function and file levels across multiple benchmarks. Notably, empirical evidence indicates that our approach shows significant potential in synthesizing highly complex repository-level code data. Further analysis elucidates the merits of this approach by rigorously assessing data complexity and diversity through software engineering principles and LLM-as-a-judge method.

Leveraging generative Artificial Intelligence (AI), we have transformed a dataset comprising 1,000 scientific papers into an ontological knowledge graph. Through an in-depth structural analysis, we have calculated node degrees, identified communities and connectivities, and evaluated clustering coefficients and betweenness centrality of pivotal nodes, uncovering fascinating knowledge architectures. The graph has an inherently scale-free nature, is highly connected, and can be used for graph reasoning by taking advantage of transitive and isomorphic properties that reveal unprecedented interdisciplinary relationships that can be used to answer queries, identify gaps in knowledge, propose never-before-seen material designs, and predict material behaviors. We compute deep node embeddings for combinatorial node similarity ranking for use in a path sampling strategy links dissimilar concepts that have previously not been related. One comparison revealed structural parallels between biological materials and Beethoven's 9th Symphony, highlighting shared patterns of complexity through isomorphic mapping. In another example, the algorithm proposed a hierarchical mycelium-based composite based on integrating path sampling with principles extracted from Kandinsky's 'Composition VII' painting. The resulting material integrates an innovative set of concepts that include a balance of chaos/order, adjustable porosity, mechanical strength, and complex patterned chemical functionalization. We uncover other isomorphisms across science, technology and art, revealing a nuanced ontology of immanence that reveal a context-dependent heterarchical interplay of constituents. Graph-based generative AI achieves a far higher degree of novelty, explorative capacity, and technical detail, than conventional approaches and establishes a widely useful framework for innovation by revealing hidden connections.

Large Language Models (LLMs) have achieved remarkable results. But existing models are expensive to train and deploy, and it is also difficult to expand their knowledge beyond pre-training data without forgetting previous knowledge. This paper proposes a new neural network architecture, ModuleFormer, that leverages modularity to improve the efficiency and flexibility of large language models. ModuleFormer is based on the Sparse Mixture of Experts (SMoE). Unlike the previous SMoE-based modular language model [Gururangan et al., 2021], which requires domain-labeled data to learn domain-specific experts, ModuleFormer can induce modularity from uncurated data with its new load balancing and load concentration losses. ModuleFormer is a modular architecture that includes two different types of modules, new stick-breaking attention heads, and feedforward experts. Different modules are sparsely activated conditions on the input token during training and inference. In our experiment, we found that the modular architecture enables three important abilities for large pre-trained language models: 1) Efficiency, since ModuleFormer only activates a subset of its modules for each input token, thus it could achieve the same performance as dense LLMs with more than two times throughput; 2) Extendability, ModuleFormer is more immune to catastrophic forgetting than dense LLMs and can be easily extended with new modules to learn new knowledge that is not included in the training data; 3) Specialisation, finetuning ModuleFormer could specialize a subset of modules to the finetuning task, and the task-unrelated modules could be easily pruned for a lightweight deployment.

Recent advances in agent systems based on large language models (LLMs) have demonstrated strong capabilities in solving complex tasks. However, most current methods lack mechanisms for coordinating specialized agents and have limited ability to generalize to new or diverse domains. We introduce \projectname, a hierarchical multi-agent framework for general-purpose task solving that integrates high-level planning with modular agent collaboration. Inspired by the way a conductor orchestrates a symphony and guided by the principles of extensibility, multimodality, modularity, and coordination, \projectname features a central planning agent that decomposes complex objectives and delegates sub-tasks to a team of specialized agents. Each sub-agent is equipped with general programming and analytical tools, as well as abilities to tackle a wide range of real-world specific tasks, including data analysis, file operations, web navigation, and interactive reasoning in dynamic multimodal environments. \projectname supports flexible orchestration through explicit sub-goal formulation, inter-agent communication, and adaptive role allocation. We evaluate the framework on three widely used benchmark datasets covering various real-world tasks, searching web pages, reasoning over heterogeneous modalities, etc. Experimental results demonstrate that \projectname consistently outperforms flat-agent and monolithic baselines in task success rate and adaptability. These findings highlight the effectiveness of hierarchical organization and role specialization in building scalable and general-purpose LLM-based agent systems.

Modular neural architectures are gaining increasing attention due to their powerful capability for generalization and sample-efficient adaptation to new domains. However, training modular models, particularly in the early stages, poses challenges due to the optimization difficulties arising from their intrinsic sparse connectivity. Leveraging the knowledge from monolithic models, using techniques such as knowledge distillation, is likely to facilitate the training of modular models and enable them to integrate knowledge from multiple models pretrained on diverse sources. Nevertheless, conventional knowledge distillation approaches are not tailored to modular models and can fail when directly applied due to the unique architectures and the enormous number of parameters involved. Motivated by these challenges, we propose a general module-to-module knowledge distillation (m2mKD) method for transferring knowledge between modules. Our approach involves teacher modules split from a pretrained monolithic model, and student modules of a modular model. m2mKD separately combines these modules with a shared meta model and encourages the student module to mimic the behaviour of the teacher module. We evaluate the effectiveness of m2mKD on two distinct modular neural architectures: Neural Attentive Circuits (NACs) and Vision Mixture-of-Experts (V-MoE). By applying m2mKD to NACs, we achieve significant improvements in IID accuracy on Tiny-ImageNet (up to 5.6%) and OOD robustness on Tiny-ImageNet-R (up to 4.2%). On average, we observe a 1% gain in both ImageNet and ImageNet-R. The V-MoE-Base model trained using m2mKD also achieves 3.5% higher accuracy than end-to-end training on ImageNet. The experimental results demonstrate that our method offers a promising solution for connecting modular networks with pretrained monolithic models. Code is available at https://github.com/kamanphoebe/m2mKD.

Machine learning potentials (MLPs) trained on accurate quantum chemical data can retain the high accuracy, while inflicting little computational demands. On the downside, they need to be trained for each individual system. In recent years, a vast number of MLPs has been trained from scratch because learning additional data typically requires to train again on all data to not forget previously acquired knowledge. Additionally, most common structural descriptors of MLPs cannot represent efficiently a large number of different chemical elements. In this work, we tackle these problems by introducing element-embracing atom-centered symmetry functions (eeACSFs) which combine structural properties and element information from the periodic table. These eeACSFs are a key for our development of a lifelong machine learning potential (lMLP). Uncertainty quantification can be exploited to transgress a fixed, pre-trained MLP to arrive at a continuously adapting lMLP, because a predefined level of accuracy can be ensured. To extend the applicability of an lMLP to new systems, we apply continual learning strategies to enable autonomous and on-the-fly training on a continuous stream of new data. For the training of deep neural networks, we propose the continual resilient (CoRe) optimizer and incremental learning strategies relying on rehearsal of data, regularization of parameters, and the architecture of the model.

Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic arrangements of atoms: 1) the coordinates must lie in the local energy minimum defined by quantum mechanics, and 2) global stability also requires the structure to follow the complex, yet specific bonding preferences between different atom types. Existing methods fail to incorporate these factors and often lack proper invariances. We propose a Crystal Diffusion Variational Autoencoder (CDVAE) that captures the physical inductive bias of material stability. By learning from the data distribution of stable materials, the decoder generates materials in a diffusion process that moves atomic coordinates towards a lower energy state and updates atom types to satisfy bonding preferences between neighbors. Our model also explicitly encodes interactions across periodic boundaries and respects permutation, translation, rotation, and periodic invariances. We significantly outperform past methods in three tasks: 1) reconstructing the input structure, 2) generating valid, diverse, and realistic materials, and 3) generating materials that optimize a specific property. We also provide several standard datasets and evaluation metrics for the broader machine learning community.

Large Language Models are transforming software development by automatically generating code. Current prompting techniques such as Chain-of-Thought (CoT) suggest tasks step by step and the reasoning process follows a linear structure, which hampers the understanding of complex programming problems, particularly those requiring hierarchical solutions. Inspired by the principle of modularization in software development, in this work, we propose a novel prompting technique, called MoT, to enhance the code generation performance of LLMs. At first, MoT exploits modularization principles to decompose complex programming problems into smaller, independent reasoning steps, enabling a more structured and interpretable problem-solving process. This hierarchical structure improves the LLM's ability to comprehend complex programming problems. Then, it structures the reasoning process using an MLR Graph (Multi-Level Reasoning Graph), which hierarchically organizes reasoning steps. This approach enhances modular understanding and ensures better alignment between reasoning steps and the generated code, significantly improving code generation performance. Our experiments on two advanced LLMs (GPT-4o-mini and DeepSeek-R1), comparing MoT to six baseline prompting techniques across six widely used datasets, HumanEval, HumanEval-ET, HumanEval+, MBPP, MBPP-ET, and MBPP+, demonstrate that MoT significantly outperforms existing baselines (e.g., CoT and SCoT), achieving Pass@1 scores ranging from 58.1% to 95.1%. The experimental results confirm that MoT significantly enhances the performance of LLM-based code generation.

A common method to solve complex problems in software engineering, is to divide the problem into multiple sub-problems. Inspired by this, we propose a Modular Architecture for Software-engineering AI (MASAI) agents, where different LLM-powered sub-agents are instantiated with well-defined objectives and strategies tuned to achieve those objectives. Our modular architecture offers several advantages: (1) employing and tuning different problem-solving strategies across sub-agents, (2) enabling sub-agents to gather information from different sources scattered throughout a repository, and (3) avoiding unnecessarily long trajectories which inflate costs and add extraneous context. MASAI enabled us to achieve the highest performance (28.33% resolution rate) on the popular and highly challenging SWE-bench Lite dataset consisting of 300 GitHub issues from 11 Python repositories. We conduct a comprehensive evaluation of MASAI relative to other agentic methods and analyze the effects of our design decisions and their contribution to the success of MASAI.

Hierarchical organization is fundamental to biological systems and human societies, yet artificial intelligence systems often rely on monolithic architectures that limit adaptability and scalability. Current hierarchical reinforcement learning (HRL) approaches typically restrict hierarchies to two levels or require centralized training, which limits their practical applicability. We introduce TAME Agent Framework (TAG), a framework for constructing fully decentralized hierarchical multi-agent systems.TAG enables hierarchies of arbitrary depth through a novel LevelEnv concept, which abstracts each hierarchy level as the environment for the agents above it. This approach standardizes information flow between levels while preserving loose coupling, allowing for seamless integration of diverse agent types. We demonstrate the effectiveness of TAG by implementing hierarchical architectures that combine different RL agents across multiple levels, achieving improved performance over classical multi-agent RL baselines on standard benchmarks. Our results show that decentralized hierarchical organization enhances both learning speed and final performance, positioning TAG as a promising direction for scalable multi-agent systems.

Recently, there is a growing interest in creating computer-aided design (CAD) models based on user intent, known as controllable CAD generation. Existing work offers limited controllability and needs separate models for different types of control, reducing efficiency and practicality. To achieve controllable generation across all CAD construction hierarchies, such as sketch-extrusion, extrusion, sketch, face, loop and curve, we propose FlexCAD, a unified model by fine-tuning large language models (LLMs). First, to enhance comprehension by LLMs, we represent a CAD model as a structured text by abstracting each hierarchy as a sequence of text tokens. Second, to address various controllable generation tasks in a unified model, we introduce a hierarchy-aware masking strategy. Specifically, during training, we mask a hierarchy-aware field in the CAD text with a mask token. This field, composed of a sequence of tokens, can be set flexibly to represent various hierarchies. Subsequently, we ask LLMs to predict this masked field. During inference, the user intent is converted into a CAD text with a mask token replacing the part the user wants to modify, which is then fed into FlexCAD to generate new CAD models. Comprehensive experiments on public dataset demonstrate the effectiveness of FlexCAD in both generation quality and controllability. Code will be available at https://github.com/microsoft/FlexCAD.

A creative idea is often born from transforming, combining, and modifying ideas from existing visual examples capturing various concepts. However, one cannot simply copy the concept as a whole, and inspiration is achieved by examining certain aspects of the concept. Hence, it is often necessary to separate a concept into different aspects to provide new perspectives. In this paper, we propose a method to decompose a visual concept, represented as a set of images, into different visual aspects encoded in a hierarchical tree structure. We utilize large vision-language models and their rich latent space for concept decomposition and generation. Each node in the tree represents a sub-concept using a learned vector embedding injected into the latent space of a pretrained text-to-image model. We use a set of regularizations to guide the optimization of the embedding vectors encoded in the nodes to follow the hierarchical structure of the tree. Our method allows to explore and discover new concepts derived from the original one. The tree provides the possibility of endless visual sampling at each node, allowing the user to explore the hidden sub-concepts of the object of interest. The learned aspects in each node can be combined within and across trees to create new visual ideas, and can be used in natural language sentences to apply such aspects to new designs.

A key challenge in artificial intelligence is the creation of systems capable of autonomously advancing scientific understanding by exploring novel domains, identifying complex patterns, and uncovering previously unseen connections in vast scientific data. In this work, we present SciAgents, an approach that leverages three core concepts: (1) the use of large-scale ontological knowledge graphs to organize and interconnect diverse scientific concepts, (2) a suite of large language models (LLMs) and data retrieval tools, and (3) multi-agent systems with in-situ learning capabilities. Applied to biologically inspired materials, SciAgents reveals hidden interdisciplinary relationships that were previously considered unrelated, achieving a scale, precision, and exploratory power that surpasses traditional human-driven research methods. The framework autonomously generates and refines research hypotheses, elucidating underlying mechanisms, design principles, and unexpected material properties. By integrating these capabilities in a modular fashion, the intelligent system yields material discoveries, critique and improve existing hypotheses, retrieve up-to-date data about existing research, and highlights their strengths and limitations. Our case studies demonstrate scalable capabilities to combine generative AI, ontological representations, and multi-agent modeling, harnessing a `swarm of intelligence' similar to biological systems. This provides new avenues for materials discovery and accelerates the development of advanced materials by unlocking Nature's design principles.

Scientific knowledge is growing rapidly, making it challenging to track progress and high-level conceptual links across broad disciplines. While existing tools like citation networks and search engines make it easy to access a few related papers, they fundamentally lack the flexible abstraction needed to represent the density of activity in various scientific subfields. We motivate SCIENCE HIERARCHOGRAPHY, the goal of organizing scientific literature into a high-quality hierarchical structure that allows for the categorization of scientific work across varying levels of abstraction, from very broad fields to very specific studies. Such a representation can provide insights into which fields are well-explored and which are under-explored. To achieve the goals of SCIENCE HIERARCHOGRAPHY, we develop a range of algorithms. Our primary approach combines fast embedding-based clustering with LLM-based prompting to balance the computational efficiency of embedding methods with the semantic precision offered by LLM prompting. We demonstrate that this approach offers the best trade-off between quality and speed compared to methods that heavily rely on LLM prompting, such as iterative tree construction with LLMs. To better reflect the interdisciplinary and multifaceted nature of research papers, our hierarchy captures multiple dimensions of categorization beyond simple topic labels. We evaluate the utility of our framework by assessing how effectively an LLM-based agent can locate target papers using the hierarchy. Results show that this structured approach enhances interpretability, supports trend discovery, and offers an alternative pathway for exploring scientific literature beyond traditional search methods. Code, data and demo: https://github.com/JHU-CLSP/science-hierarchography{https://github.com/JHU-CLSP/science-hierarchography}

We introduce EvoGit, a decentralized multi-agent framework for collaborative software development driven by autonomous code evolution. EvoGit deploys a population of independent coding agents, each proposing edits to a shared codebase without centralized coordination, explicit message passing, or shared memory. Instead, all coordination emerges through a Git-based phylogenetic graph that tracks the full version lineage and enables agents to asynchronously read from and write to the evolving code repository. This graph-based structure supports fine-grained branching, implicit concurrency, and scalable agent interaction while preserving a consistent historical record. Human involvement is minimal but strategic: users define high-level goals, periodically review the graph, and provide lightweight feedback to promote promising directions or prune unproductive ones. Experiments demonstrate EvoGit's ability to autonomously produce functional and modular software artifacts across two real-world tasks: (1) building a web application from scratch using modern frameworks, and (2) constructing a meta-level system that evolves its own language-model-guided solver for the bin-packing optimization problem. Our results underscore EvoGit's potential to establish a new paradigm for decentralized, automated, and continual software development. EvoGit is open-sourced at https://github.com/BillHuang2001/evogit.

The prevailing paradigm for scaling large language models (LLMs) involves monolithic, end-to-end training, a resource-intensive process that lacks flexibility. This paper explores an alternative, constructive approach to model development, built upon the foundation of non-trainable, deterministic input embeddings. In prior [1], we established that high-level semantic reasoning can emerge in Transformers using frozen embeddings derived from the visual structure of Unicode glyphs. Here, we demonstrate that this fixed representational substrate acts as a universal "docking port," enabling two powerful and efficient scaling paradigms: seamless modular composition and progressive layer-wise growth. First, we show that specialist models trained on disparate datasets (e.g., Russian and Chinese text) can be merged into a single, more capable Mixture-of-Experts (MoE) model, post-training, with zero architectural modification. This is achieved by simply averaging their output logits. The resulting MoE model exhibits immediate performance improvements on reasoning benchmarks like MMLU, surpassing its constituent experts without catastrophic forgetting. Second, we introduce a layer-wise constructive training methodology, where a deep Transformer is "grown" by progressively stacking and training one layer at a time. This method demonstrates stable convergence and a clear correlation between model depth and the emergence of complex reasoning abilities, such as those required for SQuAD. Our findings suggest a paradigm shift from monolithic optimization towards a more biological or constructive model of AI development, where complexity is built incrementally and modules can be composed freely. This opens new avenues for resource-efficient scaling, continual learning, and a more democratized ecosystem for building powerful AI systems. We release all code and models to facilitate further research.

Materials discovery and development are critical for addressing global challenges. Yet, the exponential growth in materials science literature comprising vast amounts of textual data has created significant bottlenecks in knowledge extraction, synthesis, and scientific reasoning. Large Language Models (LLMs) offer unprecedented opportunities to accelerate materials research through automated analysis and prediction. Still, their effective deployment requires domain-specific adaptation for understanding and solving domain-relevant tasks. Here, we present LLaMat, a family of foundational models for materials science developed through continued pretraining of LLaMA models on an extensive corpus of materials literature and crystallographic data. Through systematic evaluation, we demonstrate that LLaMat excels in materials-specific NLP and structured information extraction while maintaining general linguistic capabilities. The specialized LLaMat-CIF variant demonstrates unprecedented capabilities in crystal structure generation, predicting stable crystals with high coverage across the periodic table. Intriguingly, despite LLaMA-3's superior performance in comparison to LLaMA-2, we observe that LLaMat-2 demonstrates unexpectedly enhanced domain-specific performance across diverse materials science tasks, including structured information extraction from text and tables, more particularly in crystal structure generation, a potential adaptation rigidity in overtrained LLMs. Altogether, the present work demonstrates the effectiveness of domain adaptation towards developing practically deployable LLM copilots for materials research. Beyond materials science, our findings reveal important considerations for domain adaptation of LLMs, such as model selection, training methodology, and domain-specific performance, which may influence the development of specialized scientific AI systems.

Text-to-image generation from large generative models like Stable Diffusion, DALLE-2, etc., have become a common base for various tasks due to their superior quality and extensive knowledge bases. As image composition and generation are creative processes the artists need control over various parts of the images being generated. We find that just adding details about parts in the base text prompt either leads to an entirely different image (e.g., missing/incorrect identity) or the extra part details simply being ignored. To mitigate these issues, we introduce PartCraft, which enables image generation based on fine-grained part-level details specified for objects in the base text prompt. This allows more control for artists and enables novel object compositions by combining distinctive object parts. PartCraft first localizes object parts by denoising the object region from a specific diffusion process. This enables each part token to be localized to the right object region. After obtaining part masks, we run a localized diffusion process in each of the part regions based on fine-grained part descriptions and combine them to produce the final image. All the stages of PartCraft are based on repurposing a pre-trained diffusion model, which enables it to generalize across various domains without training. We demonstrate the effectiveness of part-level control provided by PartCraft qualitatively through visual examples and quantitatively in comparison to the contemporary baselines.

Foundation multi-modal models are often designed by stitching of multiple existing pretrained uni-modal models: for example, an image classifier with an text model. This stitching process is performed by training a connector module that aims to align the representation spaces of these uni-modal models towards a multi-modal objective. However, given the complexity of training such connectors on large scale web-based datasets coupled with the ever-increasing number of available pretrained uni-modal models, the task of uni-modal models selection and subsequent connector module training becomes computationally demanding. To address this under-studied critical problem, we propose Hypernetwork Model Alignment (Hyma), a novel all-in-one solution for optimal uni-modal model selection and connector training by leveraging hypernetworks. Specifically, our framework utilizes the parameter prediction capability of a hypernetwork to obtain jointly trained connector modules for N times M combinations of uni-modal models. In our experiments, Hyma reduces the cost of searching for the best performing uni-modal model pair by 10times, while matching the ranking and trained connector performance obtained via grid search across a suite of diverse multi-modal benchmarks.

Automating the transformation of user interface (UI) designs into front-end code holds significant promise for accelerating software development and democratizing design workflows. While recent large language models (LLMs) have demonstrated progress in text-to-code generation, many existing approaches rely solely on natural language prompts, limiting their effectiveness in capturing spatial layout and visual design intent. In contrast, UI development in practice is inherently multimodal, often starting from visual sketches or mockups. To address this gap, we introduce a modular multi-agent framework that performs UI-to-code generation in three interpretable stages: grounding, planning, and generation. The grounding agent uses a vision-language model to detect and label UI components, the planning agent constructs a hierarchical layout using front-end engineering priors, and the generation agent produces HTML/CSS code via adaptive prompt-based synthesis. This design improves robustness, interpretability, and fidelity over end-to-end black-box methods. Furthermore, we extend the framework into a scalable data engine that automatically produces large-scale image-code pairs. Using these synthetic examples, we fine-tune and reinforce an open-source VLM, yielding notable gains in UI understanding and code quality. Extensive experiments demonstrate that our approach achieves state-of-the-art performance in layout accuracy, structural coherence, and code correctness. Our code is made publicly available at https://github.com/leigest519/ScreenCoder.

Multimodal protein language models (PLMs) integrate sequence and token-based structural information, serving as a powerful foundation for protein modeling, generation, and design. However, the reliance on tokenizing 3D structures into discrete tokens causes substantial loss of fidelity about fine-grained structural details and correlations. In this paper, we systematically elucidate the design space of multimodal PLMs to overcome their limitations. We identify tokenization loss and inaccurate structure token predictions by the PLMs as major bottlenecks. To address these, our proposed design space covers improved generative modeling, structure-aware architectures and representation learning, and data exploration. Our advancements approach finer-grained supervision, demonstrating that token-based multimodal PLMs can achieve robust structural modeling. The effective design methods dramatically improve the structure generation diversity, and notably, folding abilities of our 650M model by reducing the RMSD from 5.52 to 2.36 on PDB testset, even outperforming 3B baselines and on par with the specialized folding models.

The rise of Large Language Models (LLMs) has streamlined frontend interface creation through tools like Vercel's V0, yet surfaced challenges in design quality (e.g., accessibility, and usability). Current solutions, often limited by their focus, generalisability, or data dependency, fall short in addressing these complexities. Moreover, none of them examine the quality of LLM-generated UI design. In this work, we introduce DesignRepair, a novel dual-stream design guideline-aware system to examine and repair the UI design quality issues from both code aspect and rendered page aspect. We utilised the mature and popular Material Design as our knowledge base to guide this process. Specifically, we first constructed a comprehensive knowledge base encoding Google's Material Design principles into low-level component knowledge base and high-level system design knowledge base. After that, DesignRepair employs a LLM for the extraction of key components and utilizes the Playwright tool for precise page analysis, aligning these with the established knowledge bases. Finally, we integrate Retrieval-Augmented Generation with state-of-the-art LLMs like GPT-4 to holistically refine and repair frontend code through a strategic divide and conquer approach. Our extensive evaluations validated the efficacy and utility of our approach, demonstrating significant enhancements in adherence to design guidelines, accessibility, and user experience metrics.

This paper aims to generate materials for 3D meshes from text descriptions. Unlike existing methods that synthesize texture maps, we propose to generate segment-wise procedural material graphs as the appearance representation, which supports high-quality rendering and provides substantial flexibility in editing. Instead of relying on extensive paired data, i.e., 3D meshes with material graphs and corresponding text descriptions, to train a material graph generative model, we propose to leverage the pre-trained 2D diffusion model as a bridge to connect the text and material graphs. Specifically, our approach decomposes a shape into a set of segments and designs a segment-controlled diffusion model to synthesize 2D images that are aligned with mesh parts. Based on generated images, we initialize parameters of material graphs and fine-tune them through the differentiable rendering module to produce materials in accordance with the textual description. Extensive experiments demonstrate the superior performance of our framework in photorealism, resolution, and editability over existing methods. Project page: https://zhanghe3z.github.io/MaPa/

Instruction tuning has recently been recognized as an effective way of aligning Large Language Models (LLMs) to enhance their generalization ability across various tasks. However, when tuning publicly accessible, centralized LLMs with private instruction data, privacy concerns are inevitable. While direct transfer of parameterized modules between models is a plausible approach to address this, its implications and effectiveness need further exploration. This paper focuses on Offsite-Tuning (OFT), a representative technique that transfers transformer blocks between centralized LLMs and downstream emulators. Given the limited understanding of the underlying mechanism of OFT, we perform an empirical analysis on LLMs from the perspectives of representation and functional similarity. Interestingly, our findings reveal a unique modular structure within the layers of LLMs that appears to emerge as the model size expands. Simultaneously, we note subtle but potentially significant changes in representation and intermediate predictions across the layers. Inspired by these observations, we propose CRaSh, involving Clustering, Removing, and Sharing, a training-free strategy to derive improved emulators from LLMs. CRaSh significantly boosts performance of OFT with billions of parameters. Furthermore, we investigate the optimal solutions yielded by fine-tuning with and without full model through the lens of loss landscape. Our findings demonstrate a linear connectivity among these optima falling over the same basin, thereby highlighting the effectiveness of CRaSh and OFT. The source code is publicly available at https://github.com/TsinghuaC3I/CRaSh.

We design and implement AXLearn, a production deep learning system that facilitates scalable and high-performance training of large deep learning models. Compared to other state-of-the-art deep learning systems, AXLearn has a unique focus on modularity and support for heterogeneous hardware infrastructure. AXLearn's internal interfaces between software components follow strict encapsulation, allowing different components to be assembled to facilitate rapid model development and experimentation on heterogeneous compute infrastructure. We introduce a novel method of quantifying modularity via Lines-of-Code (LoC)-complexity, which demonstrates how our system maintains constant complexity as we scale the components in the system, compared to linear or quadratic complexity in other systems. This allows integrating features such as Rotary Position Embeddings (RoPE) into AXLearn across hundred of modules with just 10 lines of code, compared to hundreds as required in other systems. At the same time, AXLearn maintains equivalent performance compared to state-of-the-art training systems. Finally, we share our experience in the development and operation of AXLearn.

We present APT, an advanced Large Language Model (LLM)-driven framework that enables autonomous agents to construct complex and creative structures within the Minecraft environment. Unlike previous approaches that primarily concentrate on skill-based open-world tasks or rely on image-based diffusion models for generating voxel-based structures, our method leverages the intrinsic spatial reasoning capabilities of LLMs. By employing chain-of-thought decomposition along with multimodal inputs, the framework generates detailed architectural layouts and blueprints that the agent can execute under zero-shot or few-shot learning scenarios. Our agent incorporates both memory and reflection modules to facilitate lifelong learning, adaptive refinement, and error correction throughout the building process. To rigorously evaluate the agent's performance in this emerging research area, we introduce a comprehensive benchmark consisting of diverse construction tasks designed to test creativity, spatial reasoning, adherence to in-game rules, and the effective integration of multimodal instructions. Experimental results using various GPT-based LLM backends and agent configurations demonstrate the agent's capacity to accurately interpret extensive instructions involving numerous items, their positions, and orientations. The agent successfully produces complex structures complete with internal functionalities such as Redstone-powered systems. A/B testing indicates that the inclusion of a memory module leads to a significant increase in performance, emphasizing its role in enabling continuous learning and the reuse of accumulated experience. Additionally, the agent's unexpected emergence of scaffolding behavior highlights the potential of future LLM-driven agents to utilize subroutine planning and leverage the emergence ability of LLMs to autonomously develop human-like problem-solving techniques.

Large language models (LLMs) have enabled the development of numerous specialized, task-specific variants. However, the maintenance and deployment of these individual models present substantial challenges in terms of resource utilization and operational efficiency. In this work, we propose the Mixture of Distributions (MoD) framework, a novel approach for merging LLMs that operates directly on their output probability distributions, rather than on model weights. Unlike traditional weight-averaging methods, MoD effectively preserves the specialized capabilities of individual models while enabling efficient knowledge sharing across tasks. Through extensive experimentation on mathematical reasoning benchmarks using Qwen2.5 models, we demonstrate that MoD significantly outperforms existing model merging techniques across multiple benchmarks. All code, data, and experimental materials are published at https://github.com/knovel-eng/mod.

Controllable layout generation aims at synthesizing plausible arrangement of element bounding boxes with optional constraints, such as type or position of a specific element. In this work, we try to solve a broad range of layout generation tasks in a single model that is based on discrete state-space diffusion models. Our model, named LayoutDM, naturally handles the structured layout data in the discrete representation and learns to progressively infer a noiseless layout from the initial input, where we model the layout corruption process by modality-wise discrete diffusion. For conditional generation, we propose to inject layout constraints in the form of masking or logit adjustment during inference. We show in the experiments that our LayoutDM successfully generates high-quality layouts and outperforms both task-specific and task-agnostic baselines on several layout tasks.

Many toolkit developers seek to streamline the visualization programming process through structured support such as prescribed templates and example galleries. However, few projects examine how users organize their own visualization programs and how their coding choices may deviate from the intents of toolkit developers, impacting visualization prototyping and design. Further, is it possible to infer users' reasoning indirectly through their code, even when users copy code from other sources? We explore this question through a qualitative analysis of 715 D3 programs on Observable. We identify three levels of program organization based on how users decompose their code into smaller blocks: Program-, Chart-, and Component-Level code decomposition, with a strong preference for Component-Level reasoning. In a series of interviews, we corroborate that these levels reflect how Observable users reason about visualization programs. We compare common user-made components with those theorized in the Grammar of Graphics to assess overlap in user and toolkit developer reasoning. We find that, while the Grammar of Graphics covers basic visualizations well, it falls short in describing complex visualization types, especially those with animation, interaction, and parameterization components. Our findings highlight how user practices differ from formal grammars and reinforce ongoing efforts to rethink visualization toolkit support, including augmenting learning tools and AI assistants to better reflect real-world coding strategies.

Reducing hallucination of Large Language Models (LLMs) is imperative for use in the sciences where reproducibility is crucial. However, LLMs inherently lack long-term memory, making it a nontrivial, ad hoc, and inevitably biased task to fine-tune them on domain-specific literature and data. Here we introduce LLaMP, a multimodal retrieval-augmented generation (RAG) framework of multiple data-aware reasoning-and-acting (ReAct) agents that dynamically interact with computational and experimental data on Materials Project (MP). Without fine-tuning, LLaMP demonstrates an ability to comprehend and integrate various modalities of materials science concepts, fetch relevant data stores on the fly, process higher-order data (such as crystal structures and elastic tensors), and summarize multi-step procedures for solid-state synthesis. We show that LLaMP effectively corrects errors in GPT-3.5's intrinsic knowledge, reducing a 5.21% MAPE on frequently-documented bandgaps and a significant 1103.54% MAPE on formation energies -- errors that GPT-3.5 seems to derive from mixed data sources. Additionally, LLaMP substantially reduces the hallucinated volumetric strain in a diamond cubic silicon structure from 66.3% to 0. The proposed framework offers an intuitive and nearly hallucination-free approach to exploring materials informatics and establishes a pathway for knowledge distillation and fine-tuning other language models. We envision the framework as a valuable component for scientific hypotheses and a foundation for future autonomous laboratories where multiple LLM agents communicate and cooperate with robotics to drive material synthesis and chemical reactions without hard-coded human logic and intervention.

The integration of tools in LLM-based agents overcame the difficulties of standalone LLMs and traditional agents' limited capabilities. However, the conjunction of these technologies and the proposed enhancements in several state-of-the-art works followed a non-unified software architecture resulting in a lack of modularity. Indeed, they focused mainly on functionalities and overlooked the definition of the component's boundaries within the agent. This caused terminological and architectural ambiguities between researchers which we addressed in this paper by proposing a unified framework that establishes a clear foundation for LLM-based agents' development from both functional and software architectural perspectives. Our framework, LLM-Agent-UMF (LLM-based Agent Unified Modeling Framework), clearly distinguishes between the different components of an agent, setting LLMs, and tools apart from a newly introduced element: the core-agent, playing the role of the central coordinator of the agent which comprises five modules: planning, memory, profile, action, and security, the latter often neglected in previous works. Differences in the internal structure of core-agents led us to classify them into a taxonomy of passive and active types. Based on this, we proposed different multi-core agent architectures combining unique characteristics of various individual agents. For evaluation purposes, we applied this framework to a selection of state-of-the-art agents, thereby demonstrating its alignment with their functionalities and clarifying the overlooked architectural aspects. Moreover, we thoroughly assessed four of our proposed architectures by integrating distinctive agents into hybrid active/passive core-agents' systems. This analysis provided clear insights into potential improvements and highlighted the challenges involved in the combination of specific agents.

Materials synthesis is vital for innovations such as energy storage, catalysis, electronics, and biomedical devices. Yet, the process relies heavily on empirical, trial-and-error methods guided by expert intuition. Our work aims to support the materials science community by providing a practical, data-driven resource. We have curated a comprehensive dataset of 17K expert-verified synthesis recipes from open-access literature, which forms the basis of our newly developed benchmark, AlchemyBench. AlchemyBench offers an end-to-end framework that supports research in large language models applied to synthesis prediction. It encompasses key tasks, including raw materials and equipment prediction, synthesis procedure generation, and characterization outcome forecasting. We propose an LLM-as-a-Judge framework that leverages large language models for automated evaluation, demonstrating strong statistical agreement with expert assessments. Overall, our contributions offer a supportive foundation for exploring the capabilities of LLMs in predicting and guiding materials synthesis, ultimately paving the way for more efficient experimental design and accelerated innovation in materials science.

The ability to generate 3D multiphase microstructures on-demand with targeted attributes can greatly accelerate the design of advanced materials. Here, we present a conditional latent diffusion model (LDM) framework that rapidly synthesizes high-fidelity 3D multiphase microstructures tailored to user specifications. Using this approach, we generate diverse two-phase and three-phase microstructures at high resolution (volumes of 128 times 128 times 64 voxels, representing >10^6 voxels each) within seconds, overcoming the scalability and time limitations of traditional simulation-based methods. Key design features, such as desired volume fractions and tortuosities, are incorporated as controllable inputs to guide the generative process, ensuring that the output structures meet prescribed statistical and topological targets. Moreover, the framework predicts corresponding manufacturing (processing) parameters for each generated microstructure, helping to bridge the gap between digital microstructure design and experimental fabrication. While demonstrated on organic photovoltaic (OPV) active-layer morphologies, the flexible architecture of our approach makes it readily adaptable to other material systems and microstructure datasets. By combining computational efficiency, adaptability, and experimental relevance, this framework addresses major limitations of existing methods and offers a powerful tool for accelerated materials discovery.

Most real-world graphs exhibit a hierarchical structure, which is often overlooked by existing graph generation methods. To address this limitation, we propose a novel graph generative network that captures the hierarchical nature of graphs and successively generates the graph sub-structures in a coarse-to-fine fashion. At each level of hierarchy, this model generates communities in parallel, followed by the prediction of cross-edges between communities using separate neural networks. This modular approach enables scalable graph generation for large and complex graphs. Moreover, we model the output distribution of edges in the hierarchical graph with a multinomial distribution and derive a recursive factorization for this distribution. This enables us to generate community graphs with integer-valued edge weights in an autoregressive manner. Empirical studies demonstrate the effectiveness and scalability of our proposed generative model, achieving state-of-the-art performance in terms of graph quality across various benchmark datasets. The code is available at https://github.com/Karami-m/HiGen_main.

Layout generation aims to synthesize realistic graphic scenes consisting of elements with different attributes including category, size, position, and between-element relation. It is a crucial task for reducing the burden on heavy-duty graphic design works for formatted scenes, e.g., publications, documents, and user interfaces (UIs). Diverse application scenarios impose a big challenge in unifying various layout generation subtasks, including conditional and unconditional generation. In this paper, we propose a Layout Diffusion Generative Model (LDGM) to achieve such unification with a single decoupled diffusion model. LDGM views a layout of arbitrary missing or coarse element attributes as an intermediate diffusion status from a completed layout. Since different attributes have their individual semantics and characteristics, we propose to decouple the diffusion processes for them to improve the diversity of training samples and learn the reverse process jointly to exploit global-scope contexts for facilitating generation. As a result, our LDGM can generate layouts either from scratch or conditional on arbitrary available attributes. Extensive qualitative and quantitative experiments demonstrate our proposed LDGM outperforms existing layout generation models in both functionality and performance.

Large Language Models (LLMs) are general-purpose tools with wide-ranging applications, including in materials science. In this work, we introduce aLLoyM, a fine-tuned LLM specifically trained on alloy compositions, temperatures, and their corresponding phase information. To develop aLLoyM, we curated question-and-answer (Q&A) pairs for binary and ternary phase diagrams using the open-source Computational Phase Diagram Database (CPDDB) and assessments based on CALPHAD (CALculation of PHAse Diagrams). We fine-tuned Mistral, an open-source pre-trained LLM, for two distinct Q&A formats: multiple-choice and short-answer. Benchmark evaluations demonstrate that fine-tuning substantially enhances performance on multiple-choice phase diagram questions. Moreover, the short-answer model of aLLoyM exhibits the ability to generate novel phase diagrams from its components alone, underscoring its potential to accelerate the discovery of previously unexplored materials systems. To promote further research and adoption, we have publicly released the short-answer fine-tuned version of aLLoyM, along with the complete benchmarking Q&A dataset, on Hugging Face.

We present a novel application of evolutionary algorithms to automate the creation of powerful foundation models. While model merging has emerged as a promising approach for LLM development due to its cost-effectiveness, it currently relies on human intuition and domain knowledge, limiting its potential. Here, we propose an evolutionary approach that overcomes this limitation by automatically discovering effective combinations of diverse open-source models, harnessing their collective intelligence without requiring extensive additional training data or compute. Our approach operates in both parameter space and data flow space, allowing for optimization beyond just the weights of the individual models. This approach even facilitates cross-domain merging, generating models like a Japanese LLM with Math reasoning capabilities. Surprisingly, our Japanese Math LLM achieved state-of-the-art performance on a variety of established Japanese LLM benchmarks, even surpassing models with significantly more parameters, despite not being explicitly trained for such tasks. Furthermore, a culturally-aware Japanese VLM generated through our approach demonstrates its effectiveness in describing Japanese culture-specific content, outperforming previous Japanese VLMs. This work not only contributes new state-of-the-art models back to the open-source community, but also introduces a new paradigm for automated model composition, paving the way for exploring alternative, efficient approaches to foundation model development.

User interface understanding with vision-language models has received much attention due to its potential for enabling next-generation software automation. However, existing UI datasets either only provide large-scale context-free element annotations or contextualized functional descriptions for elements at a much smaller scale. In this work, we propose the pipeline for automatically annotating UI elements with detailed functionality descriptions at scale. Specifically, we leverage large language models (LLMs) to infer element functionality by comparing the UI content changes before and after simulated interactions with specific UI elements. To improve annotation quality, we propose LLM-aided rejection and verification, eliminating invalid and incorrect annotations without human labor. We construct an -704k dataset using the proposed pipeline, featuring multi-resolution, multi-device screenshots, diverse data domains, and detailed functionality annotations that have never been provided by previous datasets. Human evaluation shows that the AutoGUI pipeline achieves annotation correctness comparable to trained human annotators. Extensive experimental results show that our -704k dataset remarkably enhances VLM's UI grounding capabilities, exhibits significant scaling effects, and outperforms existing web pre-training data types. We envision AutoGUI as a scalable pipeline for generating massive data to build GUI-oriented VLMs. AutoGUI dataset can be viewed at this anonymous URL: https://autogui-project.github.io/.

We present Assembler, a scalable and generalizable framework for 3D part assembly that reconstructs complete objects from input part meshes and a reference image. Unlike prior approaches that mostly rely on deterministic part pose prediction and category-specific training, Assembler is designed to handle diverse, in-the-wild objects with varying part counts, geometries, and structures. It addresses the core challenges of scaling to general 3D part assembly through innovations in task formulation, representation, and data. First, Assembler casts part assembly as a generative problem and employs diffusion models to sample plausible configurations, effectively capturing ambiguities arising from symmetry, repeated parts, and multiple valid assemblies. Second, we introduce a novel shape-centric representation based on sparse anchor point clouds, enabling scalable generation in Euclidean space rather than SE(3) pose prediction. Third, we construct a large-scale dataset of over 320K diverse part-object assemblies using a synthesis and filtering pipeline built on existing 3D shape repositories. Assembler achieves state-of-the-art performance on PartNet and is the first to demonstrate high-quality assembly for complex, real-world objects. Based on Assembler, we further introduce an interesting part-aware 3D modeling system that generates high-resolution, editable objects from images, demonstrating potential for interactive and compositional design. Project page: https://assembler3d.github.io

We propose fine-tuning large language models for generation of stable materials. While unorthodox, fine-tuning large language models on text-encoded atomistic data is simple to implement yet reliable, with around 90% of sampled structures obeying physical constraints on atom positions and charges. Using energy above hull calculations from both learned ML potentials and gold-standard DFT calculations, we show that our strongest model (fine-tuned LLaMA-2 70B) can generate materials predicted to be metastable at about twice the rate (49% vs 28%) of CDVAE, a competing diffusion model. Because of text prompting's inherent flexibility, our models can simultaneously be used for unconditional generation of stable material, infilling of partial structures and text-conditional generation. Finally, we show that language models' ability to capture key symmetries of crystal structures improves with model scale, suggesting that the biases of pretrained LLMs are surprisingly well-suited for atomistic data.

Achieving a balance between computational speed, prediction accuracy, and universal applicability in molecular simulations has been a persistent challenge. This paper presents substantial advancements in the TorchMD-Net software, a pivotal step forward in the shift from conventional force fields to neural network-based potentials. The evolution of TorchMD-Net into a more comprehensive and versatile framework is highlighted, incorporating cutting-edge architectures such as TensorNet. This transformation is achieved through a modular design approach, encouraging customized applications within the scientific community. The most notable enhancement is a significant improvement in computational efficiency, achieving a very remarkable acceleration in the computation of energy and forces for TensorNet models, with performance gains ranging from 2-fold to 10-fold over previous iterations. Other enhancements include highly optimized neighbor search algorithms that support periodic boundary conditions and the smooth integration with existing molecular dynamics frameworks. Additionally, the updated version introduces the capability to integrate physical priors, further enriching its application spectrum and utility in research. The software is available at https://github.com/torchmd/torchmd-net.

Layout generation is a task to synthesize a harmonious layout with elements characterized by attributes such as category, position, and size. Human designers experiment with the placement and modification of elements to create aesthetic layouts, however, we observed that current discrete diffusion models (DDMs) struggle to correct inharmonious layouts after they have been generated. In this paper, we first provide novel insights into layout sticking phenomenon in DDMs and then propose a simple yet effective layout-assessment module Layout-Corrector, which works in conjunction with existing DDMs to address the layout sticking problem. We present a learning-based module capable of identifying inharmonious elements within layouts, considering overall layout harmony characterized by complex composition. During the generation process, Layout-Corrector evaluates the correctness of each token in the generated layout, reinitializing those with low scores to the ungenerated state. The DDM then uses the high-scored tokens as clues to regenerate the harmonized tokens. Layout-Corrector, tested on common benchmarks, consistently boosts layout-generation performance when in conjunction with various state-of-the-art DDMs. Furthermore, our extensive analysis demonstrates that the Layout-Corrector (1) successfully identifies erroneous tokens, (2) facilitates control over the fidelity-diversity trade-off, and (3) significantly mitigates the performance drop associated with fast sampling.

A modular design encourages neural models to disentangle and recombine different facets of knowledge to generalise more systematically to new tasks. In this work, we assume that each task is associated with a subset of latent discrete skills from a (potentially small) inventory. In turn, skills correspond to parameter-efficient (sparse / low-rank) model parameterisations. By jointly learning these and a task-skill allocation matrix, the network for each task is instantiated as the average of the parameters of active skills. To favour non-trivial soft partitions of skills across tasks, we experiment with a series of inductive biases, such as an Indian Buffet Process prior and a two-speed learning rate. We evaluate our latent-skill model on two main settings: 1) multitask reinforcement learning for grounded instruction following on 8 levels of the BabyAI platform; and 2) few-shot adaptation of pre-trained text-to-text generative models on CrossFit, a benchmark comprising 160 NLP tasks. We find that the modular design of a network significantly increases sample efficiency in reinforcement learning and few-shot generalisation in supervised learning, compared to baselines with fully shared, task-specific, or conditionally generated parameters where knowledge is entangled across tasks. In addition, we show how discrete skills help interpretability, as they yield an explicit hierarchy of tasks.

Retrieval-augmented Generation (RAG) has markedly enhanced the capabilities of Large Language Models (LLMs) in tackling knowledge-intensive tasks. The increasing demands of application scenarios have driven the evolution of RAG, leading to the integration of advanced retrievers, LLMs and other complementary technologies, which in turn has amplified the intricacy of RAG systems. However, the rapid advancements are outpacing the foundational RAG paradigm, with many methods struggling to be unified under the process of "retrieve-then-generate". In this context, this paper examines the limitations of the existing RAG paradigm and introduces the modular RAG framework. By decomposing complex RAG systems into independent modules and specialized operators, it facilitates a highly reconfigurable framework. Modular RAG transcends the traditional linear architecture, embracing a more advanced design that integrates routing, scheduling, and fusion mechanisms. Drawing on extensive research, this paper further identifies prevalent RAG patterns-linear, conditional, branching, and looping-and offers a comprehensive analysis of their respective implementation nuances. Modular RAG presents innovative opportunities for the conceptualization and deployment of RAG systems. Finally, the paper explores the potential emergence of new operators and paradigms, establishing a solid theoretical foundation and a practical roadmap for the continued evolution and practical deployment of RAG technologies.

We propose an intuitive LLM prompting framework (AgentKit) for multifunctional agents. AgentKit offers a unified framework for explicitly constructing a complex "thought process" from simple natural language prompts. The basic building block in AgentKit is a node, containing a natural language prompt for a specific subtask. The user then puts together chains of nodes, like stacking LEGO pieces. The chains of nodes can be designed to explicitly enforce a naturally structured "thought process". For example, for the task of writing a paper, one may start with the thought process of 1) identify a core message, 2) identify prior research gaps, etc. The nodes in AgentKit can be designed and combined in different ways to implement multiple advanced capabilities including on-the-fly hierarchical planning, reflection, and learning from interactions. In addition, due to the modular nature and the intuitive design to simulate explicit human thought process, a basic agent could be implemented as simple as a list of prompts for the subtasks and therefore could be designed and tuned by someone without any programming experience. Quantitatively, we show that agents designed through AgentKit achieve SOTA performance on WebShop and Crafter. These advances underscore AgentKit's potential in making LLM agents effective and accessible for a wider range of applications. https://github.com/holmeswww/AgentKit

Training a unified multilingual model promotes knowledge transfer but inevitably introduces negative interference. Language-specific modeling methods show promise in reducing interference. However, they often rely on heuristics to distribute capacity and struggle to foster cross-lingual transfer via isolated modules. In this paper, we explore intrinsic task modularity within multilingual networks and leverage these observations to circumvent interference under multilingual translation. We show that neurons in the feed-forward layers tend to be activated in a language-specific manner. Meanwhile, these specialized neurons exhibit structural overlaps that reflect language proximity, which progress across layers. Based on these findings, we propose Neuron Specialization, an approach that identifies specialized neurons to modularize feed-forward layers and then continuously updates them through sparse networks. Extensive experiments show that our approach achieves consistent performance gains over strong baselines with additional analyses demonstrating reduced interference and increased knowledge transfer.

Large deep learning models have achieved remarkable success in many scenarios. However, training large models is usually challenging, e.g., due to the high computational cost, the unstable and painfully slow optimization procedure, and the vulnerability to overfitting. To alleviate these problems, this work studies a divide-and-conquer strategy, i.e., dividing a large model into smaller modules, training them independently, and reassembling the trained modules to obtain the target model. This approach is promising since it avoids directly training large models from scratch. Nevertheless, implementing this idea is non-trivial, as it is difficult to ensure the compatibility of the independently trained modules. In this paper, we present an elegant solution to address this issue, i.e., we introduce a global, shared meta model to implicitly link all the modules together. This enables us to train highly compatible modules that collaborate effectively when they are assembled together. We further propose a module incubation mechanism that enables the meta model to be designed as an extremely shallow network. As a result, the additional overhead introduced by the meta model is minimalized. Though conceptually simple, our method significantly outperforms end-to-end (E2E) training in terms of both final accuracy and training efficiency. For example, on top of ViT-Huge, it improves the accuracy by 2.7% compared to the E2E baseline on ImageNet-1K, while saving the training cost by 43% in the meantime. Code is available at https://github.com/LeapLabTHU/Model-Assembling.

Procedural materials, represented as functional node graphs, are ubiquitous in computer graphics for photorealistic material appearance design. They allow users to perform intuitive and precise editing to achieve desired visual appearances. However, creating a procedural material given an input image requires professional knowledge and significant effort. In this work, we leverage the ability to convert procedural materials into standard Python programs and fine-tune a large pre-trained vision-language model (VLM) to generate such programs from input images. To enable effective fine-tuning, we also contribute an open-source procedural material dataset and propose to perform program-level augmentation by prompting another pre-trained large language model (LLM). Through extensive evaluation, we show that our method outperforms previous methods on both synthetic and real-world examples.

This paper introduces a generative model designed for multimodal control over text-to-image foundation generative AI models such as Stable Diffusion, specifically tailored for engineering design synthesis. Our model proposes parametric, image, and text control modalities to enhance design precision and diversity. Firstly, it handles both partial and complete parametric inputs using a diffusion model that acts as a design autocomplete co-pilot, coupled with a parametric encoder to process the information. Secondly, the model utilizes assembly graphs to systematically assemble input component images, which are then processed through a component encoder to capture essential visual data. Thirdly, textual descriptions are integrated via CLIP encoding, ensuring a comprehensive interpretation of design intent. These diverse inputs are synthesized through a multimodal fusion technique, creating a joint embedding that acts as the input to a module inspired by ControlNet. This integration allows the model to apply robust multimodal control to foundation models, facilitating the generation of complex and precise engineering designs. This approach broadens the capabilities of AI-driven design tools and demonstrates significant advancements in precise control based on diverse data modalities for enhanced design generation.

Articulated 3D object generation is fundamental for creating realistic, functional, and interactable virtual assets which are not simply static. We introduce MeshArt, a hierarchical transformer-based approach to generate articulated 3D meshes with clean, compact geometry, reminiscent of human-crafted 3D models. We approach articulated mesh generation in a part-by-part fashion across two stages. First, we generate a high-level articulation-aware object structure; then, based on this structural information, we synthesize each part's mesh faces. Key to our approach is modeling both articulation structures and part meshes as sequences of quantized triangle embeddings, leading to a unified hierarchical framework with transformers for autoregressive generation. Object part structures are first generated as their bounding primitives and articulation modes; a second transformer, guided by these articulation structures, then generates each part's mesh triangles. To ensure coherency among generated parts, we introduce structure-guided conditioning that also incorporates local part mesh connectivity. MeshArt shows significant improvements over state of the art, with 57.1% improvement in structure coverage and a 209-point improvement in mesh generation FID.

Large Language Model (LLM) agents frameworks often employ modular architectures, incorporating components such as planning, reasoning, action execution, and reflection to tackle complex tasks. However, quantifying the contribution of each module to overall system performance remains a significant challenge, impeding optimization and interpretability. To address this, we introduce CapaBench (Capability-level Assessment Benchmark), an evaluation framework grounded in cooperative game theory's Shapley Value, which systematically measures the marginal impact of individual modules and their interactions within an agent's architecture. By replacing default modules with test variants across all possible combinations, CapaBench provides a principle method for attributing performance contributions. Key contributions include: (1) We are the first to propose a Shapley Value-based methodology for quantifying the contributions of capabilities in LLM agents; (2) Modules with high Shapley Values consistently lead to predictable performance gains when combined, enabling targeted optimization; and (3) We build a multi-round dataset of over 1,500 entries spanning diverse domains and practical task scenarios, enabling comprehensive evaluation of agent capabilities. CapaBench bridges the gap between component-level evaluation and holistic system assessment, providing actionable insights for optimizing modular LLM agents and advancing their deployment in complex, real-world scenarios.

Controllable layout generation refers to the process of creating a plausible visual arrangement of elements within a graphic design (e.g., document and web designs) with constraints representing design intentions. Although recent diffusion-based models have achieved state-of-the-art FID scores, they tend to exhibit more pronounced misalignment compared to earlier transformer-based models. In this work, we propose the LAyout Constraint diffusion modEl (LACE), a unified model to handle a broad range of layout generation tasks, such as arranging elements with specified attributes and refining or completing a coarse layout design. The model is based on continuous diffusion models. Compared with existing methods that use discrete diffusion models, continuous state-space design can enable the incorporation of differentiable aesthetic constraint functions in training. For conditional generation, we introduce conditions via masked input. Extensive experiment results show that LACE produces high-quality layouts and outperforms existing state-of-the-art baselines.

Efficiency, specialization, and adaptability to new data distributions are qualities that are hard to combine in current Large Language Models. The Mixture of Experts (MoE) architecture has been the focus of significant research because its inherent conditional computation enables such desirable properties. In this work, we focus on "upcycling" dense expert models into an MoE, aiming to improve specialization while also adding the ability to adapt to new tasks easily. We introduce Nexus, an enhanced MoE architecture with adaptive routing where the model learns to project expert embeddings from domain representations. This approach allows Nexus to flexibly add new experts after the initial upcycling through separately trained dense models, without requiring large-scale MoE training for unseen data domains. Our experiments show that Nexus achieves a relative gain of up to 2.1% over the baseline for initial upcycling, and a 18.8% relative gain for extending the MoE with a new expert by using limited finetuning data. This flexibility of Nexus is crucial to enable an open-source ecosystem where every user continuously assembles their own MoE-mix according to their needs.

We report a flexible multi-modal mechanics language model, MeLM, applied to solve various nonlinear forward and inverse problems, that can deal with a set of instructions, numbers and microstructure data. The framework is applied to various examples including bio-inspired hierarchical honeycomb design, carbon nanotube mechanics, and protein unfolding. In spite of the flexible nature of the model-which allows us to easily incorporate diverse materials, scales, and mechanical features-it performs well across disparate forward and inverse tasks. Based on an autoregressive attention-model, MeLM effectively represents a large multi-particle system consisting of hundreds of millions of neurons, where the interaction potentials are discovered through graph-forming self-attention mechanisms that are then used to identify relationships from emergent structures, while taking advantage of synergies discovered in the training data. We show that the model can solve complex degenerate mechanics design problems and determine novel material architectures across a range of hierarchical levels, providing an avenue for materials discovery and analysis. Looking beyond the demonstrations reported in this paper, we discuss other opportunities in applied mechanics and general considerations about the use of large language models in modeling, design, and analysis that can span a broad spectrum of material properties from mechanical, thermal, optical, to electronic.

Document structure editing involves manipulating localized textual, visual, and layout components in document images based on the user's requests. Past works have shown that multimodal grounding of user requests in the document image and identifying the accurate structural components and their associated attributes remain key challenges for this task. To address these, we introduce the DocEdit-v2, a novel framework that performs end-to-end document editing by leveraging Large Multimodal Models (LMMs). It consists of three novel components: (1) Doc2Command, which simultaneously localizes edit regions of interest (RoI) and disambiguates user edit requests into edit commands; (2) LLM-based Command Reformulation prompting to tailor edit commands originally intended for specialized software into edit instructions suitable for generalist LMMs. (3) Moreover, DocEdit-v2 processes these outputs via Large Multimodal Models like GPT-4V and Gemini, to parse the document layout, execute edits on grounded Region of Interest (RoI), and generate the edited document image. Extensive experiments on the DocEdit dataset show that DocEdit-v2 significantly outperforms strong baselines on edit command generation (2-33%), RoI bounding box detection (12-31%), and overall document editing (1-12\%) tasks.

We are witnessing rapid progress in automatically generating and manipulating 3D assets due to the availability of pretrained text-image diffusion models. However, time-consuming optimization procedures are required for synthesizing each sample, hindering their potential for democratizing 3D content creation. Conversely, 3D diffusion models now train on million-scale 3D datasets, yielding high-quality text-conditional 3D samples within seconds. In this work, we present Spice-E - a neural network that adds structural guidance to 3D diffusion models, extending their usage beyond text-conditional generation. At its core, our framework introduces a cross-entity attention mechanism that allows for multiple entities (in particular, paired input and guidance 3D shapes) to interact via their internal representations within the denoising network. We utilize this mechanism for learning task-specific structural priors in 3D diffusion models from auxiliary guidance shapes. We show that our approach supports a variety of applications, including 3D stylization, semantic shape editing and text-conditional abstraction-to-3D, which transforms primitive-based abstractions into highly-expressive shapes. Extensive experiments demonstrate that Spice-E achieves SOTA performance over these tasks while often being considerably faster than alternative methods. Importantly, this is accomplished without tailoring our approach for any specific task.

Large Language Model (LLM) agents significantly extend the capabilities of standalone LLMs, empowering them to interact with external tools (e.g., APIs, functions) and complete complex tasks in a self-directed fashion. The challenge of tool use demands that LLMs not only understand user queries and generate answers but also excel in task planning, memory management, tool invocation, and result summarization. While traditional approaches focus on training a single LLM with all these capabilities, performance limitations become apparent, particularly with smaller models. Moreover, the entire LLM may require retraining when tools are updated. To overcome these challenges, we propose a novel strategy that decomposes the aforementioned capabilities into a planner, caller, and summarizer. Each component is implemented by a single LLM that focuses on a specific capability and collaborates with other components to accomplish the task. This modular framework facilitates individual updates and the potential use of smaller LLMs for building each capability. To effectively train this framework, we introduce a two-stage training paradigm. First, we fine-tune a backbone LLM on the entire dataset without discriminating sub-tasks, providing the model with a comprehensive understanding of the task. Second, the fine-tuned LLM is used to instantiate the planner, caller, and summarizer respectively, which are continually fine-tuned on respective sub-tasks. Evaluation across various tool-use benchmarks illustrates that our proposed multi-LLM framework surpasses the traditional single-LLM approach, highlighting its efficacy and advantages in tool learning.

We introduce nested diffusion models, an efficient and powerful hierarchical generative framework that substantially enhances the generation quality of diffusion models, particularly for images of complex scenes. Our approach employs a series of diffusion models to progressively generate latent variables at different semantic levels. Each model in this series is conditioned on the output of the preceding higher-level models, culminating in image generation. Hierarchical latent variables guide the generation process along predefined semantic pathways, allowing our approach to capture intricate structural details while significantly improving image quality. To construct these latent variables, we leverage a pre-trained visual encoder, which learns strong semantic visual representations, and modulate its capacity via dimensionality reduction and noise injection. Across multiple datasets, our system demonstrates significant enhancements in image quality for both unconditional and class/text conditional generation. Moreover, our unconditional generation system substantially outperforms the baseline conditional system. These advancements incur minimal computational overhead as the more abstract levels of our hierarchy work with lower-dimensional representations.

Automated feature engineering plays a critical role in improving predictive model performance for tabular learning tasks. Traditional automated feature engineering methods are limited by their reliance on pre-defined transformations within fixed, manually designed search spaces, often neglecting domain knowledge. Recent advances using Large Language Models (LLMs) have enabled the integration of domain knowledge into the feature engineering process. However, existing LLM-based approaches use direct prompting or rely solely on validation scores for feature selection, failing to leverage insights from prior feature discovery experiments or establish meaningful reasoning between feature generation and data-driven performance. To address these challenges, we propose LLM-FE, a novel framework that combines evolutionary search with the domain knowledge and reasoning capabilities of LLMs to automatically discover effective features for tabular learning tasks. LLM-FE formulates feature engineering as a program search problem, where LLMs propose new feature transformation programs iteratively, and data-driven feedback guides the search process. Our results demonstrate that LLM-FE consistently outperforms state-of-the-art baselines, significantly enhancing the performance of tabular prediction models across diverse classification and regression benchmarks.

While many EDA tasks already involve graph-based data, existing LLMs in EDA primarily either represent graphs as sequential text, or simply ignore graph-structured data that might be beneficial like dataflow graphs of RTL code. Recent studies have found that LLM performance suffers when graphs are represented as sequential text, and using additional graph information significantly boosts performance. To address these challenges, we introduce BRIDGES, a framework designed to incorporate graph modality into LLMs for EDA tasks. BRIDGES integrates an automated data generation workflow, a solution that combines graph modality with LLM, and a comprehensive evaluation suite. First, we establish an LLM-driven workflow to generate RTL and netlist-level data, converting them into dataflow and netlist graphs with function descriptions. This workflow yields a large-scale dataset comprising over 500,000 graph instances and more than 1.5 billion tokens. Second, we propose a lightweight cross-modal projector that encodes graph representations into text-compatible prompts, enabling LLMs to effectively utilize graph data without architectural modifications. Experimental results demonstrate 2x to 10x improvements across multiple tasks compared to text-only baselines, including accuracy in design retrieval, type prediction and perplexity in function description, with negligible computational overhead (<1% model weights increase and <30% additional runtime overhead). Even without additional LLM finetuning, our results outperform text-only by a large margin. We plan to release BRIDGES, including the dataset, models, and training flow.

Effectively representing materials as text has the potential to leverage the vast advancements of large language models (LLMs) for discovering new materials. While LLMs have shown remarkable success in various domains, their application to materials science remains underexplored. A fundamental challenge is the lack of understanding of how to best utilize text-based representations for materials modeling. This challenge is further compounded by the absence of a comprehensive benchmark to rigorously evaluate the capabilities and limitations of these text representations in capturing the complexity of material systems. To address this gap, we propose MatText, a suite of benchmarking tools and datasets designed to systematically evaluate the performance of language models in modeling materials. MatText encompasses nine distinct text-based representations for material systems, including several novel representations. Each representation incorporates unique inductive biases that capture relevant information and integrate prior physical knowledge about materials. Additionally, MatText provides essential tools for training and benchmarking the performance of language models in the context of materials science. These tools include standardized dataset splits for each representation, probes for evaluating sensitivity to geometric factors, and tools for seamlessly converting crystal structures into text. Using MatText, we conduct an extensive analysis of the capabilities of language models in modeling materials. Our findings reveal that current language models consistently struggle to capture the geometric information crucial for materials modeling across all representations. Instead, these models tend to leverage local information, which is emphasized in some of our novel representations. Our analysis underscores MatText's ability to reveal shortcomings of text-based methods for materials design.

WebAssembly enables near-native execution in web applications and is increasingly adopted for tasks that demand high performance and robust security. However, its assembly-like syntax, implicit stack machine, and low-level data types make it extremely difficult for human developers to understand, spurring the need for effective WebAssembly reverse engineering techniques. In this paper, we propose StackSight, a novel neurosymbolic approach that combines Large Language Models (LLMs) with advanced program analysis to decompile complex WebAssembly code into readable C++ snippets. StackSight visualizes and tracks virtual stack alterations via a static analysis algorithm and then applies chain-of-thought prompting to harness LLM's complex reasoning capabilities. Evaluation results show that StackSight significantly improves WebAssembly decompilation. Our user study also demonstrates that code snippets generated by StackSight have significantly higher win rates and enable a better grasp of code semantics.

It is common in graphic design humans visually arrange various elements according to their design intent and semantics. For example, a title text almost always appears on top of other elements in a document. In this work, we generate graphic layouts that can flexibly incorporate such design semantics, either specified implicitly or explicitly by a user. We optimize using the latent space of an off-the-shelf layout generation model, allowing our approach to be complementary to and used with existing layout generation models. Our approach builds on a generative layout model based on a Transformer architecture, and formulates the layout generation as a constrained optimization problem where design constraints are used for element alignment, overlap avoidance, or any other user-specified relationship. We show in the experiments that our approach is capable of generating realistic layouts in both constrained and unconstrained generation tasks with a single model. The code is available at https://github.com/ktrk115/const_layout .

Layout generation is the keystone in achieving automated graphic design, requiring arranging the position and size of various multi-modal design elements in a visually pleasing and constraint-following manner. Previous approaches are either inefficient for large-scale applications or lack flexibility for varying design requirements. Our research introduces a unified framework for automated graphic layout generation, leveraging the multi-modal large language model (MLLM) to accommodate diverse design tasks. In contrast, our data-driven method employs structured text (JSON format) and visual instruction tuning to generate layouts under specific visual and textual constraints, including user-defined natural language specifications. We conducted extensive experiments and achieved state-of-the-art (SOTA) performance on public multi-modal layout generation benchmarks, demonstrating the effectiveness of our method. Moreover, recognizing existing datasets' limitations in capturing the complexity of real-world graphic designs, we propose two new datasets for much more challenging tasks (user-constrained generation and complicated poster), further validating our model's utility in real-life settings. Marking by its superior accessibility and adaptability, this approach further automates large-scale graphic design tasks. The code and datasets will be publicly available on https://github.com/posterllava/PosterLLaVA.

Chain-of-Thought (CoT) prompting enhances the reasoning of large language models (LLMs) by decomposing problems into sequential steps, mimicking human logic and reducing errors. However, complex tasks with vast solution spaces and vague constraints often exceed the capacity of a single reasoning chain. Inspired by Minimal Free Resolution (MFR) in commutative algebra and algebraic geometry, we propose Syzygy of Thoughts (SoT)-a novel framework that extends CoT by introducing auxiliary, interrelated reasoning paths. SoT captures deeper logical dependencies, enabling more robust and structured problem-solving. MFR decomposes a module into a sequence of free modules with minimal rank, providing a structured analytical approach to complex systems. This method introduces the concepts of "Module", "Betti numbers","Freeness", "Mapping", "Exactness" and "Minimality", enabling the systematic decomposition of the original complex problem into logically complete minimal subproblems while preserving key problem features and reducing reasoning length. We tested SoT across diverse datasets (e.g., GSM8K, MATH) and models (e.g., GPT-4o-mini, Qwen2.5), achieving inference accuracy that matches or surpasses mainstream CoTs standards. Additionally, by aligning the sampling process with algebraic constraints, our approach enhances the scalability of inference time in LLMs, ensuring both transparent reasoning and high performance. Our code will be publicly available at https://github.com/dlMARiA/Syzygy-of-thoughts.

Despite the significant strides made by generative AI in just a few short years, its future progress is constrained by the challenge of building modular and robust systems. This capability has been a cornerstone of past technological revolutions, which relied on combining components to create increasingly sophisticated and reliable systems. Cars, airplanes, computers, and software consist of components-such as engines, wheels, CPUs, and libraries-that can be assembled, debugged, and replaced. A key tool for building such reliable and modular systems is specification: the precise description of the expected behavior, inputs, and outputs of each component. However, the generality of LLMs and the inherent ambiguity of natural language make defining specifications for LLM-based components (e.g., agents) both a challenging and urgent problem. In this paper, we discuss the progress the field has made so far-through advances like structured outputs, process supervision, and test-time compute-and outline several future directions for research to enable the development of modular and reliable LLM-based systems through improved specifications.

We present a cascaded diffusion model based on a part-level implicit 3D representation. Our model achieves state-of-the-art generation quality and also enables part-level shape editing and manipulation without any additional training in conditional setup. Diffusion models have demonstrated impressive capabilities in data generation as well as zero-shot completion and editing via a guided reverse process. Recent research on 3D diffusion models has focused on improving their generation capabilities with various data representations, while the absence of structural information has limited their capability in completion and editing tasks. We thus propose our novel diffusion model using a part-level implicit representation. To effectively learn diffusion with high-dimensional embedding vectors of parts, we propose a cascaded framework, learning diffusion first on a low-dimensional subspace encoding extrinsic parameters of parts and then on the other high-dimensional subspace encoding intrinsic attributes. In the experiments, we demonstrate the outperformance of our method compared with the previous ones both in generation and part-level completion and manipulation tasks.

Compared to the wide array of advanced Monte Carlo methods supported by modern probabilistic programming languages (PPLs), PPL support for variational inference (VI) is less developed: users are typically limited to a predefined selection of variational objectives and gradient estimators, which are implemented monolithically (and without formal correctness arguments) in PPL backends. In this paper, we propose a more modular approach to supporting variational inference in PPLs, based on compositional program transformation. In our approach, variational objectives are expressed as programs, that may employ first-class constructs for computing densities of and expected values under user-defined models and variational families. We then transform these programs systematically into unbiased gradient estimators for optimizing the objectives they define. Our design enables modular reasoning about many interacting concerns, including automatic differentiation, density accumulation, tracing, and the application of unbiased gradient estimation strategies. Additionally, relative to existing support for VI in PPLs, our design increases expressiveness along three axes: (1) it supports an open-ended set of user-defined variational objectives, rather than a fixed menu of options; (2) it supports a combinatorial space of gradient estimation strategies, many not automated by today's PPLs; and (3) it supports a broader class of models and variational families, because it supports constructs for approximate marginalization and normalization (previously introduced only for Monte Carlo inference). We implement our approach in an extension to the Gen probabilistic programming system (genjax.vi, implemented in JAX), and evaluate on several deep generative modeling tasks, showing minimal performance overhead vs. hand-coded implementations and performance competitive with well-established open-source PPLs.

In the field of graphic design, automating the integration of design elements into a cohesive multi-layered artwork not only boosts productivity but also paves the way for the democratization of graphic design. One existing practice is Graphic Layout Generation (GLG), which aims to layout sequential design elements. It has been constrained by the necessity for a predefined correct sequence of layers, thus limiting creative potential and increasing user workload. In this paper, we present Hierarchical Layout Generation (HLG) as a more flexible and pragmatic setup, which creates graphic composition from unordered sets of design elements. To tackle the HLG task, we introduce Graphist, the first layout generation model based on large multimodal models. Graphist efficiently reframes the HLG as a sequence generation problem, utilizing RGB-A images as input, outputs a JSON draft protocol, indicating the coordinates, size, and order of each element. We develop new evaluation metrics for HLG. Graphist outperforms prior arts and establishes a strong baseline for this field. Project homepage: https://github.com/graphic-design-ai/graphist

Text- or image-to-3D generators and 3D scanners can now produce 3D assets with high-quality shapes and textures. These assets typically consist of a single, fused representation, like an implicit neural field, a Gaussian mixture, or a mesh, without any useful structure. However, most applications and creative workflows require assets to be made of several meaningful parts that can be manipulated independently. To address this gap, we introduce PartGen, a novel approach that generates 3D objects composed of meaningful parts starting from text, an image, or an unstructured 3D object. First, given multiple views of a 3D object, generated or rendered, a multi-view diffusion model extracts a set of plausible and view-consistent part segmentations, dividing the object into parts. Then, a second multi-view diffusion model takes each part separately, fills in the occlusions, and uses those completed views for 3D reconstruction by feeding them to a 3D reconstruction network. This completion process considers the context of the entire object to ensure that the parts integrate cohesively. The generative completion model can make up for the information missing due to occlusions; in extreme cases, it can hallucinate entirely invisible parts based on the input 3D asset. We evaluate our method on generated and real 3D assets and show that it outperforms segmentation and part-extraction baselines by a large margin. We also showcase downstream applications such as 3D part editing.

Modular and composable transfer learning is an emerging direction in the field of Parameter Efficient Fine-Tuning, as it enables neural networks to better organize various aspects of knowledge, leading to improved cross-task generalization. In this paper, we introduce a novel approach Customized Polytropon C-Poly that combines task-common skills and task-specific skills, while the skill parameters being highly parameterized using low-rank techniques. Each task is associated with a customizable number of exclusive specialized skills and also benefits from skills shared with peer tasks. A skill assignment matrix is jointly learned. To evaluate our approach, we conducted extensive experiments on the Super-NaturalInstructions and the SuperGLUE benchmarks. Our findings demonstrate that C-Poly outperforms fully-shared, task-specific, and skill-indistinguishable baselines, significantly enhancing the sample efficiency in multi-task learning scenarios.

Computer Aided Design (CAD) is indispensable across various industries. Text-based CAD editing, which automates the modification of CAD models based on textual instructions, holds great potential but remains underexplored. Existing methods primarily focus on design variation generation or text-based CAD generation, either lacking support for text-based control or neglecting existing CAD models as constraints. We introduce CAD-Editor, the first framework for text-based CAD editing. To address the challenge of demanding triplet data with accurate correspondence for training, we propose an automated data synthesis pipeline. This pipeline utilizes design variation models to generate pairs of original and edited CAD models and employs Large Vision-Language Models (LVLMs) to summarize their differences into editing instructions. To tackle the composite nature of text-based CAD editing, we propose a locate-then-infill framework that decomposes the task into two focused sub-tasks: locating regions requiring modification and infilling these regions with appropriate edits. Large Language Models (LLMs) serve as the backbone for both sub-tasks, leveraging their capabilities in natural language understanding and CAD knowledge. Experiments show that CAD-Editor achieves superior performance both quantitatively and qualitatively.

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.

Bayesian optimization (BO) is a powerful approach for optimizing complex and expensive-to-evaluate black-box functions. Its importance is underscored in many applications, notably including hyperparameter tuning, but its efficacy depends on efficiently balancing exploration and exploitation. While there has been substantial progress in BO methods, striking this balance remains a delicate process. In this light, we present LLAMBO, a novel approach that integrates the capabilities of Large Language Models (LLM) within BO. At a high level, we frame the BO problem in natural language, enabling LLMs to iteratively propose and evaluate promising solutions conditioned on historical evaluations. More specifically, we explore how combining contextual understanding, few-shot learning proficiency, and domain knowledge of LLMs can improve model-based BO. Our findings illustrate that LLAMBO is effective at zero-shot warmstarting, and enhances surrogate modeling and candidate sampling, especially in the early stages of search when observations are sparse. Our approach is performed in context and does not require LLM finetuning. Additionally, it is modular by design, allowing individual components to be integrated into existing BO frameworks, or function cohesively as an end-to-end method. We empirically validate LLAMBO's efficacy on the problem of hyperparameter tuning, highlighting strong empirical performance across a range of diverse benchmarks, proprietary, and synthetic tasks.

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly small percentage are thermodynamically stable, which is a key indicator of the materials that can be experimentally realized. Two fundamental tasks in this area are to (a) predict the stable crystal structure of a known composition of elements and (b) propose novel compositions along with their stable structures. We present FlowMM, a pair of generative models that achieve state-of-the-art performance on both tasks while being more efficient and more flexible than competing methods. We generalize Riemannian Flow Matching to suit the symmetries inherent to crystals: translation, rotation, permutation, and periodic boundary conditions. Our framework enables the freedom to choose the flow base distributions, drastically simplifying the problem of learning crystal structures compared with diffusion models. In addition to standard benchmarks, we validate FlowMM's generated structures with quantum chemistry calculations, demonstrating that it is about 3x more efficient, in terms of integration steps, at finding stable materials compared to previous open methods.

Large Language Models (LLMs) have shown great promise in tool-making, yet existing frameworks often struggle to efficiently construct reliable toolsets and are limited to single-task settings. To address these challenges, we propose GATE (Graph-based Adaptive Tool Evolution), an adaptive framework that dynamically constructs and evolves a hierarchical graph of reusable tools across multiple scenarios. We evaluate GATE on open-ended tasks (Minecraft), agent-based tasks (TextCraft, DABench), and code generation tasks (MATH, Date, TabMWP). Our results show that GATE achieves up to 4.3x faster milestone completion in Minecraft compared to the previous SOTA, and provides an average improvement of 9.23% over existing tool-making methods in code generation tasks and 10.03% in agent tasks. GATE demonstrates the power of adaptive evolution, balancing tool quantity, complexity, and functionality while maintaining high efficiency. Code and data are available at https://github.com/ayanami2003/GATE.

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.

Large language models, employed as multiple agents that interact and collaborate with each other, have excelled at solving complex tasks. The agents are programmed with prompts that declare their functionality, along with the topologies that orchestrate interactions across agents. Designing prompts and topologies for multi-agent systems (MAS) is inherently complex. To automate the entire design process, we first conduct an in-depth analysis of the design space aiming to understand the factors behind building effective MAS. We reveal that prompts together with topologies play critical roles in enabling more effective MAS design. Based on the insights, we propose Multi-Agent System Search (MASS), a MAS optimization framework that efficiently exploits the complex MAS design space by interleaving its optimization stages, from local to global, from prompts to topologies, over three stages: 1) block-level (local) prompt optimization; 2) workflow topology optimization; 3) workflow-level (global) prompt optimization, where each stage is conditioned on the iteratively optimized prompts/topologies from former stages. We show that MASS-optimized multi-agent systems outperform a spectrum of existing alternatives by a substantial margin. Based on the MASS-found systems, we finally propose design principles behind building effective multi-agent systems.

Large Language Model (LLM)-based agents have demonstrated strong capabilities across a wide range of tasks, and their application in the medical domain holds particular promise due to the demand for high generalizability and reliance on interdisciplinary knowledge. However, existing medical agent systems often rely on static, manually crafted workflows that lack the flexibility to accommodate diverse diagnostic requirements and adapt to emerging clinical scenarios. Motivated by the success of automated machine learning (AutoML), this paper introduces a novel framework for the automated design of medical agent architectures. Specifically, we define a hierarchical and expressive agent search space that enables dynamic workflow adaptation through structured modifications at the node, structural, and framework levels. Our framework conceptualizes medical agents as graph-based architectures composed of diverse, functional node types and supports iterative self-improvement guided by diagnostic feedback. Experimental results on skin disease diagnosis tasks demonstrate that the proposed method effectively evolves workflow structures and significantly enhances diagnostic accuracy over time. This work represents the first fully automated framework for medical agent architecture design and offers a scalable, adaptable foundation for deploying intelligent agents in real-world clinical environments.

Recent advances in artificial intelligence (AI) have produced highly capable and controllable systems. This creates unprecedented opportunities for structured reasoning as well as collaboration among multiple AI systems and humans. To fully realize this potential, it is essential to develop a principled way of designing and studying such structured interactions. For this purpose, we introduce the conceptual framework of Flows: a systematic approach to modeling complex interactions. Flows are self-contained building blocks of computation, with an isolated state, communicating through a standardized message-based interface. This modular design allows Flows to be recursively composed into arbitrarily nested interactions, with a substantial reduction of complexity. Crucially, any interaction can be implemented using this framework, including prior work on AI--AI and human--AI interactions, prompt engineering schemes, and tool augmentation. We demonstrate the potential of Flows on the task of competitive coding, a challenging task on which even GPT-4 struggles. Our results suggest that structured reasoning and collaboration substantially improve generalization, with AI-only Flows adding +21 and human--AI Flows adding +54 absolute points in terms of solve rate. To support rapid and rigorous research, we introduce the aiFlows library. The library comes with a repository of Flows that can be easily used, extended, and composed into novel, more complex Flows. The aiFlows library is available at https://github.com/epfl-dlab/aiflows. Data and Flows for reproducing our experiments are available at https://github.com/epfl-dlab/cc_flows.

The task of layout-to-image generation involves synthesizing images based on the captions of objects and their spatial positions. Existing methods still struggle in complex layout generation, where common bad cases include object missing, inconsistent lighting, conflicting view angles, etc. To effectively address these issues, we propose a Hierarchical Controllable (HiCo) diffusion model for layout-to-image generation, featuring object seperable conditioning branch structure. Our key insight is to achieve spatial disentanglement through hierarchical modeling of layouts. We use a multi branch structure to represent hierarchy and aggregate them in fusion module. To evaluate the performance of multi-objective controllable layout generation in natural scenes, we introduce the HiCo-7K benchmark, derived from the GRIT-20M dataset and manually cleaned. https://github.com/360CVGroup/HiCo_T2I.

Large Language Models (LLMs) have showcased impressive capabilities in handling straightforward programming tasks. However, their performance tends to falter when confronted with more challenging programming problems. We observe that conventional models often generate solutions as monolithic code blocks, restricting their effectiveness in tackling intricate questions. To overcome this limitation, we present Modular-of-Thought Coder (MoTCoder). We introduce a pioneering framework for MoT instruction tuning, designed to promote the decomposition of tasks into logical sub-tasks and sub-modules. Our investigations reveal that, through the cultivation and utilization of sub-modules, MoTCoder significantly improves both the modularity and correctness of the generated solutions, leading to substantial relative pass@1 improvements of 12.9% on APPS and 9.43% on CodeContests. Our codes are available at https://github.com/dvlab-research/MoTCoder.

We introduce a new generative model that combines latent diffusion with persistent homology to create 3D shapes with high diversity, with a special emphasis on their topological characteristics. Our method involves representing 3D shapes as implicit fields, then employing persistent homology to extract topological features, including Betti numbers and persistence diagrams. The shape generation process consists of two steps. Initially, we employ a transformer-based autoencoding module to embed the implicit representation of each 3D shape into a set of latent vectors. Subsequently, we navigate through the learned latent space via a diffusion model. By strategically incorporating topological features into the diffusion process, our generative module is able to produce a richer variety of 3D shapes with different topological structures. Furthermore, our framework is flexible, supporting generation tasks constrained by a variety of inputs, including sparse and partial point clouds, as well as sketches. By modifying the persistence diagrams, we can alter the topology of the shapes generated from these input modalities.

Personalized generation paradigms empower designers to customize visual intellectual properties with the help of textual descriptions by tuning or adapting pre-trained text-to-image models on a few images. Recent works explore approaches for concurrently customizing both content and detailed visual style appearance. However, these existing approaches often generate images where the content and style are entangled. In this study, we reconsider the customization of content and style concepts from the perspective of parameter space construction. Unlike existing methods that utilize a shared parameter space for content and style, we propose a learning framework that separates the parameter space to facilitate individual learning of content and style, thereby enabling disentangled content and style. To achieve this goal, we introduce "partly learnable projection" (PLP) matrices to separate the original adapters into divided sub-parameter spaces. We propose "break-for-make" customization learning pipeline based on PLP, which is simple yet effective. We break the original adapters into "up projection" and "down projection", train content and style PLPs individually with the guidance of corresponding textual prompts in the separate adapters, and maintain generalization by employing a multi-correspondence projection learning strategy. Based on the adapters broken apart for separate training content and style, we then make the entity parameter space by reconstructing the content and style PLPs matrices, followed by fine-tuning the combined adapter to generate the target object with the desired appearance. Experiments on various styles, including textures, materials, and artistic style, show that our method outperforms state-of-the-art single/multiple concept learning pipelines in terms of content-style-prompt alignment.

Complex hierarchical structures composed of simple nanoscale building blocks form the basis of most biological materials. Here we demonstrate how analogies between seemingly different fields enable the understanding of general principles by which functional properties in hierarchical systems emerge, similar to an analogy learning process. Specifically, natural hierarchical materials like spider silk exhibit properties comparable to classical music in terms of their hierarchical structure and function. As a comparative tool here we apply hierarchical ontology logs (olog) that follow a rigorous mathematical formulation based on category theory to provide an insightful system representation by expressing knowledge in a conceptual map. We explain the process of analogy creation, draw connections at several levels of hierarchy and identify similar patterns that govern the structure of the hierarchical systems silk and music and discuss the impact of the derived analogy for nanotechnology.

Procedural Content Generation (PCG) algorithms enable the automatic generation of complex and diverse artifacts. However, they don't provide high-level control over the generated content and typically require domain expertise. In contrast, text-to-3D methods allow users to specify desired characteristics in natural language, offering a high amount of flexibility and expressivity. But unlike PCG, such approaches cannot guarantee functionality, which is crucial for certain applications like game design. In this paper, we present a method for generating functional 3D artifacts from free-form text prompts in the open-world game Minecraft. Our method, DreamCraft, trains quantized Neural Radiance Fields (NeRFs) to represent artifacts that, when viewed in-game, match given text descriptions. We find that DreamCraft produces more aligned in-game artifacts than a baseline that post-processes the output of an unconstrained NeRF. Thanks to the quantized representation of the environment, functional constraints can be integrated using specialized loss terms. We show how this can be leveraged to generate 3D structures that match a target distribution or obey certain adjacency rules over the block types. DreamCraft inherits a high degree of expressivity and controllability from the NeRF, while still being able to incorporate functional constraints through domain-specific objectives.

The integration of molecule and language has garnered increasing attention in molecular science. Recent advancements in Language Models (LMs) have demonstrated potential for the comprehensive modeling of molecule and language. However, existing works exhibit notable limitations. Most existing works overlook the modeling of 3D information, which is crucial for understanding molecular structures and also functions. While some attempts have been made to leverage external structure encoding modules to inject the 3D molecular information into LMs, there exist obvious difficulties that hinder the integration of molecular structure and language text, such as modality alignment and separate tuning. To bridge this gap, we propose 3D-MolT5, a unified framework designed to model both 1D molecular sequence and 3D molecular structure. The key innovation lies in our methodology for mapping fine-grained 3D substructure representations (based on 3D molecular fingerprints) to a specialized 3D token vocabulary for 3D-MolT5. This 3D structure token vocabulary enables the seamless combination of 1D sequence and 3D structure representations in a tokenized format, allowing 3D-MolT5 to encode molecular sequence (SELFIES), molecular structure, and text sequences within a unified architecture. Alongside, we further introduce 1D and 3D joint pre-training to enhance the model's comprehension of these diverse modalities in a joint representation space and better generalize to various tasks for our foundation model. Through instruction tuning on multiple downstream datasets, our proposed 3D-MolT5 shows superior performance than existing methods in molecular property prediction, molecule captioning, and text-based molecule generation tasks. Our code will be available on GitHub soon.

Visual layout plays a critical role in graphic design fields such as advertising, posters, and web UI design. The recent trend towards content-aware layout generation through generative models has shown promise, yet it often overlooks the semantic intricacies of layout design by treating it as a simple numerical optimization. To bridge this gap, we introduce PosterLlama, a network designed for generating visually and textually coherent layouts by reformatting layout elements into HTML code and leveraging the rich design knowledge embedded within language models. Furthermore, we enhance the robustness of our model with a unique depth-based poster augmentation strategy. This ensures our generated layouts remain semantically rich but also visually appealing, even with limited data. Our extensive evaluations across several benchmarks demonstrate that PosterLlama outperforms existing methods in producing authentic and content-aware layouts. It supports an unparalleled range of conditions, including but not limited to unconditional layout generation, element conditional layout generation, layout completion, among others, serving as a highly versatile user manipulation tool.

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.

Generation of graphs is a major challenge for real-world tasks that require understanding the complex nature of their non-Euclidean structures. Although diffusion models have achieved notable success in graph generation recently, they are ill-suited for modeling the topological properties of graphs since learning to denoise the noisy samples does not explicitly learn the graph structures to be generated. To tackle this limitation, we propose a generative framework that models the topology of graphs by explicitly learning the final graph structures of the diffusion process. Specifically, we design the generative process as a mixture of endpoint-conditioned diffusion processes which is driven toward the predicted graph that results in rapid convergence. We further introduce a simple parameterization of the mixture process and develop an objective for learning the final graph structure, which enables maximum likelihood training. Through extensive experimental validation on general graph and 2D/3D molecule generation tasks, we show that our method outperforms previous generative models, generating graphs with correct topology with both continuous (e.g. 3D coordinates) and discrete (e.g. atom types) features. Our code is available at https://github.com/harryjo97/GruM.

Text-to-image (T2I) generation has seen significant progress with diffusion models, enabling generation of photo-realistic images from text prompts. Despite this progress, existing methods still face challenges in following complex text prompts, especially those requiring compositional and multi-step reasoning. Given such complex instructions, SOTA models often make mistakes in faithfully modeling object attributes, and relationships among them. In this work, we present an alternate paradigm for T2I synthesis, decomposing the task of complex multi-step generation into three steps, (a) Generate: we first generate an image using existing diffusion models (b) Plan: we make use of Multi-Modal LLMs (MLLMs) to identify the mistakes in the generated image expressed in terms of individual objects and their properties, and produce a sequence of corrective steps required in the form of an edit-plan. (c) Edit: we make use of an existing text-guided image editing models to sequentially execute our edit-plan over the generated image to get the desired image which is faithful to the original instruction. Our approach derives its strength from the fact that it is modular in nature, is training free, and can be applied over any combination of image generation and editing models. As an added contribution, we also develop a model capable of compositional editing, which further helps improve the overall accuracy of our proposed approach. Our method flexibly trades inference time compute with performance on compositional text prompts. We perform extensive experimental evaluation across 3 benchmarks and 10 T2I models including DALLE-3 and the latest -- SD-3.5-Large. Our approach not only improves the performance of the SOTA models, by upto 3 points, it also reduces the performance gap between weaker and stronger models. https://dair-iitd.github.io/GraPE/{https://dair-iitd.github.io/GraPE/}

We report a mixture of expert strategy to create fine-tuned large language models using a deep layer-wise token-level approach based on low-rank adaptation (LoRA). Starting with a set of pre-trained LoRA adapters, we propose a gating strategy that uses the hidden states to dynamically mix adapted layers, allowing the resulting X-LoRA model to draw upon different capabilities and create never-before-used deep layer-wise combinations of adaptations are established to solve specific tasks. The design is inspired by the biological principles of universality and diversity, where neural network building blocks are reused in different hierarchical manifestations. Hence, the X-LoRA model can be easily implemented for any existing large language model (LLM) without a need for modifications of the underlying structure. We develop a tailored X-LoRA model that offers scientific capabilities including forward/inverse analysis tasks and enhanced reasoning capability, focused on biomaterial analysis, protein mechanics and design. The impact of this work include access to readily expandable, adaptable and changeable models with strong domain knowledge and the capability to integrate across areas of knowledge. With the X-LoRA model featuring experts in biology, mathematics, reasoning, bio-inspired materials, mechanics and materials, chemistry, and protein mechanics we conduct a series of physics-focused case studies. We examine knowledge recall, protein mechanics forward/inverse tasks, protein design, and adversarial agentic modeling including ontological knowledge graphs. The model is capable not only of making quantitative predictions of nanomechanical properties of proteins, but also reasons over the results and correctly predicts likely mechanisms that explain distinct molecular behaviors.

Identifying reliable synthesis pathways in materials chemistry is a complex task, particularly in polymer science, due to the intricate and often non-unique nomenclature of macromolecules. To address this challenge, we propose an agent system that integrates large language models (LLMs) and knowledge graphs (KGs). By leveraging LLMs' powerful capabilities for extracting and recognizing chemical substance names, and storing the extracted data in a structured knowledge graph, our system fully automates the retrieval of relevant literatures, extraction of reaction data, database querying, construction of retrosynthetic pathway trees, further expansion through the retrieval of additional literature and recommendation of optimal reaction pathways. A novel Multi-branched Reaction Pathway Search (MBRPS) algorithm enables the exploration of all pathways, with a particular focus on multi-branched ones, helping LLMs overcome weak reasoning in multi-branched paths. This work represents the first attempt to develop a fully automated retrosynthesis planning agent tailored specially for macromolecules powered by LLMs. Applied to polyimide synthesis, our new approach constructs a retrosynthetic pathway tree with hundreds of pathways and recommends optimized routes, including both known and novel pathways, demonstrating its effectiveness and potential for broader applications.

We present a novel generative 3D modeling system, coined CraftsMan, which can generate high-fidelity 3D geometries with highly varied shapes, regular mesh topologies, and detailed surfaces, and, notably, allows for refining the geometry in an interactive manner. Despite the significant advancements in 3D generation, existing methods still struggle with lengthy optimization processes, irregular mesh topologies, noisy surfaces, and difficulties in accommodating user edits, consequently impeding their widespread adoption and implementation in 3D modeling software. Our work is inspired by the craftsman, who usually roughs out the holistic figure of the work first and elaborates the surface details subsequently. Specifically, we employ a 3D native diffusion model, which operates on latent space learned from latent set-based 3D representations, to generate coarse geometries with regular mesh topology in seconds. In particular, this process takes as input a text prompt or a reference image and leverages a powerful multi-view (MV) diffusion model to generate multiple views of the coarse geometry, which are fed into our MV-conditioned 3D diffusion model for generating the 3D geometry, significantly improving robustness and generalizability. Following that, a normal-based geometry refiner is used to significantly enhance the surface details. This refinement can be performed automatically, or interactively with user-supplied edits. Extensive experiments demonstrate that our method achieves high efficacy in producing superior-quality 3D assets compared to existing methods. HomePage: https://craftsman3d.github.io/, Code: https://github.com/wyysf-98/CraftsMan

Agentic AI systems represent a new frontier in artificial intelligence, where agents often based on large language models(LLMs) interact with tools, environments, and other agents to accomplish tasks with a degree of autonomy. These systems show promise across a range of domains, but their architectural underpinnings remain immature. This paper conducts a comprehensive review of the types of agents, their modes of interaction with the environment, and the infrastructural and architectural challenges that emerge. We identify a gap in how these systems manage tool orchestration at scale and propose a reusable design abstraction: the "Control Plane as a Tool" pattern. This pattern allows developers to expose a single tool interface to an agent while encapsulating modular tool routing logic behind it. We position this pattern within the broader context of agent design and argue that it addresses several key challenges in scaling, safety, and extensibility.

We report a flexible language-model based deep learning strategy, applied here to solve complex forward and inverse problems in protein modeling, based on an attention neural network that integrates transformer and graph convolutional architectures in a causal multi-headed graph mechanism, to realize a generative pretrained model. The model is applied to predict secondary structure content (per-residue level and overall content), protein solubility, and sequencing tasks. Further trained on inverse tasks, the model is rendered capable of designing proteins with these properties as target features. The model is formulated as a general framework, completely prompt-based, and can be adapted for a variety of downstream tasks. We find that adding additional tasks yields emergent synergies that the model exploits in improving overall performance, beyond what would be possible by training a model on each dataset alone. Case studies are presented to validate the method, yielding protein designs specifically focused on structural proteins, but also exploring the applicability in the design of soluble, antimicrobial biomaterials. While our model is trained to ultimately perform 8 distinct tasks, with available datasets it can be extended to solve additional problems. In a broader sense, this work illustrates a form of multiscale modeling that relates a set of ultimate building blocks (here, byte-level utf8 characters) to complex output. This materiomic scheme captures complex emergent relationships between universal building block and resulting properties via a synergizing learning capacity to express a set of potentialities embedded in the knowledge used in training, via the interplay of universality and diversity.

Recent advances in 3D generation have transitioned from multi-view 2D rendering approaches to 3D-native latent diffusion frameworks that exploit geometric priors in ground truth data. Despite progress, three key limitations persist: (1) Single-latent representations fail to capture complex multi-part geometries, causing detail degradation; (2) Holistic latent coding neglects part independence and interrelationships critical for compositional design; (3) Global conditioning mechanisms lack fine-grained controllability. Inspired by human 3D design workflows, we propose CoPart - a part-aware diffusion framework that decomposes 3D objects into contextual part latents for coherent multi-part generation. This paradigm offers three advantages: i) Reduces encoding complexity through part decomposition; ii) Enables explicit part relationship modeling; iii) Supports part-level conditioning. We further develop a mutual guidance strategy to fine-tune pre-trained diffusion models for joint part latent denoising, ensuring both geometric coherence and foundation model priors. To enable large-scale training, we construct Partverse - a novel 3D part dataset derived from Objaverse through automated mesh segmentation and human-verified annotations. Extensive experiments demonstrate CoPart's superior capabilities in part-level editing, articulated object generation, and scene composition with unprecedented controllability.

Multi-agent frameworks powered by large language models (LLMs) have demonstrated great success in automated planning and task execution. However, the effective adjustment of Agentic workflows during execution has not been well-studied. A effective workflow adjustment is crucial, as in many real-world scenarios, the initial plan must adjust to unforeseen challenges and changing conditions in real-time to ensure the efficient execution of complex tasks. In this paper, we define workflows as an activity-on-vertex (AOV) graphs. We continuously refine the workflow by dynamically adjusting task allocations based on historical performance and previous AOV with LLM agents. To further enhance system performance, we emphasize modularity in workflow design based on measuring parallelism and dependence complexity. Our proposed multi-agent framework achieved efficient sub-task concurrent execution, goal achievement, and error tolerance. Empirical results across different practical tasks demonstrate dramatic improvements in the efficiency of multi-agent frameworks through dynamic workflow updating and modularization.

Diffusion models excel at generating photo-realistic images but come with significant computational costs in both training and sampling. While various techniques address these computational challenges, a less-explored issue is designing an efficient and adaptable network backbone for iterative refinement. Current options like U-Net and Vision Transformer often rely on resource-intensive deep networks and lack the flexibility needed for generating images at variable resolutions or with a smaller network than used in training. This study introduces LEGO bricks, which seamlessly integrate Local-feature Enrichment and Global-content Orchestration. These bricks can be stacked to create a test-time reconfigurable diffusion backbone, allowing selective skipping of bricks to reduce sampling costs and generate higher-resolution images than the training data. LEGO bricks enrich local regions with an MLP and transform them using a Transformer block while maintaining a consistent full-resolution image across all bricks. Experimental results demonstrate that LEGO bricks enhance training efficiency, expedite convergence, and facilitate variable-resolution image generation while maintaining strong generative performance. Moreover, LEGO significantly reduces sampling time compared to other methods, establishing it as a valuable enhancement for diffusion models.

Diffusion models have been recognized for their ability to generate images that are not only visually appealing but also of high artistic quality. As a result, Layout-to-Image (L2I) generation has been proposed to leverage region-specific positions and descriptions to enable more precise and controllable generation. However, previous methods primarily focus on UNet-based models (e.g., SD1.5 and SDXL), and limited effort has explored Multimodal Diffusion Transformers (MM-DiTs), which have demonstrated powerful image generation capabilities. Enabling MM-DiT for layout-to-image generation seems straightforward but is challenging due to the complexity of how layout is introduced, integrated, and balanced among multiple modalities. To this end, we explore various network variants to efficiently incorporate layout guidance into MM-DiT, and ultimately present SiamLayout. To Inherit the advantages of MM-DiT, we use a separate set of network weights to process the layout, treating it as equally important as the image and text modalities. Meanwhile, to alleviate the competition among modalities, we decouple the image-layout interaction into a siamese branch alongside the image-text one and fuse them in the later stage. Moreover, we contribute a large-scale layout dataset, named LayoutSAM, which includes 2.7 million image-text pairs and 10.7 million entities. Each entity is annotated with a bounding box and a detailed description. We further construct the LayoutSAM-Eval benchmark as a comprehensive tool for evaluating the L2I generation quality. Finally, we introduce the Layout Designer, which taps into the potential of large language models in layout planning, transforming them into experts in layout generation and optimization. Our code, model, and dataset will be available at https://creatilayout.github.io.

Recent large-scale generative models learned on big data are capable of synthesizing incredible images yet suffer from limited controllability. This work offers a new generation paradigm that allows flexible control of the output image, such as spatial layout and palette, while maintaining the synthesis quality and model creativity. With compositionality as the core idea, we first decompose an image into representative factors, and then train a diffusion model with all these factors as the conditions to recompose the input. At the inference stage, the rich intermediate representations work as composable elements, leading to a huge design space (i.e., exponentially proportional to the number of decomposed factors) for customizable content creation. It is noteworthy that our approach, which we call Composer, supports various levels of conditions, such as text description as the global information, depth map and sketch as the local guidance, color histogram for low-level details, etc. Besides improving controllability, we confirm that Composer serves as a general framework and facilitates a wide range of classical generative tasks without retraining. Code and models will be made available.

There has been a surge of interest in language model agents that can navigate virtual environments such as the web or desktop. To navigate such environments, agents benefit from information on the various elements (e.g., buttons, text, or images) present. It remains unclear which element attributes have the greatest impact on agent performance, especially in environments that only provide a graphical representation (i.e., pixels). Here we find that the ordering in which elements are presented to the language model is surprisingly impactful--randomizing element ordering in a webpage degrades agent performance comparably to removing all visible text from an agent's state representation. While a webpage provides a hierarchical ordering of elements, there is no such ordering when parsing elements directly from pixels. Moreover, as tasks become more challenging and models more sophisticated, our experiments suggest that the impact of ordering increases. Finding an effective ordering is non-trivial. We investigate the impact of various element ordering methods in web and desktop environments. We find that dimensionality reduction provides a viable ordering for pixel-only environments. We train a UI element detection model to derive elements from pixels and apply our findings to an agent benchmark--OmniACT--where we only have access to pixels. Our method completes more than two times as many tasks on average relative to the previous state-of-the-art.

We present MOFA, an open-source generative AI (GenAI) plus simulation workflow for high-throughput generation of metal-organic frameworks (MOFs) on large-scale high-performance computing (HPC) systems. MOFA addresses key challenges in integrating GPU-accelerated computing for GPU-intensive GenAI tasks, including distributed training and inference, alongside CPU- and GPU-optimized tasks for screening and filtering AI-generated MOFs using molecular dynamics, density functional theory, and Monte Carlo simulations. These heterogeneous tasks are unified within an online learning framework that optimizes the utilization of available CPU and GPU resources across HPC systems. Performance metrics from a 450-node (14,400 AMD Zen 3 CPUs + 1800 NVIDIA A100 GPUs) supercomputer run demonstrate that MOFA achieves high-throughput generation of novel MOF structures, with CO_2 adsorption capacities ranking among the top 10 in the hypothetical MOF (hMOF) dataset. Furthermore, the production of high-quality MOFs exhibits a linear relationship with the number of nodes utilized. The modular architecture of MOFA will facilitate its integration into other scientific applications that dynamically combine GenAI with large-scale simulations.

Leveraging new data sources is a key step in accelerating the pace of materials design and discovery. To complement the strides in synthesis planning driven by historical, experimental, and computed data, we present an automated method for connecting scientific literature to synthesis insights. Starting from natural language text, we apply word embeddings from language models, which are fed into a named entity recognition model, upon which a conditional variational autoencoder is trained to generate syntheses for arbitrary materials. We show the potential of this technique by predicting precursors for two perovskite materials, using only training data published over a decade prior to their first reported syntheses. We demonstrate that the model learns representations of materials corresponding to synthesis-related properties, and that the model's behavior complements existing thermodynamic knowledge. Finally, we apply the model to perform synthesizability screening for proposed novel perovskite compounds.

Creative workflows for generating graphical documents involve complex inter-related tasks, such as aligning elements, choosing appropriate fonts, or employing aesthetically harmonious colors. In this work, we attempt at building a holistic model that can jointly solve many different design tasks. Our model, which we denote by FlexDM, treats vector graphic documents as a set of multi-modal elements, and learns to predict masked fields such as element type, position, styling attributes, image, or text, using a unified architecture. Through the use of explicit multi-task learning and in-domain pre-training, our model can better capture the multi-modal relationships among the different document fields. Experimental results corroborate that our single FlexDM is able to successfully solve a multitude of different design tasks, while achieving performance that is competitive with task-specific and costly baselines.

Web development involves turning UI designs into functional webpages, which can be difficult for both beginners and experienced developers due to the complexity of HTML's hierarchical structures and styles. While Large Language Models (LLMs) have shown promise in generating source code, two major challenges persist in UI-to-HTML code generation: (1) effectively representing HTML's hierarchical structure for LLMs, and (2) bridging the gap between the visual nature of UI designs and the text-based format of HTML code. To tackle these challenges, we introduce Waffle, a new fine-tuning strategy that uses a structure-aware attention mechanism to improve LLMs' understanding of HTML's structure and a contrastive fine-tuning approach to align LLMs' understanding of UI images and HTML code. Models fine-tuned with Waffle show up to 9.00 pp (percentage point) higher HTML match, 0.0982 higher CW-SSIM, 32.99 higher CLIP, and 27.12 pp higher LLEM on our new benchmark WebSight-Test and an existing benchmark Design2Code, outperforming current fine-tuning methods.

Large language models (LLMs) are often augmented with tools to solve complex tasks. By generating code snippets and executing them through task-specific Application Programming Interfaces (APIs), they can offload certain functions to dedicated external modules, such as image encoding and performing calculations. However, most existing approaches to augment LLMs with tools are constrained by general-purpose APIs and lack the flexibility for tailoring them to specific tasks. In this work, we present CRAFT, a general tool creation and retrieval framework for LLMs. It creates toolsets specifically curated for the tasks and equips LLMs with a component that retrieves tools from these sets to enhance their capability to solve complex tasks. For each task, we collect specific code solutions by prompting GPT-4 to solve the training examples. Following a validation step ensuring the correctness, these solutions are abstracted into code snippets to enhance reusability, and deduplicated for higher quality. At inference time, the language model retrieves snippets from the toolsets and then executes them or generates the output conditioning on the retrieved snippets. Our method is designed to be flexible and offers a plug-and-play approach to adapt off-the-shelf LLMs to unseen domains and modalities, without any finetuning. Experiments on vision-language, tabular processing, and mathematical reasoning tasks show that our approach achieves substantial improvements compared to strong baselines. In addition, our in-depth analysis reveals that: (1) consistent performance improvement can be achieved by scaling up the number of tools and the capability of the backbone models; (2) each component of our approach contributes to the performance gains; (3) the created tools are well-structured and reliable with low complexity and atomicity. The code is available at https://github.com/lifan-yuan/CRAFT.

The integration of knowledge extracted from diverse models, whether described by domain experts or generated by machine learning algorithms, has historically been challenged by the absence of a suitable framework for specifying and integrating structures, learning processes, data transformations, and data models or rules. In this work, we extend algebraic specification methods to address these challenges within such a framework. In our work, we tackle the challenging task of developing a comprehensive framework for defining and analyzing deep learning architectures. We believe that previous efforts have fallen short by failing to establish a clear connection between the constraints a model must adhere to and its actual implementation. Our methodology employs graphical structures that resemble Ehresmann's sketches, interpreted within a universe of fuzzy sets. This approach offers a unified theory that elegantly encompasses both deterministic and non-deterministic neural network designs. Furthermore, we highlight how this theory naturally incorporates fundamental concepts from computer science and automata theory. Our extended algebraic specification framework, grounded in graphical structures akin to Ehresmann's sketches, offers a promising solution for integrating knowledge across disparate models and domains. By bridging the gap between domain-specific expertise and machine-generated insights, we pave the way for more comprehensive, collaborative, and effective approaches to knowledge integration and modeling.

We present a learning-based system for rapid mass-scale material synthesis that is useful for novice and expert users alike. The user preferences are learned via Gaussian Process Regression and can be easily sampled for new recommendations. Typically, each recommendation takes 40-60 seconds to render with global illumination, which makes this process impracticable for real-world workflows. Our neural network eliminates this bottleneck by providing high-quality image predictions in real time, after which it is possible to pick the desired materials from a gallery and assign them to a scene in an intuitive manner. Workflow timings against Disney's "principled" shader reveal that our system scales well with the number of sought materials, thus empowering even novice users to generate hundreds of high-quality material models without any expertise in material modeling. Similarly, expert users experience a significant decrease in the total modeling time when populating a scene with materials. Furthermore, our proposed solution also offers controllable recommendations and a novel latent space variant generation step to enable the real-time fine-tuning of materials without requiring any domain expertise.

3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordinates. A key challenge is integrating these modalities of different shapes while maintaining SE(3) equivariance for 3D coordinates. To achieve this, existing approaches typically maintain separate latent spaces for invariant and equivariant modalities, reducing efficiency in both training and sampling. In this work, we propose Unified Variational Auto-Encoder for 3D Molecular Latent Diffusion Modeling (UAE-3D), a multi-modal VAE that compresses 3D molecules into latent sequences from a unified latent space, while maintaining near-zero reconstruction error. This unified latent space eliminates the complexities of handling multi-modality and equivariance when performing latent diffusion modeling. We demonstrate this by employing the Diffusion Transformer--a general-purpose diffusion model without any molecular inductive bias--for latent generation. Extensive experiments on GEOM-Drugs and QM9 datasets demonstrate that our method significantly establishes new benchmarks in both de novo and conditional 3D molecule generation, achieving leading efficiency and quality.

In this work we present Ludwig, a flexible, extensible and easy to use toolbox which allows users to train deep learning models and use them for obtaining predictions without writing code. Ludwig implements a novel approach to deep learning model building based on two main abstractions: data types and declarative configuration files. The data type abstraction allows for easier code and sub-model reuse, and the standardized interfaces imposed by this abstraction allow for encapsulation and make the code easy to extend. Declarative model definition configuration files enable inexperienced users to obtain effective models and increase the productivity of expert users. Alongside these two innovations, Ludwig introduces a general modularized deep learning architecture called Encoder-Combiner-Decoder that can be instantiated to perform a vast amount of machine learning tasks. These innovations make it possible for engineers, scientists from other fields and, in general, a much broader audience to adopt deep learning models for their tasks, concretely helping in its democratization.

This paper demonstrates that language models are strong structure-based protein designers. We present LM-Design, a generic approach to reprogramming sequence-based protein language models (pLMs), that have learned massive sequential evolutionary knowledge from the universe of natural protein sequences, to acquire an immediate capability to design preferable protein sequences for given folds. We conduct a structural surgery on pLMs, where a lightweight structural adapter is implanted into pLMs and endows it with structural awareness. During inference, iterative refinement is performed to effectively optimize the generated protein sequences. Experiments show that LM-Design improves the state-of-the-art results by a large margin, leading to up to 4% to 12% accuracy gains in sequence recovery (e.g., 55.65%/56.63% on CATH 4.2/4.3 single-chain benchmarks, and >60% when designing protein complexes). We provide extensive and in-depth analyses, which verify that LM-Design can (1) indeed leverage both structural and sequential knowledge to accurately handle structurally non-deterministic regions, (2) benefit from scaling data and model size, and (3) generalize to other proteins (e.g., antibodies and de novo proteins)

Triangle meshes are fundamental to 3D applications, enabling efficient modification and rasterization while maintaining compatibility with standard rendering pipelines. However, current automatic mesh generation methods typically rely on intermediate representations that lack the continuous surface quality inherent to meshes. Converting these representations into meshes produces dense, suboptimal outputs. Although recent autoregressive approaches demonstrate promise in directly modeling mesh vertices and faces, they are constrained by the limitation in face count, scalability, and structural fidelity. To address these challenges, we propose Nautilus, a locality-aware autoencoder for artist-like mesh generation that leverages the local properties of manifold meshes to achieve structural fidelity and efficient representation. Our approach introduces a novel tokenization algorithm that preserves face proximity relationships and compresses sequence length through locally shared vertices and edges, enabling the generation of meshes with an unprecedented scale of up to 5,000 faces. Furthermore, we develop a Dual-stream Point Conditioner that provides multi-scale geometric guidance, ensuring global consistency and local structural fidelity by capturing fine-grained geometric features. Extensive experiments demonstrate that Nautilus significantly outperforms state-of-the-art methods in both fidelity and scalability. The project page is at https://nautilusmeshgen.github.io.

We introduce SPAFormer, an innovative model designed to overcome the combinatorial explosion challenge in the 3D Part Assembly (3D-PA) task. This task requires accurate prediction of each part's poses in sequential steps. As the number of parts increases, the possible assembly combinations increase exponentially, leading to a combinatorial explosion that severely hinders the efficacy of 3D-PA. SPAFormer addresses this problem by leveraging weak constraints from assembly sequences, effectively reducing the solution space's complexity. Since the sequence of parts conveys construction rules similar to sentences structured through words, our model explores both parallel and autoregressive generation. We further strengthen SPAFormer through knowledge enhancement strategies that utilize the attributes of parts and their sequence information, enabling it to capture the inherent assembly pattern and relationships among sequentially ordered parts. We also construct a more challenging benchmark named PartNet-Assembly covering 21 varied categories to more comprehensively validate the effectiveness of SPAFormer. Extensive experiments demonstrate the superior generalization capabilities of SPAFormer, particularly with multi-tasking and in scenarios requiring long-horizon assembly. Code is available at https://github.com/xuboshen/SPAFormer.

The advancement of Large Language Models (LLMs) for domain applications in fields such as materials science and engineering depends on the development of fine-tuning strategies that adapt models for specialized, technical capabilities. In this work, we explore the effects of Continued Pretraining (CPT), Supervised Fine-Tuning (SFT), and various preference-based optimization approaches, including Direct Preference Optimization (DPO) and Odds Ratio Preference Optimization (ORPO), on fine-tuned LLM performance. Our analysis shows how these strategies influence model outcomes and reveals that the merging of multiple fine-tuned models can lead to the emergence of capabilities that surpass the individual contributions of the parent models. We find that model merging leads to new functionalities that neither parent model could achieve alone, leading to improved performance in domain-specific assessments. Experiments with different model architectures are presented, including Llama 3.1 8B and Mistral 7B models, where similar behaviors are observed. Exploring whether the results hold also for much smaller models, we use a tiny LLM with 1.7 billion parameters and show that very small LLMs do not necessarily feature emergent capabilities under model merging, suggesting that model scaling may be a key component. In open-ended yet consistent chat conversations between a human and AI models, our assessment reveals detailed insights into how different model variants perform and show that the smallest model achieves a high intelligence score across key criteria including reasoning depth, creativity, clarity, and quantitative precision. Other experiments include the development of image generation prompts based on disparate biological material design concepts, to create new microstructures, architectural concepts, and urban design based on biological materials-inspired construction principles.

The rapid advancement of artificial intelligence, particularly with the development of Large Language Models (LLMs) built on the transformer architecture, has redefined the capabilities of natural language processing. These models now exhibit remarkable performance across various language-related tasks, such as text generation, question answering, translation, and summarization, often rivaling human-like comprehension. More intriguingly, LLMs have demonstrated emergent abilities extending beyond their core functions, showing proficiency in tasks like commonsense reasoning, code generation, and arithmetic. This survey paper explores the foundational components, scaling mechanisms, and architectural strategies that drive these capabilities. Emphasizing models like GPT and LLaMA, we analyze the impact of exponential data and computational growth on LLM performance, while also addressing the trade-offs associated with scaling. We also examine LLM applications across sectors, such as healthcare, finance, education, and law, highlighting their adaptability and potential to solve domain-specific challenges. Central to this work are the questions of how LLMs generalize across diverse tasks, exhibit planning, and reasoning abilities, and whether these emergent abilities can be systematically elicited or enhanced. In particular, we provide some insights into the CoT (Chain of Thought) and PoT (Plan of Thought) abilities within LLMs, focusing on how pre-training data influences their emergence. Additionally, we investigate LLM-modulo frameworks that integrate external systems, allowing LLMs to handle complex, dynamic tasks. By analyzing these factors, this paper aims to foster the ongoing discussion on the capabilities and limits of LLMs, promoting their responsible development and application in novel and increasingly complex environments.

Large language models often struggle with zero-shot generalization, and several modular approaches have been proposed to address this challenge. Yet, we hypothesize that a key limitation remains: the entanglement of general knowledge and task-specific adaptations. To overcome this, we propose a modular framework that disentangles these components by constructing a library of task-specific LoRA modules alongside a general-domain LoRA. By subtracting this general knowledge component from each task-specific module, we obtain residual modules that focus more exclusively on task-relevant information, a method we call general knowledge subtraction (GenKnowSub). Leveraging the refined task-specific modules and the Arrow routing algorithm ostapenko2024towards, we dynamically select and combine modules for new inputs without additional training. Our studies on the Phi-3 model and standard Arrow as baselines reveal that using general knowledge LoRAs derived from diverse languages, including English, French, and German, yields consistent performance gains in both monolingual and cross-lingual settings across a wide set of benchmarks. Further experiments on Phi-2 demonstrate how GenKnowSub generalizes to weaker LLMs. The complete code and data are available at https://github.com/saharsamr/Modular-LLM.

LLMs have demonstrated significant potential in code generation tasks, achieving promising results at the function or statement level across various benchmarks. However, the complexities associated with creating code artifacts like classes, particularly within the context of real-world software repositories, remain underexplored. Prior research treats class-level generation as an isolated task, neglecting the intricate dependencies & interactions that characterize real-world software environments. To address this gap, we introduce RepoClassBench, a comprehensive benchmark designed to rigorously evaluate LLMs in generating complex, class-level code within real-world repositories. RepoClassBench includes "Natural Language to Class generation" tasks across Java, Python & C# from a selection of repositories. We ensure that each class in our dataset not only has cross-file dependencies within the repository but also includes corresponding test cases to verify its functionality. We find that current models struggle with the realistic challenges posed by our benchmark, primarily due to their limited exposure to relevant repository contexts. To address this shortcoming, we introduce Retrieve-Repotools-Reflect (RRR), a novel approach that equips LLMs with static analysis tools to iteratively navigate & reason about repository-level context in an agent-based framework. Our experiments demonstrate that RRR significantly outperforms existing baselines on RepoClassBench, showcasing its effectiveness across programming languages & under various settings. Our findings emphasize the critical need for code-generation benchmarks to incorporate repo-level dependencies to more accurately reflect the complexities of software development. Our work shows the benefits of leveraging specialized tools to enhance LLMs' understanding of repository context. We plan to make our dataset & evaluation harness public.

Deploying language models often requires handling model size vs. performance trade-offs to satisfy downstream latency constraints while preserving the model's usefulness. Model distillation is commonly employed to reduce model size while maintaining acceptable performance. However, distillation can be inefficient since it involves multiple training steps. In this work, we introduce MODULARSTARENCODER, a modular multi-exit encoder with 1B parameters, useful for multiple tasks within the scope of code retrieval. MODULARSTARENCODER is trained with a novel self-distillation mechanism that significantly improves lower-layer representations-allowing different portions of the model to be used while still maintaining a good trade-off in terms of performance. Our architecture focuses on enhancing text-to-code and code-to-code search by systematically capturing syntactic and semantic structures across multiple levels of representation. Specific encoder layers are targeted as exit heads, allowing higher layers to guide earlier layers during training. This self-distillation effect improves intermediate representations, increasing retrieval recall at no extra training cost. In addition to the multi-exit scheme, our approach integrates a repository-level contextual loss that maximally utilizes the training context window, further enhancing the learned representations. We also release a new dataset constructed via code translation, seamlessly expanding traditional text-to-code benchmarks with code-to-code pairs across diverse programming languages. Experimental results highlight the benefits of self-distillation through multi-exit supervision.

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this process. We explore the potential of LLMs to generate viable hypotheses that, once validated, can expedite materials discovery. Collaborating with materials science experts, we curated a novel dataset from recent journal publications, featuring real-world goals, constraints, and methods for designing real-world applications. Using this dataset, we test LLM-based agents that generate hypotheses for achieving given goals under specific constraints. To assess the relevance and quality of these hypotheses, we propose a novel scalable evaluation metric that emulates the process a materials scientist would use to evaluate a hypothesis critically. Our curated dataset, proposed method, and evaluation framework aim to advance future research in accelerating materials discovery and design with LLMs.

The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor manufacturing. To address this need, Meta FAIR presents a family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest training runs to date) by compiling data across multiple chemical domains, e.g. molecules, materials, and catalysts. We develop empirical scaling laws to help understand how to increase model capacity alongside dataset size to achieve the best accuracy. The UMA small and medium models utilize a novel architectural design we refer to as mixture of linear experts that enables increasing model capacity without sacrificing speed. For example, UMA-medium has 1.4B parameters but only ~50M active parameters per atomic structure. We evaluate UMA models on a diverse set of applications across multiple domains and find that, remarkably, a single model without any fine-tuning can perform similarly or better than specialized models. We are releasing the UMA code, weights, and associated data to accelerate computational workflows and enable the community to continue to build increasingly capable AI models.

Modern Electronic Design Automation (EDA) workflows, especially the RTL-to-GDSII flow, require heavily manual scripting and demonstrate a multitude of tool-specific interactions which limits scalability and efficiency. While LLMs introduces strides for automation, existing LLM solutions require expensive fine-tuning and do not contain standardized frameworks for integration and evaluation. We introduce AutoEDA, a framework for EDA automation that leverages paralleled learning through the Model Context Protocol (MCP) specific for standardized and scalable natural language experience across the entire RTL-to-GDSII flow. AutoEDA limits fine-tuning through structured prompt engineering, implements intelligent parameter extraction and task decomposition, and provides an extended CodeBLEU metric to evaluate the quality of TCL scripts. Results from experiments over five previously curated benchmarks show improvements in automation accuracy and efficiency, as well as script quality when compared to existing methods. AutoEDA is released open-sourced to support reproducibility and the EDA community. Available at: https://github.com/AndyLu666/MCP-EDA-Server

Recent code large language models (LLMs) have shown promising performance in generating standalone functions but face limitations in repository-level code generation due to their lack of awareness of repository-level dependencies (e.g., user-defined attributes), resulting in dependency errors such as undefined-variable and no-member errors. In this work, we introduce ToolGen, an approach that integrates autocompletion tools into the code LLM generation process to address these dependencies. ToolGen comprises two main phases: Trigger Insertion and Model Fine-tuning (Offline), and Tool-integrated Code Generation (Online). During the offline phase, ToolGen augments functions within a given code corpus with a special mark token, indicating positions to trigger autocompletion tools. These augmented functions, along with their corresponding docstrings, are then used to fine-tune a selected code LLM. In the online phase, ToolGen iteratively generates functions by predicting tokens step-by-step using the fine-tuned LLM. Whenever a mark token is encountered, ToolGen invokes the autocompletion tool to suggest code completions and selects the most appropriate one. We conduct comprehensive experiments to evaluate ToolGen's effectiveness in repository-level code generation. To facilitate this evaluation, we create a benchmark comprising 680 real-world code repositories and introduce two new repository-level metrics: Dependency Coverage and Static Validity Rate. The results demonstrate that ToolGen significantly improves Dependency Coverage by 15.2% to 45.8% and Static Validity Rate by 10.9% to 42.2% across three distinct code LLMs, while maintaining competitive performance in widely-recognized similarity metrics. Furthermore, our generalizability evaluation confirms ToolGen's consistent performance when applied to diverse code LLMs, including various model architectures and scales.

We introduce Adapters, an open-source library that unifies parameter-efficient and modular transfer learning in large language models. By integrating 10 diverse adapter methods into a unified interface, Adapters offers ease of use and flexible configuration. Our library allows researchers and practitioners to leverage adapter modularity through composition blocks, enabling the design of complex adapter setups. We demonstrate the library's efficacy by evaluating its performance against full fine-tuning on various NLP tasks. Adapters provides a powerful tool for addressing the challenges of conventional fine-tuning paradigms and promoting more efficient and modular transfer learning. The library is available via https://adapterhub.ml/adapters.

While large language models (LLMs) with Chain-of-Thought (CoT) reasoning excel in mathematics and coding, their potential for systematic reasoning in chemistry, a domain demanding rigorous structural analysis for real-world tasks like drug design and reaction engineering, remains untapped. Current benchmarks focus on simple knowledge retrieval, neglecting step-by-step reasoning required for complex tasks such as molecular optimization and reaction prediction. To address this, we introduce ChemCoTBench, a reasoning framework that bridges molecular structure understanding with arithmetic-inspired operations, including addition, deletion, and substitution, to formalize chemical problem-solving into transparent, step-by-step workflows. By treating molecular transformations as modular "chemical operations", the framework enables slow-thinking reasoning, mirroring the logic of mathematical proofs while grounding solutions in real-world chemical constraints. We evaluate models on two high-impact tasks: Molecular Property Optimization and Chemical Reaction Prediction. These tasks mirror real-world challenges while providing structured evaluability. By providing annotated datasets, a reasoning taxonomy, and baseline evaluations, ChemCoTBench bridges the gap between abstract reasoning methods and practical chemical discovery, establishing a foundation for advancing LLMs as tools for AI-driven scientific innovation.

We present Text2Tex, a novel method for generating high-quality textures for 3D meshes from the given text prompts. Our method incorporates inpainting into a pre-trained depth-aware image diffusion model to progressively synthesize high resolution partial textures from multiple viewpoints. To avoid accumulating inconsistent and stretched artifacts across views, we dynamically segment the rendered view into a generation mask, which represents the generation status of each visible texel. This partitioned view representation guides the depth-aware inpainting model to generate and update partial textures for the corresponding regions. Furthermore, we propose an automatic view sequence generation scheme to determine the next best view for updating the partial texture. Extensive experiments demonstrate that our method significantly outperforms the existing text-driven approaches and GAN-based methods.

Generative models trained at scale can now produce text, video, and more recently, scientific data such as crystal structures. In applications of generative approaches to materials science, and in particular to crystal structures, the guidance from the domain expert in the form of high-level instructions can be essential for an automated system to output candidate crystals that are viable for downstream research. In this work, we formulate end-to-end language-to-structure generation as a multi-objective optimization problem, and propose Generative Hierarchical Materials Search (GenMS) for controllable generation of crystal structures. GenMS consists of (1) a language model that takes high-level natural language as input and generates intermediate textual information about a crystal (e.g., chemical formulae), and (2) a diffusion model that takes intermediate information as input and generates low-level continuous value crystal structures. GenMS additionally uses a graph neural network to predict properties (e.g., formation energy) from the generated crystal structures. During inference, GenMS leverages all three components to conduct a forward tree search over the space of possible structures. Experiments show that GenMS outperforms other alternatives of directly using language models to generate structures both in satisfying user request and in generating low-energy structures. We confirm that GenMS is able to generate common crystal structures such as double perovskites, or spinels, solely from natural language input, and hence can form the foundation for more complex structure generation in near future.

The recent popularity of text-to-image diffusion models (DM) can largely be attributed to the intuitive interface they provide to users. The intended generation can be expressed in natural language, with the model producing faithful interpretations of text prompts. However, expressing complex or nuanced ideas in text alone can be difficult. To ease image generation, we propose MultiFusion that allows one to express complex and nuanced concepts with arbitrarily interleaved inputs of multiple modalities and languages. MutliFusion leverages pre-trained models and aligns them for integration into a cohesive system, thereby avoiding the need for extensive training from scratch. Our experimental results demonstrate the efficient transfer of capabilities from individual modules to the downstream model. Specifically, the fusion of all independent components allows the image generation module to utilize multilingual, interleaved multimodal inputs despite being trained solely on monomodal data in a single language.

The field of natural language processing (NLP) has witnessed significant progress in recent years, with a notable focus on improving large language models' (LLM) performance through innovative prompting techniques. Among these, prompt engineering coupled with structures has emerged as a promising paradigm, with designs such as Chain-of-Thought, Tree of Thoughts, or Graph of Thoughts, in which the overall LLM reasoning is guided by a structure such as a graph. As illustrated with numerous examples, this paradigm significantly enhances the LLM's capability to solve numerous tasks, ranging from logical or mathematical reasoning to planning or creative writing. To facilitate the understanding of this growing field and pave the way for future developments, we devise a general blueprint for effective and efficient LLM reasoning schemes. For this, we conduct an in-depth analysis of the prompt execution pipeline, clarifying and clearly defining different concepts. We then build the first taxonomy of structure-enhanced LLM reasoning schemes. We focus on identifying fundamental classes of harnessed structures, and we analyze the representations of these structures, algorithms executed with these structures, and many others. We refer to these structures as reasoning topologies, because their representation becomes to a degree spatial, as they are contained within the LLM context. Our study compares existing prompting schemes using the proposed taxonomy, discussing how certain design choices lead to different patterns in performance and cost. We also outline theoretical underpinnings, relationships between prompting and others parts of the LLM ecosystem such as knowledge bases, and the associated research challenges. Our work will help to advance future prompt engineering techniques.

Recently, how to achieve precise image editing has attracted increasing attention, especially given the remarkable success of text-to-image generation models. To unify various spatial-aware image editing abilities into one framework, we adopt the concept of layers from the design domain to manipulate objects flexibly with various operations. The key insight is to transform the spatial-aware image editing task into a combination of two sub-tasks: multi-layered latent decomposition and multi-layered latent fusion. First, we segment the latent representations of the source images into multiple layers, which include several object layers and one incomplete background layer that necessitates reliable inpainting. To avoid extra tuning, we further explore the inner inpainting ability within the self-attention mechanism. We introduce a key-masking self-attention scheme that can propagate the surrounding context information into the masked region while mitigating its impact on the regions outside the mask. Second, we propose an instruction-guided latent fusion that pastes the multi-layered latent representations onto a canvas latent. We also introduce an artifact suppression scheme in the latent space to enhance the inpainting quality. Due to the inherent modular advantages of such multi-layered representations, we can achieve accurate image editing, and we demonstrate that our approach consistently surpasses the latest spatial editing methods, including Self-Guidance and DiffEditor. Last, we show that our approach is a unified framework that supports various accurate image editing tasks on more than six different editing tasks.

Large language models can solve tasks that were not present in the training set. This capability is believed to be due to in-context learning and skill composition. In this work, we study the emergence of in-context learning and skill composition in a collection of modular arithmetic tasks. Specifically, we consider a finite collection of linear modular functions z = a , x + b , y ;mod; p labeled by the vector (a, b) in Z_p^2. We use some of these tasks for pre-training and the rest for out-of-distribution testing. We empirically show that a GPT-style transformer exhibits a transition from in-distribution to out-of-distribution generalization as the number of pre-training tasks increases. We find that the smallest model capable of out-of-distribution generalization requires two transformer blocks, while for deeper models, the out-of-distribution generalization phase is transient, necessitating early stopping. Finally, we perform an interpretability study of the pre-trained models, revealing the highly structured representations in both phases; and discuss the learnt algorithm.

Scaling automated formal verification to real-world projects requires resolving cross-module dependencies and global contexts, which are challenges overlooked by existing function-centric methods. We introduce RagVerus, a framework that synergizes retrieval-augmented generation with context-aware prompting to automate proof synthesis for multi-module repositories, achieving a 27% relative improvement on our novel RepoVBench benchmark -- the first repository-level dataset for Verus with 383 proof completion tasks. RagVerus triples proof pass rates on existing benchmarks under constrained language model budgets, demonstrating a scalable and sample-efficient verification.

We present MOSAIC, a modular architecture for home robots to perform complex collaborative tasks, such as cooking with everyday users. MOSAIC tightly collaborates with humans, interacts with users using natural language, coordinates multiple robots, and manages an open vocabulary of everyday objects. At its core, MOSAIC employs modularity: it leverages multiple large-scale pre-trained models for general tasks like language and image recognition, while using streamlined modules designed for task-specific control. We extensively evaluate MOSAIC on 60 end-to-end trials where two robots collaborate with a human user to cook a combination of 6 recipes. We also extensively test individual modules with 180 episodes of visuomotor picking, 60 episodes of human motion forecasting, and 46 online user evaluations of the task planner. We show that MOSAIC is able to efficiently collaborate with humans by running the overall system end-to-end with a real human user, completing 68.3% (41/60) collaborative cooking trials of 6 different recipes with a subtask completion rate of 91.6%. Finally, we discuss the limitations of the current system and exciting open challenges in this domain. The project's website is at https://portal-cornell.github.io/MOSAIC/

Despite the power of Large Language Models (LLMs) like GPT-4, they still struggle with tasks that require generating complex, structured outputs. In this study, we assess the capability of Current LLMs in generating complex structured data and propose a structure-aware fine-tuning approach as a solution to improve this ability. To perform a comprehensive evaluation, we propose Struc-Bench, include five representative LLMs (i.e., GPT-NeoX 20B, GPT-3.5, GPT-4, and Vicuna) and evaluate them on our carefully constructed datasets spanning raw text, HTML, and LaTeX tables. Based on our analysis of current model performance, we identify specific common formatting errors and areas of potential improvement. To address complex formatting requirements, we utilize FormatCoT (Chain-of-Thought) to generate format instructions from target outputs. Our experiments show that our structure-aware fine-tuning method, when applied to LLaMA-7B, significantly improves adherence to natural language constraints, outperforming other evaluated LLMs. Based on these results, we present an ability map of model capabilities from six dimensions (i.e., coverage, formatting, reasoning, comprehension, pragmatics, and hallucination). This map highlights the weaknesses of LLMs in handling complex structured outputs and suggests promising directions for future work. Our code and models can be found at https://github.com/gersteinlab/Struc-Bench.

A story premise succinctly defines a story's main idea, foundation, and trajectory. It serves as the initial trigger in automatic story generation. Existing sources of story premises are limited by a lack of diversity, uneven quality, and high costs that make them difficult to scale. In response, we introduce Modular Story Premise Synthesis (MoPS) which breaks down story premises into modules like background and persona for automated design and generation. MoPS consists of three phases: (1) Precollect a consistent set of candidates for each module to form a nested dictionary. (2) Extract a key path from the nested dictionary as the premise design. (3) Instruct an LLM to integrate the design into a coherent premise sentence. Thorough evaluations demonstrate that our synthesized premises excel in diversity, fascination, completeness, and originality compared to those induced from large language models and captured from public story datasets. Similarly, the extended novels and scripts generated from our premises also exhibit higher quality. In supplementary materials, we provide the MoPS code suite, along with 7.6k generated premises and 1k extended stories. Code: https://github.com/GAIR-NLP/MoPS.

For an artist or a graphic designer, the spatial layout of a scene is a critical design choice. However, existing text-to-image diffusion models provide limited support for incorporating spatial information. This paper introduces Composite Diffusion as a means for artists to generate high-quality images by composing from the sub-scenes. The artists can specify the arrangement of these sub-scenes through a flexible free-form segment layout. They can describe the content of each sub-scene primarily using natural text and additionally by utilizing reference images or control inputs such as line art, scribbles, human pose, canny edges, and more. We provide a comprehensive and modular method for Composite Diffusion that enables alternative ways of generating, composing, and harmonizing sub-scenes. Further, we wish to evaluate the composite image for effectiveness in both image quality and achieving the artist's intent. We argue that existing image quality metrics lack a holistic evaluation of image composites. To address this, we propose novel quality criteria especially relevant to composite generation. We believe that our approach provides an intuitive method of art creation. Through extensive user surveys, quantitative and qualitative analysis, we show how it achieves greater spatial, semantic, and creative control over image generation. In addition, our methods do not need to retrain or modify the architecture of the base diffusion models and can work in a plug-and-play manner with the fine-tuned models.

Despite recent advancements, most computational methods for molecule optimization are constrained to single- or double-property optimization tasks and suffer from poor scalability and generalizability to novel optimization tasks. Meanwhile, Large Language Models (LLMs) demonstrate remarkable out-of-domain generalizability to novel tasks. To demonstrate LLMs' potential for molecule optimization, we introduce MoMUInstruct, the first high-quality instruction-tuning dataset specifically focused on complex multi-property molecule optimization tasks. Leveraging MoMUInstruct, we develop GeLLM^3Os, a series of instruction-tuned LLMs for molecule optimization. Extensive evaluations across 5 in-domain and 5 out-of-domain tasks demonstrate that GeLLM^3Os consistently outperform state-of-the-art baselines. GeLLM^3Os also exhibit outstanding zero-shot generalization to unseen tasks, significantly outperforming powerful closed-source LLMs. Such strong generalizability demonstrates the tremendous potential of GeLLM^3Os as foundational models for molecule optimization, thereby tackling novel optimization tasks without resource-intensive retraining. MoMUInstruct, models, and code are accessible through https://github.com/ninglab/GeLLMO.

We introduce MMBench-GUI, a hierarchical benchmark for evaluating GUI automation agents across Windows, macOS, Linux, iOS, Android, and Web platforms. It comprises four levels: GUI Content Understanding, Element Grounding, Task Automation, and Task Collaboration, covering essential skills for GUI agents. In addition, we propose a novel Efficiency-Quality Area (EQA) metric to assess GUI agent execution efficiency in online automation scenarios. Through MMBench-GUI, we identify accurate visual grounding as a critical determinant of overall task success, emphasizing the substantial benefits of modular frameworks that integrate specialized grounding modules. Furthermore, to achieve reliable GUI automation, an agent requires strong task planning and cross-platform generalization abilities, with long-context memory, a broad action space, and long-term reasoning playing a critical role. More important, task efficiency remains a critically underexplored dimension, and all models suffer from substantial inefficiencies, with excessive redundant steps even when tasks are ultimately completed. The integration of precise localization, effective planning, and early stopping strategies is indispensable to enable truly efficient and scalable GUI automation. Our benchmark code, evaluation data, and running environment will be publicly available at https://github.com/open-compass/MMBench-GUI.

We introduce and train distributed neural architectures (DNA) in vision and language domains. DNAs are initialized with a proto-architecture that consists of (transformer, MLP, attention, etc.) modules and routers. Any token (or patch) can traverse any series of modules in any order. DNAs are a natural generalization of the sparse methods such as Mixture-of-Experts, Mixture-of-Depths, parameter sharing, etc. Computation and communication patterns of DNA modules are learnt end-to-end during training and depend on the content and context of each token (or patch). These patterns can be shaped by further requirements added to the optimization objective such as compute/memory efficiency or load balancing. We empirically show that (i) trained DNAs are competitive with the dense baselines in both domains and (ii) compute efficiency/parameter sharing can be learnt from data. Next, we analyze the emergent connectivity and computation patterns in the trained DNAs. We find that the paths that tokens take through the models are themselves distributed according to a power-law. We show that some paths (or, equivalently, groups of modules) show emergent specialization. Finally, we demonstrate that models learn to allocate compute and active parameters in an interpretable way.

The public model zoo containing enormous powerful pretrained model families (e.g., ResNet/DeiT) has reached an unprecedented scope than ever, which significantly contributes to the success of deep learning. As each model family consists of pretrained models with diverse scales (e.g., DeiT-Ti/S/B), it naturally arises a fundamental question of how to efficiently assemble these readily available models in a family for dynamic accuracy-efficiency trade-offs at runtime. To this end, we present Stitchable Neural Networks (SN-Net), a novel scalable and efficient framework for model deployment. It cheaply produces numerous networks with different complexity and performance trade-offs given a family of pretrained neural networks, which we call anchors. Specifically, SN-Net splits the anchors across the blocks/layers and then stitches them together with simple stitching layers to map the activations from one anchor to another. With only a few epochs of training, SN-Net effectively interpolates between the performance of anchors with varying scales. At runtime, SN-Net can instantly adapt to dynamic resource constraints by switching the stitching positions. Extensive experiments on ImageNet classification demonstrate that SN-Net can obtain on-par or even better performance than many individually trained networks while supporting diverse deployment scenarios. For example, by stitching Swin Transformers, we challenge hundreds of models in Timm model zoo with a single network. We believe this new elastic model framework can serve as a strong baseline for further research in wider communities.