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IAMJB
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Workshop/Deep_Inverse
https://openreview.net/forum?id=4YA8NFJK1J
poster
Transformers Can Learn To Solve Linear-Inverse Problems In-Context
[ "Kabir Ahuja", "Madhur Panwar", "Navin Goyal" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/Deep_Inverse
https://openreview.net/forum?id=2rl2uyLOC6
poster
Modeling GAN Latent Dynamics using Neural ODEs
[ "Weihao Xia", "Yujiu Yang", "Jing-Hao Xue" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/Deep_Inverse
https://openreview.net/forum?id=28zXoRIcZd
poster
Refined Tensorial Radiance Field: Harnessing Coordinate-Based Networks for Novel View Synthesis from Sparse Inputs
[ "Mingyu Kim", "Kim Jun-Seong", "Se-Young Yun", "Jin-Hwa Kim" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=zkPxoyPeva
poster
Gradient Estimation For Exactly-k Constraints
[ "Ruoyan Li", "Dipti Ranjan Sahu", "Guy Van den Broeck", "Zhe Zeng" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=zXhQnoaRQW
poster
Learning Expert-Interpretable Programs for Myocardial Infarction Localization
[ "Joshua Alan Flashner", "Jennifer J. Sun", "David Ouyang", "Yisong Yue" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=yhaIv0MN5m
poster
2303.13056
Predicting the Initial Conditions of the Universe using a Deterministic Neural Network
[ "Vaibhav Jindal", "Albert Liang", "Aarti Singh", "Shirley Ho", "Drew Jamieson" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=yLydB04RxR
oral
2312.09004
Holistic chemical evaluation reveals pitfalls in reaction prediction models
[ "Victor Sabanza Gil", "Andres M Bran", "Malte Franke", "Rémi Schlama", "Jeremy S. Luterbacher", "Philippe Schwaller" ]
[ "https://github.com/schwallergroup/choriso" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=yGVChrbJ4E
poster
Towards LLMs as Operational Copilots for Fusion Reactors
[ "Viraj Mehta", "Joseph Abbate", "Allen Wang", "Andrew Rothstein", "Ian Char", "Jeff Schneider", "Egemen Kolemen", "Cristina Rea", "Darren Garnier" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=xyfd9svlDH
poster
On Modelability and Generalizability: Are Machine Learning Models for Drug Synergy Exploiting Artefacts and Biases in Available Data?
[ "Arushi GK Majha", "Andreas Bender", "Ian Stott" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=xww53DuKJO
poster
2311.10100
LenSiam: Self-Supervised Learning on Strong Gravitational Lens Images
[ "Po-Wen Chang", "Kuan-Wei Huang", "Joshua Fagin", "James Hung-Hsu Chan", "Joshua Yao-Yu Lin" ]
[ "https://github.com/kuanweih/lensiam" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=xvCxvmrSJg
poster
2311.08460
Surrogate Modeling for Computationally Expensive Simulations of Supernovae in High-Resolution Galaxy Simulations
[ "Keiya Hirashima", "Kana Moriwaki", "Michiko S. Fujii", "Yutaka Hirai", "Takayuki R. Saitoh", "Junichiro Makino", "Shirley Ho" ]
https://huggingface.co/papers/2311.08460
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=xiNRyrBAjt
poster
Seismic hazard analysis with a Factorized Fourier Neural Operator (F-FNO) surrogate model enhanced by transfer learning
[ "Fanny Lehmann", "Filippo Gatti", "Michaël Bertin", "Didier Clouteau" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=xZqEdxTqd2
oral
2401.09323
BENO: Boundary-embedded Neural Operators for Elliptic PDEs
[ "Haixin Wang", "Jiaxin LI", "Anubhav Dwivedi", "Kentaro Hara", "Tailin Wu" ]
https://huggingface.co/papers/2401.09323
[ "https://github.com/ai4science-westlakeu/beno" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=xYbECDx0JF
poster
2309.17368
Machine Learning for Practical Quantum Error Mitigation
[ "Haoran Liao", "Derek S. Wang", "Iskandar Sitdikov", "Ciro Salcedo", "Alireza Seif", "Zlatko K. Minev" ]
[ "https://github.com/qiskit-community/blackwater" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=xW5JQo6TXO
poster
Distilling human decision-making dynamics: a comparative analysis of low-dimensional architectures
[ "Hua-Dong Xiong", "Li Ji-An", "Marcelo G Mattar", "Robert C. Wilson" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=xTXmEKbprI
poster
Genomic language model predicts protein co-regulation and function
[ "Yunha Hwang", "Andre Cornman", "Elizabeth Kellogg", "Sergey Ovchinnikov", "Peter Girguis" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=xRqAvRNUmq
poster
2310.02823
Learning to Scale Logits for Temperature-Conditional GFlowNets
[ "Minsu Kim", "Joohwan Ko", "Dinghuai Zhang", "Ling Pan", "Taeyoung Yun", "Woo Chang Kim", "Jinkyoo Park", "Yoshua Bengio" ]
[ "https://github.com/dbsxodud-11/logit-gfn" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=xJFITn0hRx
poster
2205.13748
Auto-PINN: Understanding and Optimizing Physics-Informed Neural Architecture
[ "Yicheng Wang", "Xiaotian Han", "Chia-Yuan Chang", "Daochen Zha", "Ulisses Braga-Neto", "Xia Hu" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=wdGIL6lx3l
poster
Augmenting large language models with chemistry tools
[ "Andres M Bran", "Sam Cox", "Oliver Schilter", "Carlo Baldassari", "Andrew White", "Philippe Schwaller" ]
[ "https://github.com/ur-whitelab/chemcrow-runs" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=wUCulO2kKX
poster
Scalable Particle Generation for Granular Shape Study
[ "Yifeng Zhao", "Jinxin Liu", "Xiangbo Gao", "Sergio Torres", "Stan Z. Li" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=wEhqPfs22C
poster
AdsGT: Graph Transformer for Predicting Global Minimum Adsorption Energy
[ "Junwu Chen", "Xu Huang", "Cheng Hua", "Yulian He", "Philippe Schwaller" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=w90SAEcUP7
poster
Generation of 3D Realistic Soil Particles with Metaball Descriptor
[ "Yifeng Zhao", "Jinxin Liu", "xiangbo gao", "Pei Zhang", "Stan Z. Li", "Sergio Andres Galindo Torres" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=vhEUYsNrGa
poster
2310.18852
AI for Open Science: A Multi-Agent Perspective for Ethically Translating Data to Knowledge
[ "Chase Yakaboski", "Gregory Hyde", "Clement Nyanhongo", "Eugene Santos" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=vYixJUwAD4
poster
2311.16295
Testing Assumptions Underlying a Unified Theory for the Origin of Grid Cells
[ "Rylan Schaeffer", "Mikail Khona", "Adrian Bertagnoli", "Sanmi Koyejo", "Ila R Fiete" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=v6aJLdXsZx
poster
2306.07968
arXiVeri: Automatic table verification with GPT
[ "Gyungin Shin", "Weidi Xie", "Samuel Albanie" ]
https://huggingface.co/papers/2306.07968
[ "https://github.com/caml-lab/research/tree/main/arxiveri" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=uWx1utwxxw
poster
2311.17283
Lineax: unified linear solves and linear least-squares in JAX and Equinox
[ "Jason Michael Rader", "Terry Lyons", "Patrick Kidger" ]
[ "https://github.com/google/lineax" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=uQnSomfo0L
poster
2308.10364
SE(3) Equivariant Augmented Coupling Flows
[ "Laurence Illing Midgley", "Vincent Stimper", "Javier Antoran", "Emile Mathieu", "Bernhard Schölkopf", "José Miguel Hernández-Lobato" ]
[ "https://github.com/lollcat/se3-augmented-coupling-flows" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=uBQrcgtYwK
poster
2310.09468
Randomized Benchmarking of Local Zeroth-Order Optimizers for Variational Quantum Systems
[ "Lucas Tecot", "Cho-Jui Hsieh" ]
[ "https://github.com/ltecot/rand_bench_opt_quantum" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=tuXhnv6pgo
poster
Using the Transformer Model for Physical Simulation: An application on Transient Thermal Analysis for 3D Printing Process Simulation
[ "Qian Chen", "Luyang Kong", "Florian Dugast", "Albert To" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=ttQuA69lML
poster
2310.04017
PGraphDTA: Improving Drug Target Interaction Prediction using Protein Language Models and Contact Maps
[ "Rakesh Bal", "Yijia Xiao", "Wei Wang" ]
[ "https://github.com/yijia-xiao/pgraphdta" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=szafjMzvWH
poster
2310.07671
Discovery of Novel Reticular Materials for Carbon Dioxide Capture using GFlowNets
[ "Flaviu Cipcigan", "Jonathan Booth", "Rodrigo Neumann Barros Ferreira", "Carine Ribeiro Dos Santos", "Mathias B Steiner" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=sdmFiPijqC
poster
Extracting Nonlinear Symmetries From Trained Neural Networks on Dynamics Data
[ "Yoh-ichi Mototake" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=sXRpvW3cRR
oral
Modelling single-cell RNA-seq trajectories on a flat statistical manifold
[ "Alessandro Palma", "Sergei Rybakov", "Leon Hetzel", "Fabian J Theis" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=s0UNtuuqU5
poster
2406.16853
GeoMFormer: A General Architecture for Geometric Molecular Representation Learning
[ "Tianlang Chen", "Shengjie Luo", "Di He", "Shuxin Zheng", "Tie-Yan Liu", "Liwei Wang" ]
[ "https://github.com/c-tl/geomformer" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=ros8ISUn7Y
poster
Scalable Deep Potentials as Implicit Hierarchical Semi-Separable Operators
[ "Michael Poli", "Stefano Massaroli", "Christopher Re", "Stefano Ermon" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=rdgB5BqWCw
poster
Predictive Uncertainty Quantification for Graph Neural Network Driven Relaxed Energy Calculations
[ "Joseph Musielewicz", "Janice Lan", "Matt Uyttendaele" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=r3fzEWnaY4
poster
2312.00396
GFN-SR: Symbolic Regression with Generative Flow Networks
[ "Sida Li", "Ioana Marinescu", "Sebastian Musslick" ]
https://huggingface.co/papers/2312.00396
[ "https://github.com/listar2000/gfn-sr" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=r2UZipqx8F
poster
2306.03109
Machine Learning Force Fields with Data Cost Aware Training
[ "Alexander Bukharin", "Tianyi Liu", "Shengjie Wang", "Simiao Zuo", "Weihao Gao", "Wen Yan", "Tuo Zhao" ]
https://huggingface.co/papers/2306.03109
[ "https://github.com/abukharin3/asteroid" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=qFIs4hYZaZ
poster
2310.13756
Learning Interatomic Potentials at Multiple Scales
[ "Xiang Fu", "Albert Musaelian", "Anders Johansson", "Tommi Jaakkola", "Boris Kozinsky" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=pwYCCq4xAf
poster
DynamicsDiffusion: Generating and Rare Event Sampling of Molecular Dynamic Trajectories Using Diffusion Models
[ "Magnus Petersen", "Gemma Roig", "Roberto Covino" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=peoYe7ErPt
poster
2312.12737
FSscore: A Machine Learning-based Synthetic Feasibility Score Leveraging Human Expertise
[ "Rebecca Manuela Neeser", "Bruno Correia", "Philippe Schwaller" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=pO9lPxF8YA
poster
Bi-level Graphs for Cellular Pattern Discovery
[ "Zhenzhen Wang", "Aleksander S. Popel", "Jeremias Sulam" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=oRP132De46
poster
2310.09270
Retro-fallback: retrosynthetic planning in an uncertain world
[ "Austin Tripp", "Krzysztof Maziarz", "Sarah Lewis", "Marwin Segler", "José Miguel Hernández-Lobato" ]
[ "https://github.com/austint/retro-fallback-iclr24" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=oIMhS5n0Qz
poster
A Framework for Toxic PFAS Replacement based on GFlowNet and Chemical Foundation Model
[ "Eduardo Soares", "Flaviu Cipcigan", "Dmitry Zubarev", "Emilio Vital Brazil" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=mn3wfSnWYG
poster
Fast and Scalable Inference of Dynamical Systems via Integral Matching
[ "Baptiste T Rossi", "Dimitris Bertsimas" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=maH0RApBap
poster
2310.10732
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design
[ "Xiang Fu", "Tian Xie", "Andrew Scott Rosen", "Tommi Jaakkola", "Jake Allen Smith" ]
https://huggingface.co/papers/2310.10732
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=mUQrw0rIZN
poster
Rapid Prediction of Two-Dimensional Airflow in an Operating Room using Scientific Machine Learning
[ "Gary Lynn Collins", "Alexander New", "Ryan A. Darragh", "Brian E. Damit", "Christopher D. Stiles" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=mJQHG9dGKe
poster
2311.05256
Latent Task-Specific Graph Network Simulators
[ "Philipp Dahlinger", "Niklas Freymuth", "Tai Hoang", "Michael Volpp", "Gerhard Neumann" ]
[ "https://github.com/philippdahlinger/ltsgns_ai4science" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=mISayy7DPI
poster
Citation-Similarity Relationships in Astrophysics Literature
[ "Nathaniel Imel", "Zachary Hafen" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=kZQ0iFqhEQ
poster
Electron-Derived Molecular Representation Learning for Real-World Molecular Physics
[ "Gyoung S. Na", "Chanyoung Park" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=kSqEwvApQy
poster
Coupling Semi-supervised Learning with Reinforcement Learning for Better Decision Making — An application to Cryo-EM Data Collection
[ "Ziping Xu", "Quanfu Fan", "Yilai Li", "Emma Rose Lee", "John Maxwell Cohn", "Ambuj Tewari", "Seychelle M Vos", "Michael Cianfrocco" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=kRKuJK7g4r
poster
2309.13957
Beam Enumeration: Probabilistic Explainability For Sample Efficient Self-conditioned Molecular Design
[ "Jeff Guo", "Philippe Schwaller" ]
https://huggingface.co/papers/2309.13957
[ "https://github.com/schwallergroup/augmented_memory" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=kQyP5u5ccw
poster
2310.04610
DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies
[ "Shuaiwen Leon Song", "Bonnie Kruft", "Minjia Zhang", "Conglong Li", "Shiyang Chen", "Chengming Zhang", "Masahiro Tanaka", "Xiaoxia Wu", "Mohammed AlQuraishi", "Gustaf Ahdritz", "Christina Floristean", "Rick L. Stevens", "Venkatram Vishwanath", "Arvind Ramanathan", "Sam Foreman", "Kyle Hippe", "Prasanna Balaprakash", "Yuxiong He" ]
https://huggingface.co/papers/2310.04610
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=kOhETZ7SXP
poster
2311.00087
Seeking Truth and Beauty in Flavor Physics with Machine Learning
[ "Konstantin T. Matchev", "Katia Matcheva", "Pierre Ramond", "Sarunas Verner" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=kFiMXnLH9x
poster
2310.00115
Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks
[ "Yanqiao Zhu", "Jeehyun Hwang", "Keir Adams", "Zhen Liu", "Bozhao Nan", "Brock Stenfors", "Yuanqi Du", "Jatin Chauhan", "Olaf Wiest", "Olexandr Isayev", "Connor Coley", "Yizhou Sun", "Wei Wang" ]
https://huggingface.co/papers/2310.00115
[ "https://github.com/sxkdz/marcel" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=jwlMPXW0pa
poster
2311.05787
Towards stable real-world equation discovery with assessing differentiating quality influence
[ "Mikhail Masliaev", "Ilya Markov", "Alexander Hvatov" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=iazHKyT4YK
poster
Optimizing Markov Chain Monte Carlo Convergence with Normalizing Flows and Gibbs Sampling
[ "Christoph Schönle", "Marylou Gabrié" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=iJfPFUvFfy
poster
Latent Neural PDE Solver for Time-dependent Systems
[ "Zijie Li", "Saurabh Patil", "Dule Shu", "Amir Barati Farimani" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=i7jjLwOOQm
poster
Learning Temporal Higher-order Patterns to Detect Anomalous Brain Activity
[ "Ali Behrouz", "Farnoosh Hashemi" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=i3PecpoiPG
poster
Expression Sampler as a Dynamic Benchmark for Symbolic Regression
[ "Ioana Marinescu", "Younes Strittmatter", "Chad C Williams", "Sebastian Musslick" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=hSmn7BQZ2v
poster
What a Scientific Language Model Knows and Doesn't Know about Chemistry
[ "Lawrence Zhao", "Carl Edwards", "Heng Ji" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=h9HuWcDJ6C
poster
Beyond MD17: The xxMD Dataset as a Chemically Meaningful Benchmark for Neural Force Fields Development
[ "Zihan Pengmei", "Junyu Liu", "Yinan Shu" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=gVuDf0YZ27
poster
2306.10060
MUBen: Benchmarking the Uncertainty of Molecular Representation Models
[ "Yinghao Li", "Lingkai Kong", "Yuanqi Du", "Yue Yu", "Yuchen Zhuang", "Wenhao Mu", "Chao Zhang" ]
[ "https://github.com/yinghao-li/muben" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=g0fOI1bE1C
poster
2310.01704
Transformers are efficient hierarchical chemical graph learners
[ "Zihan Pengmei", "Zimu Li", "Chih-chan Tien", "Risi Kondor", "Aaron Dinner" ]
[ "https://github.com/zpengmei/SubFormer-Spec" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=fhCSDMkrFr
poster
Contrasting Sequence with Structure: Pre-training Graph Representations with PLMs
[ "Louis Robinson", "Timothy Atkinson", "Liviu Copoiu", "Patrick Bordes", "Thomas PIERROT", "Thomas D Barrett" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=fEoemPDicz
poster
Text2Decision: Decoding Latent Variables in Risky Decision Making from Think Aloud Text
[ "Hanbo Xie", "Huadong Xiong", "Robert C. Wilson" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=exP6UntwqJ
poster
2307.08452
SBMLtoODEjax: Efficient Simulation and Optimization of Biological Network Models in JAX
[ "Mayalen Etcheverry", "Michael Levin", "Clément Moulin-Frier", "Pierre-Yves Oudeyer" ]
[ "https://github.com/flowersteam/sbmltoodejax" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=eYsiIYAXXj
oral
Reinforcement Learning-Enabled Environmentally Friendly and Multi-functional Chrome-looking Plating
[ "Taigao Ma", "Anwesha Saha", "L. Jay Guo", "Haozhu Wang" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=dz3O7M1QzA
poster
2409.09124
CHARM: Creating Halos with Auto-Regressive Multi-stage networks
[ "Shivam Pandey", "Chirag Modi", "Benjamin Dan Wandelt", "Guilhem Lavaux" ]
[ "https://github.com/shivampcosmo/charm" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=cOup1wKAfq
poster
Unleashing the Autoconversion Rates Forecasting: Evidential Regression from Satellite Data
[ "Maria Carolina Novitasari", "Johannes Quaas", "Miguel R. D. Rodrigues" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=byailXBliQ
poster
2311.00862
Role of Structural and Conformational Diversity for Machine Learning Potentials
[ "Nikhil Shenoy", "Prudencio Tossou", "Emmanuel Noutahi", "Hadrien Mary", "Dominique Beaini", "Jiarui Ding" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=bx2vpeOUSO
poster
Immunology Meets Artificial Intelligence: Expanding Our Scientific Toolbox
[ "Van Truong", "Matthew Lee", "Dokyoon Kim", "John Wherry", "Marylyn Ritchie" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=bfD3Fzy7Mb
poster
SpatialSSL: Whole-Brain Spatial Transcriptomics in the Mouse Brain with Self-Supervised Learning
[ "Till Richter", "Anna Schaar", "Francesca Drummer", "Cheng-Wei Liao", "Leopold Endres", "Fabian J Theis" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=bCssNn4ZPe
poster
2310.02246
Learning to Relax: Setting Solver Parameters Across a Sequence of Linear System Instances
[ "Mikhail Khodak", "Edmond Chow", "Maria Florina Balcan", "Ameet Talwalkar" ]
https://huggingface.co/papers/2310.02246
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=Zt35qMfDTp
poster
AstroCLIP: Cross-Modal Pre-Training for Astronomical Foundation Models
[ "Francois Lanusse", "Liam Holden Parker", "Siavash Golkar", "Alberto Bietti", "Miles Cranmer", "Michael Eickenberg", "Geraud Krawezik", "Michael McCabe", "Ruben Ohana", "Mariel Pettee", "Bruno Régaldo-Saint Blancard", "Tiberiu Tesileanu", "Kyunghyun Cho", "Shirley Ho" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=Zh5heSS5dc
poster
Modelling biology in novel ways - an AI-first course in Structural Bioinformatics
[ "Kieran Didi", "Charles Harris", "Pietro Lio", "Rainer Beck" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=ZUkrNwMz5J
poster
2305.14177
ChemGymRL: An Interactive Framework for Reinforcement Learning for Digital Chemistry
[ "Chris Beeler", "Sriram Ganapathi Subramanian", "Kyle Sprague", "Colin Bellinger", "Mark Crowley", "Isaac Tamblyn" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=YbFPAaY4hh
poster
2310.19961
ExPT: Synthetic Pretraining for Few-Shot Experimental Design
[ "Tung Nguyen", "Sudhanshu Agrawal", "Aditya Grover" ]
[ "https://github.com/tung-nd/expt" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=Yb6tsekXu1
poster
2312.07633
SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction
[ "Andac Demir", "Francis Joseph Prael III", "Bulent Kiziltan" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=Y7et3Ow02l
poster
Self-supervised Learning to Discover Physical Objects and Predict Their Interactions from Raw Videos
[ "Sheng Cheng", "Yezhou Yang", "Yang Jiao", "Yi Ren" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=XabBwZcjJr
poster
2306.14510
Deep Bayesian Experimental Design for Quantum Many-Body Systems
[ "Leopoldo Sarra", "Florian Marquardt" ]
[ "https://github.com/lsarra/active-learning" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=XPDudqlrEW
poster
2307.14367
Prot2Text: Multimodal Protein's Function Generation with GNNs and Transformers
[ "Hadi Abdine", "Michail Chatzianastasis", "Costas Bouyioukos", "Michalis Vazirgiannis" ]
https://huggingface.co/papers/2307.14367
[ "https://github.com/hadi-abdine/Prot2Text" ]
[ "habdine/Esm2Text", "habdine/Prot2Text" ]
[ "habdine/Prot2Text-Base-v1-1", "habdine/Prot2Text-Base-v1-0", "habdine/Prot2Text-Small-v1-1", "habdine/Prot2Text-Medium-v1-1", "habdine/Prot2Text-Large-v1-1", "habdine/Esm2Text-Base-v1-1", "habdine/Prot2Text-Medium-v1-0", "habdine/Prot2Text-Large-v1-0", "habdine/Prot2Text-Small-v1-0", "habdine/Esm2Text-Base-v1-0" ]
[ "habdine/Prot2Text-Data" ]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=XL8oeY9zwK
poster
2308.02408
Evaluating the structure of cognitive tasks with transfer learning
[ "Bruno Aristimunha", "Raphael Yokoingawa de Camargo", "Walter Hugo Lopez Pinaya", "Sylvain Chevallier", "Alexandre Gramfort", "Cédric Rommel" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=XIxcglPy9c
poster
Latent Space Simulator for Unveiling Molecular Free Energy Landscapes and Predicting Transition Dynamics
[ "Simon Dobers", "Hannes Stark", "Xiang Fu", "Dominique Beaini", "Stephan Günnemann" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=XHFfvzlQ1n
poster
Bayesian Machine Scientist for Model Discovery in Psychology
[ "Joshua Tomas Sealth Hewson", "Younes Strittmatter", "Ioana Marinescu", "Chad C Williams", "Sebastian Musslick" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=WhZrevX2ce
poster
Representing Core-collapse Supernova Light Curves Analytically with Symbolic Regression
[ "Kaylee de Soto", "V. Ashley Villar" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=W5U18rgtpg
poster
2310.19796
Re-evaluating Retrosynthesis Algorithms with Syntheseus
[ "Krzysztof Maziarz", "Austin Tripp", "Guoqing Liu", "Megan Stanley", "Shufang Xie", "Piotr Gaiński", "Philipp Seidl", "Marwin Segler" ]
[ "https://github.com/microsoft/syntheseus" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=VM7CdbDkQt
poster
2309.15071
Sensitivity Analysis of Simulation-Based Inference for Galaxy Clustering
[ "Shivam Pandey", "Chirag Modi", "Benjamin Dan Wandelt", "Matthew Ho", "ChangHoon Hahn", "Bruno Régaldo-Saint Blancard" ]
[ "https://github.com/modichirag/contrastive_cosmology" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=UyzfFpoX4K
poster
Learning Scalar Fields for Molecular Docking with Fast Fourier Transforms
[ "Bowen Jing", "Tommi Jaakkola", "Bonnie Berger" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=Trha4S47t6
poster
Hypothesis Tests for Distributional Group Symmetry with Applications to Particle Physics
[ "Kenny Chiu", "Benjamin Bloem-Reddy" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=TScjG5zoB0
poster
Unveiling the Secrets of ^1H-NMR Spectroscopy: A Novel Approach Utilizing Attention Mechanisms
[ "Oliver Schilter", "Marvin Alberts", "Federico Zipoli", "Alain C. Vaucher", "Philippe Schwaller", "Teodoro Laino" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=SskZeP3Mzz
poster
Vertical AI-driven Scientific Discovery
[ "Yexiang Xue" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=SV6mT8iSFP
poster
Scalable Multimer Structure Prediction using Diffusion Models
[ "Peter Pao-Huang", "Bowen Jing", "Bonnie Berger" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=SIP1mkJDbO
poster
2402.04845
AlphaFold Meets Flow Matching for Generating Protein Ensembles
[ "Bowen Jing", "Bonnie Berger", "Tommi Jaakkola" ]
[ "https://github.com/bjing2016/alphaflow" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=S6k4h5dkEg
poster
ComboPath: A model for predicting drug combination effects
[ "Duminda S Ranasinghe", "Nathan Sanders", "Hok Hei Tam", "Changchang Liu", "Dan Spitz" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=R8FQMsECIS
poster
ORDerly: Datasets and benchmarks for chemical reaction data
[ "Daniel Wigh", "Joe Arrowsmith", "Alexander Pomberger", "Kobi Felton", "Alexei Lapkin" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=R0Jbsytvhw
poster
2310.02366
Stochastic force inference via density estimation
[ "Victor Chardès", "Suryanarayana Maddu", "Michael J. Shelley" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=PfpbWuC0Yk
poster
Mitigating Bias in Scientific Data: A Materials Science Case Study
[ "Hengrui Zhang", "Wei Chen", "James Rondinelli", "Wei Chen" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=PVOhNEqO72
poster
Mapping the intermolecular interaction universe through self-supervised learning on molecular crystals
[ "Ada Fang", "ZAIXI ZHANG", "Marinka Zitnik" ]
[ "" ]
[]
[]
[]
NeurIPS2024
Workshop/AI4Science
https://openreview.net/forum?id=PNM9mojudC
poster
ATAT: Automated Tissue Alignment and Traversal
[ "Steven Song", "Emaan Mohsin", "Andrey Kuznetsov", "Christopher Weber", "Robert L. Grossman", "Aly A Khan" ]
[ "" ]
[]
[]
[]
NeurIPS2024