| Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs | Oct 4, 2021 | 3D geometrygraph construction | CodeCode Available | 1 | 5 |
| Deep Generative Symbolic Regression | Dec 30, 2023 | FormHeuristic Search | CodeCode Available | 1 | 5 |
| Olympus: a benchmarking framework for noisy optimization and experiment planning | Oct 8, 2020 | BenchmarkingProbabilistic Deep Learning | CodeCode Available | 1 | 5 |
| MicroVQA: A Multimodal Reasoning Benchmark for Microscopy-Based Scientific Research | Mar 17, 2025 | ArticlesBenchmarking | CodeCode Available | 1 | 5 |
| A Transformer Model for Symbolic Regression towards Scientific Discovery | Dec 7, 2023 | regressionscientific discovery | CodeCode Available | 1 | 5 |
| MLExchange: A web-based platform enabling exchangeable machine learning workflows for scientific studies | Aug 20, 2022 | scientific discovery | CodeCode Available | 1 | 5 |
| Geometric Representation Condition Improves Equivariant Molecule Generation | Oct 4, 2024 | Drug Designscientific discovery | CodeCode Available | 1 | 5 |
| Constructing Custom Thermodynamics Using Deep Learning | Aug 8, 2023 | Deep LearningPhysical Intuition | CodeCode Available | 1 | 5 |
| Machine-Guided Discovery of a Real-World Rogue Wave Model | Nov 21, 2023 | Model Selectionregression | CodeCode Available | 1 | 5 |
| MLR-Bench: Evaluating AI Agents on Open-Ended Machine Learning Research | May 26, 2025 | scientific discovery | CodeCode Available | 1 | 5 |
| LLM-SR: Scientific Equation Discovery via Programming with Large Language Models | Apr 29, 2024 | Equation DiscoveryInterpretable Machine Learning | CodeCode Available | 1 | 5 |
| ClimateChat: Designing Data and Methods for Instruction Tuning LLMs to Answer Climate Change Queries | Jun 12, 2025 | scientific discovery | CodeCode Available | 1 | 5 |
| LMR-BENCH: Evaluating LLM Agent's Ability on Reproducing Language Modeling Research | Jun 19, 2025 | Language ModelingLanguage Modelling | CodeCode Available | 1 | 5 |
| Can Language Models Falsify? Evaluating Algorithmic Reasoning with Counterexample Creation | Feb 26, 2025 | Ingenuityscientific discovery | CodeCode Available | 1 | 5 |
| AIGS: Generating Science from AI-Powered Automated Falsification | Nov 17, 2024 | scientific discovery | CodeCode Available | 1 | 5 |
| Large Language Models for Scientific Synthesis, Inference and Explanation | Oct 12, 2023 | Code GenerationLanguage Modeling | CodeCode Available | 1 | 5 |
| Large Language Models as Biomedical Hypothesis Generators: A Comprehensive Evaluation | Jul 12, 2024 | Few-Shot Learningscientific discovery | CodeCode Available | 1 | 5 |
| Learning quantum dynamics with latent neural ODEs | Oct 20, 2021 | scientific discovery | CodeCode Available | 1 | 5 |
| Bayesian optimization with known experimental and design constraints for chemistry applications | Mar 29, 2022 | Bayesian Optimizationscientific discovery | CodeCode Available | 1 | 5 |
| BLADE: Benchmarking Language Model Agents for Data-Driven Science | Aug 19, 2024 | BenchmarkingDecision Making | CodeCode Available | 1 | 5 |
| HSG-12M: A Large-Scale Spatial Multigraph Dataset | Jun 10, 2025 | Graph Learningscientific discovery | CodeCode Available | 1 | 5 |
| Applications of Gaussian Processes at Extreme Lengthscales: From Molecules to Black Holes | Mar 24, 2023 | Bayesian OptimisationGaussian Processes | CodeCode Available | 1 | 5 |
| Data-driven discovery of Green's functions with human-understandable deep learning | May 1, 2021 | scientific discovery | CodeCode Available | 1 | 5 |
| Modelling Cellular Perturbations with the Sparse Additive Mechanism Shift Variational Autoencoder | Nov 5, 2023 | DisentanglementDrug Discovery | CodeCode Available | 1 | 5 |
| Renormalized Mutual Information for Artificial Scientific Discovery | May 4, 2020 | Dimensionality Reductionscientific discovery | CodeCode Available | 1 | 5 |
