Scientific machine learning (SciML) benchmarks, AI for science, and (differential) equation solvers. Covers Julia, Python (PyTorch, Jax), MATLAB, R

[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

🌍 A Collection of Awesome Large Weather Models (LWMs) | AI for Earth (AI4Earth) | AI for Science (AI4Science)

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

Automated Hypothesis Testing with Agentic Sequential Falsifications

[NeurIPS'24] Generalizing Weather Forecast to Fine-grained Temporal Scales via Physics-AI Hybrid Modeling

❓Curie: Automated and Rigorous Scientific Experimentation with AI Agents

[Briefings In Bioinformatics] DrugAssist: A Large Language Model for Molecule Optimization

[updating] Chinese Medical Dataset 致力于详细整理所有现有中文医学数据集，包括详细的数据汇总、数据示例、下载链接等。

AI for Science

Generative Pre-trained Graph Eulerian Transformer [ICML2025]

Learning the language of protein-protein interactions

Generating and validating natural-language explanations for the brain.

SC23 Deep Learning at Scale Tutorial Material

Official implementation of Neural Lithography (SIGGRAPH Asia 2023)

Awesome AI for chemistry papers

Hypothesizing interpretable relationships in text datasets using sparse autoencoders.