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

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

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

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

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

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

AI for Science

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

DrugAssist: A Large Language Model for Molecule Optimization

SC23 Deep Learning at Scale Tutorial Material

Official implementation of Neural Lithography (SIGGRAPH Asia 2023)

[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。

Awesome AI for chemistry papers

Graph Learning with Generative Pretrained Transformers

ExtremeCast: Boosting Extreme Value Prediction for Global Weather Forecast

TAGMol: Target-Aware Gradient-guided Molecule Generation

[NeurIPS 2024] Physics-Informed Regularization for Domain-Agnostic Dynamical System Modeling

A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.

[NeurIPS 24] Probablistic Emulation of a Global Climate Model with Spherical DYffusion