[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)

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

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

Automated Hypothesis Testing with Agentic Sequential Falsifications

DrugAssist: A Large Language Model for Molecule Optimization

AI for Science

Graph Learning with Generative Pretrained Transformers

SC23 Deep Learning at Scale Tutorial Material

Curie: Automated and Rigorous Scientific Experimentation with AI Agents

Official implementation of Neural Lithography (SIGGRAPH Asia 2023)

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

ExtremeCast: Boosting Extreme Value Prediction for Global Weather Forecast

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

Official PyTorch implementation of PTS/PSRN: Fast and efficient symbolic expression discovery through parallelized tree search. Evaluates millions of expressions simultaneously on GPU with automated subtree reuse.

TAGMol: Target-Aware Gradient-guided Molecule Generation

This repo provides code and data to reproduce the results in the paper for "Electron Transfer Rules of Minerals under Pressure informed by Machine Learning".

Phyla: Towards a Foundation Model for Phylogenetic Inference

Multi-granularity Lesion Cells Object Detection based on deep neural network