DrugAssist

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

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.

Message Passing Neural Networks for Molecule Property Prediction

A powerful and flexible machine learning platform for drug discovery

Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science

Python package for graph neural networks in chemistry and biology

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Deep Reinforcement Learning for de-novo Drug Design

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