DrugAssist

Large-scale biomolecular instruction dataset for chemistry/biology LLMs (ICLR2024)

Deep learning library for Chemistry based on Tensorflow

First fully open-source model achieving AlphaFold3-level accuracy with 1000x faster binding affinity prediction (MIT)

Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.

Powerful and flexible machine learning platform for drug discovery, providing comprehensive tools for molecular property prediction, generative models, knowledge graph reasoning, and reaction prediction with PyTorch backend (1.5K+ stars)

Deep learning framework for molecular docking extending AutoDock Vina with convolutional neural network scoring functions, achieving superior virtual screening enrichment and pose prediction across diverse target classes; widely adopted in pharmaceutical structure-based drug design (J. Cheminformatics, 915+ stars, actively maintained)