State-of-the-Art Deep Learning scripts organized by models - easy to tra...
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Mater...
Message Passing Neural Networks for Molecule Property Prediction
A powerful and flexible machine learning platform for drug discovery
Protein Graph Library
Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic...
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Functi...
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation...
A PyTorch and TorchDrug based deep learning library for drug pair scorin...
Working with molecular structures in pandas DataFrames
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Des...
A deep learning framework for molecular docking
NequIP is a code for building E(3)-equivariant interatomic potentials
EquiBind: geometric deep learning for fast predictions of the 3D structu...
[IJCAI 2023 survey track]A curated list of resources for chemical pre-tr...