paper-qa-chemistry

State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.

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

Message Passing Neural Networks for Molecule Property Prediction

A powerful and flexible machine learning platform for drug discovery

Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org

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

Python package for graph neural networks in chemistry and biology

A curated list of Cheminformatics libraries and software.

A tool for retrosynthetic planning

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