kgem-ensembles-in-drug-discovery

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

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.

Home repository for the Regularized Greedy Forest (RGF) library. It includes original implementation from the paper and multithreaded one written in C++, along with various language-specific wrappers.

Deep Reinforcement Learning for de-novo Drug Design