nvidia/NV-KERMT-70M-v2

Predict olfactory descriptors from SMILES strings. A GINE-based graph neural network trained on the Leffingwell PMP dataset, reproducing the Principal Odor Map (POM) approach.

A Data-Driven Router architecture for ADMET prediction.

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)

DGL-LifeSci is a [DGL](https://www.dgl.ai/)-based package for various applications in life science with graph neural network.

- Molecular Manipulation Made Easy. A light wrapper build on top of RDKit.

Interaction Fingerprints for protein-ligand complexes and more.