Repository Index

Graph Neural Network Library for PyTorch

• pytorch
• geometric-deep-learning
• graph-neural-networks
• deep-learning

StellarGraph - Machine Learning on Graphs

• graphs
• machine-learning
• machine-learning-algorithms
• graph-convolutional-networks

Python package for graph neural networks in chemistry and biology

• deep-learning
• graph-neural-networks
• dgl
• cheminformatics

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

• deep-learning
• pytorch
• deep-chemistry
• graph-neural-network

Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.

• alphafold3
• docking
• drug-design
• drug-discovery

3D shape analysis using deep learning

• cancer-biology
• cell-biology
• deep-learning
• geometric-deep-learning