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Deep_gcns_torch ⭐ 940

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

Dgl Lifesci ⭐ 558

Python package for graph neural networks in chemistry and biology

The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)

Molgraph ⭐ 34

Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.

(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)

Pocket Cfdm ⭐ 6

Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets

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