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1. DeepGraphLearning/torchdrug DeepGraphLearning/torchdrug Public

   A powerful and flexible machine learning platform for drug discovery

   Python 1.4k 200

2. DeepGraphLearning/NBFNet DeepGraphLearning/NBFNet Public

   Official implementation of Neural Bellman-Ford Networks (NeurIPS 2021)

   Python 196 29

3. DeepGraphLearning/GearNet DeepGraphLearning/GearNet Public

   GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)

   Python 274 27

4. DeepGraphLearning/PEER_Benchmark DeepGraphLearning/PEER_Benchmark Public

   PEER Benchmark, appear at NeurIPS 2022 Dataset and Benchmark Track (https://arxiv.org/abs/2206.02096)

   Python 82 10

5. DeepGraphLearning/SiamDiff DeepGraphLearning/SiamDiff Public

   Code for Pre-training Protein Encoder via Siamese Sequence-Structure Diffusion Trajectory Prediction (https://arxiv.org/abs/2301.12068)

   Python 39 5

6. DeepGraphLearning/DiffPack DeepGraphLearning/DiffPack Public

   Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing

   Python 75 6