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1. DeepGraphLearning/torchdrug DeepGraphLearning/torchdrug Public

   A powerful and flexible machine learning platform for drug discovery

   Python 1.6k 218

2. DeepGraphLearning/GearNet DeepGraphLearning/GearNet Public

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

   Python 316 32

3. NVIDIA-Digital-Bio/proteina NVIDIA-Digital-Bio/proteina Public

   Proteina is a new large-scale flow-based protein backbone generator that utilizes hierarchical fold class labels for conditioning and relies on a tailored scalable transformer architecture.

   Python 236 35

4. DeepGraphLearning/NBFNet DeepGraphLearning/NBFNet Public

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

   Python 228 32

5. DeepGraphLearning/PEER_Benchmark DeepGraphLearning/PEER_Benchmark Public

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

   Python 99 13

6. DeepGraphLearning/DiffPack DeepGraphLearning/DiffPack Public

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

   Python 89 7