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1. DeepGraphLearning/torchdrugDeepGraphLearning/torchdrugPublic

   A powerful and flexible machine learning platform for drug discovery

   Python 1.6k 217

2. DeepGraphLearning/GearNetDeepGraphLearning/GearNetPublic

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

   Python 310 32

3. NVIDIA-Digital-Bio/proteinaNVIDIA-Digital-Bio/proteinaPublic

   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 228 33

4. DeepGraphLearning/NBFNetDeepGraphLearning/NBFNetPublic

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

   Python 228 31

5. DeepGraphLearning/PEER_BenchmarkDeepGraphLearning/PEER_BenchmarkPublic

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

   Python 99 13

6. DeepGraphLearning/DiffPackDeepGraphLearning/DiffPackPublic

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

   Python 88 7