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1. torchdrugtorchdrugPublic

   A powerful and flexible machine learning platform for drug discovery

   Python 1.5k 207

2. ULTRAULTRAPublic

   A foundation model for knowledge graph reasoning

   Python 541 72

3. GMNNGMNNPublic

   Graph Markov Neural Networks

   Python 409 101

4. GearNetGearNetPublic

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

   Python 292 28

5. NBFNetNBFNetPublic

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

   Python 216 30

6. ConfGFConfGFPublic

   Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).

   Python 167 38