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1. torchdrugtorchdrugPublic

   A powerful and flexible machine learning platform for drug discovery

   Python 1.6k 222

2. ULTRAULTRAPublic

   A foundation model for knowledge graph reasoning

   Python 634 84

3. GMNNGMNNPublic

   Graph Markov Neural Networks

   Python 413 101

4. GearNetGearNetPublic

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

   Python 329 32

5. NBFNetNBFNetPublic

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

   Python 241 33

6. ConfGFConfGFPublic

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

   Python 173 37