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1. symbolic_rxn symbolic_rxn Public

   Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction

   Python 13 6

2. guanjq/confopt_official guanjq/confopt_official Public

   The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)

   Python 36 3

3. google-research/graph-attribution google-research/graph-attribution Public

   Codebase for Evaluating Attribution for Graph Neural Networks.

   Jupyter Notebook 73 16

4. Amino-Acid-Embedding Amino-Acid-Embedding Public

   🔬 Train an Amino Acid Embeddings (or a dragon?)

   MATLAB 17 1

5. tensorflow/tensorflow tensorflow/tensorflow Public

   An Open Source Machine Learning Framework for Everyone

   C++ 186k 74.3k

6. deepchem/deepchem deepchem/deepchem Public

   Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

   Python 5.5k 1.7k