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Pinned

  1. FFiNet FFiNet Public

    Force field-inspired molecular representation learning model

    Python 16 2

  2. TSTiNet TSTiNet Public

    A noval transition state theory - inspired neural network for the prediction of deep eutectic solvents (DES)

    Python 5 2

  3. LineEvo LineEvo Public

    Official implementation of the article "Enhancing Molecular Representations via Graph Transformation Layers"

    Python 4 1

  4. OrVNet OrVNet Public

    Python