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1. FFiNet FFiNet Public

   Force field-inspired molecular representation learning model

   Python 19 3

2. TSTiNet TSTiNet Public

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

   Python 6 2

3. LineEvo LineEvo Public

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

   Python 5 2

4. torchdft torchdft Public

   Density Functional Theory with Fully PyTorch Implementation

   Python 3

5. MoIma MoIma Public

   Molecule Imagination: A framework aims to accelare machine learning in Chemistry

   Python