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@tiwarylab

Tiwary Lab - Artificial Chemical Intelligence

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  1. alphafold2rave alphafold2rave Public

    Jupyter Notebook 68 10

  2. af2rave af2rave Public

    Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2

    Jupyter Notebook 57 6

  3. GrASP GrASP Public

    Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention

    Python 53 8

  4. RAVE RAVE Public

    Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)

    Python 43 5

  5. LSTM-predict-MD LSTM-predict-MD Public

    Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural Network

    Jupyter Notebook 43 4

  6. TERP TERP Public

    Thermodynamically Explainable Representations of AI and other black-box Paradigms

    Jupyter Notebook 34 5

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