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Tiwary Lab - Artificial Chemical Intelligence

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  1. alphafold2rave alphafold2rave Public

    Jupyter Notebook 60 8

  2. GrASP GrASP Public

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

    Python 50 5

  3. RAVE RAVE Public

    Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)

    Python 42 3

  4. LSTM-predict-MD LSTM-predict-MD Public

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

    Jupyter Notebook 42 4

  5. TERP TERP Public

    Thermodynamically Explainable Representations of AI and other black-box Paradigms

    Jupyter Notebook 27 5

  6. State-Predictive-Information-Bottleneck State-Predictive-Information-Bottleneck Public

    Jupyter Notebook 23

Repositories

Showing 10 of 27 repositories
  • GrASP Public

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

    tiwarylab/GrASP’s past year of commit activity
    Python 50 MIT 5 6 0 Updated Oct 21, 2024
  • TERP Public

    Thermodynamically Explainable Representations of AI and other black-box Paradigms

    tiwarylab/TERP’s past year of commit activity
    Jupyter Notebook 27 MIT 5 0 0 Updated Oct 21, 2024
  • amino Public

    Automatic Mutual Information Noise Omission

    tiwarylab/amino’s past year of commit activity
    Python 14 MIT 2 2 0 Updated Oct 8, 2024
  • tiwarylab/alphafold2rave’s past year of commit activity
    Jupyter Notebook 60 MIT 8 4 0 Updated Jul 3, 2024
  • tiwarylab/AF2RAVE_Glide-kinase’s past year of commit activity
    Jupyter Notebook 3 MIT 0 0 0 Updated Jul 3, 2024
  • tiwarylab/SPIB_kinetics’s past year of commit activity
    Jupyter Notebook 5 0 0 0 Updated Apr 11, 2024
  • tiwarylab/hydrophobic-ligand-dissociation’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Mar 5, 2024
  • tiwarylab/GNN-PLUMED-Nucleation’s past year of commit activity
    C++ 6 MIT 0 0 0 Updated Feb 1, 2024
  • simple-diffusion Public

    Demo of diffusion models #DDPM applied to molecular dynamics of small peptide

    tiwarylab/simple-diffusion’s past year of commit activity
    Jupyter Notebook 13 1 0 0 Updated Jan 26, 2024
  • tiwarylab/kinase_Aloop’s past year of commit activity
    Python 9 1 0 0 Updated Oct 25, 2023

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