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Tiwary Lab - Artificial Chemical Intelligence

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  1. alphafold2rave alphafold2rave Public

    Jupyter Notebook 70 10

  2. af2rave af2rave Public

    Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2

    Jupyter Notebook 61 6

  3. GrASP GrASP Public

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

    Python 57 8

  4. RAVE RAVE Public

    Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)

    Python 45 6

  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 44 6

  6. TERP TERP Public

    Thermodynamically Explainable Representations of AI and other black-box Paradigms

    Jupyter Notebook 35 5

Repositories

Showing 10 of 33 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 57 MIT 8 3 0 Updated Mar 3, 2026
  • tiwarylab/SPIB-plumed-masterclass-2022’s past year of commit activity
    Jupyter Notebook 12 MIT 4 0 0 Updated Feb 25, 2026
  • carboost Public

    CAR-BOOSTing T-Cell Responsiveness through Synaptic Cleft Engineering

    tiwarylab/carboost’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Feb 20, 2026
  • tiwarylab/alphafold2rave’s past year of commit activity
    Jupyter Notebook 70 MIT 10 4 0 Updated Feb 13, 2026
  • mahler Public

    MAHLER: Metadynamics-Anchored Hybrid Learning for Engineering off-Rates

    tiwarylab/mahler’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Feb 3, 2026
  • af2rave Public

    Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2

    tiwarylab/af2rave’s past year of commit activity
    Jupyter Notebook 61 MIT 6 0 1 Updated Jan 30, 2026
  • LatentThermoFlows Public

    Latent Thermodynamic Flows

    tiwarylab/LatentThermoFlows’s past year of commit activity
    Python 13 MIT 0 0 0 Updated Nov 27, 2025
  • model-comparison Public

    Repository for the code to measure performance of Neural Spline Flows, Conditional Flow Matching, and Denoising Diffusion Probabilistic Models across Gaussian mixture model and Aib9 torsion angle distribution datasets.

    tiwarylab/model-comparison’s past year of commit activity
    Jupyter Notebook 6 1 0 0 Updated Sep 25, 2025
  • Hierarchical_AF2RAVE_S100 Public

    Codes for the manuscript: "Hierarchical AF2RAVE for multi-conformation virtual screening targeting S100 Ca$^{2+}$-binding proteins"

    tiwarylab/Hierarchical_AF2RAVE_S100’s past year of commit activity
    MAXScript 3 MIT 0 0 0 Updated Jun 5, 2025
  • TERP Public

    Thermodynamically Explainable Representations of AI and other black-box Paradigms

    tiwarylab/TERP’s past year of commit activity
    Jupyter Notebook 35 MIT 5 0 0 Updated Nov 3, 2024

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