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  1. exmol exmol Public

    Explainer for black box models that predict molecule properties

    Jupyter Notebook 283 41

  2. hoomd-tf hoomd-tf Public

    A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD

    Python 30 8

  3. nmrgnn nmrgnn Public

    Graph neural network for predicting NMR chemical shifts

    Python 48 8

  4. maxent maxent Public

    MaxEnt code for fitting simulation outcomes/statistical models to observations

    Jupyter Notebook 16 4

  5. py0 py0 Public

    Jupyter Notebook 3 4

  6. wazy wazy Public

    Bayesian Optimization with Pretrained Protein Sequence Models

    Jupyter Notebook 52 8

Repositories

Showing 10 of 42 repositories
  • BO-LIFT Public

    BayesOpt + LIFT

    ur-whitelab/BO-LIFT’s past year of commit activity
    Jupyter Notebook 64 12 4 2 Updated Oct 2, 2024
  • md-agent Public

    Molecular dynamics simulations with an LLM agent

    ur-whitelab/md-agent’s past year of commit activity
    Python 72 MIT 7 2 6 Updated Oct 2, 2024
  • site Public
    ur-whitelab/site’s past year of commit activity
    HTML 0 0 0 0 Updated Aug 20, 2024
  • chem-env Public
    ur-whitelab/chem-env’s past year of commit activity
    Python 1 Apache-2.0 1 4 0 Updated Aug 20, 2024
  • hoomd-tf Public

    A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD

    ur-whitelab/hoomd-tf’s past year of commit activity
    Python 30 MIT 8 8 2 Updated Aug 3, 2024
  • wazy Public

    Bayesian Optimization with Pretrained Protein Sequence Models

    ur-whitelab/wazy’s past year of commit activity
    Jupyter Notebook 52 MIT 8 5 0 Updated Jul 27, 2024
  • ur-whitelab/LLMs-in-science’s past year of commit activity
    136 14 28 0 Updated Jul 25, 2024
  • exmol Public

    Explainer for black box models that predict molecule properties

    ur-whitelab/exmol’s past year of commit activity
    Jupyter Notebook 283 MIT 41 11 2 Updated Jun 2, 2024
  • pu-peptides Public

    Positive unlabeled screening with peptides

    ur-whitelab/pu-peptides’s past year of commit activity
    Jupyter Notebook 1 MIT 0 0 0 Updated Apr 25, 2024
  • mol.dev Public
    ur-whitelab/mol.dev’s past year of commit activity
    Jupyter Notebook 14 MIT 0 0 0 Updated Apr 18, 2024

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