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  1. langevin_neural_nets langevin_neural_nets Public

    For performing langevin dynamics and sequential Monte Carlo on neural networks.

    Jupyter Notebook 1

  2. deep_marginal_likelihoods deep_marginal_likelihoods Public

    A project that explores easy ways to estimate marginal likelihoods in Bayesian problems.

    Jupyter Notebook

  3. choderalab/bayesian-free-energies choderalab/bayesian-free-energies Public

    Repository to host our developmental bayesian free energy methods

    Jupyter Notebook 1 2

  4. gregoryross.github.io gregoryross.github.io Public

    Personal website

    HTML

  5. choderalab/saltswap choderalab/saltswap Public

    Package to fluctuate the number of counterions in an OpenMM simulation

    Jupyter Notebook 6 3

  6. binding_free_energy_benchmark binding_free_energy_benchmark Public

    A benchmark data set for binding free energy calculations on congeneric series of ligands, along with a survey of experimental binding and functional assays.

    Python 2