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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 7 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 6