difftre

Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting

jax-dimenet

Jax / Haiku implementation of DimeNet++.

relative-entropy

Deep Coarse-grained Potentials via Relative Entropy Minimization

jax-sgmc

Stochastic Gradient MCMC for Jax

chemtrain

Training Molecular Dynamics Potentials in JAX