Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).

OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

An OpenMM plugin that implements the Alchemical Transfer Potential

jax library for E3 Equivariant Neural Networks