Stars
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