Fitting a SMIRNOFF Force Field with PyTorch
PyTorch makes it easy and scalable to fit many different kinds of statistical models to all sorts of data. The Smee and Descent packages enables this popular package to be used for molecular mechanics force fields. This workshop will demonstrate a basic workflow using these tools to fit and validate a SMIRNOFF force field.
This workshop will be presented twice, first in March for East Asia, Australasia, and the Americas, and second in April for Europe and Asia. For exact times, see 2026 OpenFF Workshops