Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning

arXiv:2406.13112v1 Announce Type: cross
Abstract: We describe version 2 of the SPICE dataset, a collection of quantum chemistry calculations for training machine learning potentials. It expands on the original dataset by adding much more sampling of chemical space and more data on non-covalent interactions. We train a set of potential energy functions called Nutmeg on it. They use a novel mechanism to improve performance on charged and polar molecules, injecting precomputed partial charges into the model to provide a reference …

abstract arxiv chemistry collection cs.lg data dataset interactions machine machine learning physics.chem-ph potential quantum quantum chemistry sampling set space train training type