Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning

Understand

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 are based on the TensorNet architecture.