MACE-OFF: Transferable Short Range Machine Learning Force Fields for Organic Molecules

TL;DR

MACE-OFF introduces machine learning-based short-range force fields for organic molecules, achieving high accuracy and transferability for diverse molecular properties, including crystals, liquids, and protein folding, at reduced computational cost.

Contribution

The paper presents MACE-OFF, a novel transferable force field framework using machine learning and quantum data for accurate molecular simulations.

Findings

Accurately predicts gas and condensed phase properties.

Reliable dihedral torsion scans for unseen molecules.

Effective in simulating peptide folding and protein structures.

Abstract

Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability required for first-principles predictive modeling. In this paper, we introduce MACE-OFF, a series of short range transferable force fields for organic molecules created using state-of-the-art machine learning technology and first-principles reference data computed with a high level of quantum mechanical theory. MACE-OFF demonstrates the remarkable capabilities of short range models by accurately predicting a wide variety of gas and condensed phase properties of molecular systems. It produces accurate, easy-to-converge dihedral torsion scans of unseen molecules, as well as reliable descriptions of molecular crystals and liquids, including quantum nuclear effects. We further demonstrate the capabilities of MACE-OFF by determining free energy surfaces in explicit solvent, as well as the folding dynamics of peptides.Finally, we simulate a fully solvated small protein, observing accurate secondary structure and vibrational spectrum. These developments enable first-principles simulations of molecular systems for the broader chemistry community at high accuracy and relatively low computational cost.