Fast and Accurate Foundation Models for Equivariant Machine-Learned Interatomic Potentials

Abstract

Machine-learned interatomic potentials (MLIPs) have emerged as a transformative tool for computational materials science and chemistry, with universal potentials trained on large and diverse datasets now routinely deployed as 'foundation models' for downstream fine-tuning in targeted chemical spaces. Many scientific applications of the resulting models, such as molecular dynamics (MD), require high inference and training speeds as well as accuracy. In this work, we examine the limits of equivariant MLIPs, which directly encode physical symmetries in model architectures, to achieve these competing targets -- particularly in the regime of extremely large datasets where data efficiency is less critical. We show how this trade-off can be addressed, and present a family of foundation potentials in the NequIP and Allegro equivariant MLIP architectures which achieve leading inference speeds and strong scalability as well as excellent accuracies across a range of community benchmarks -- spanning materials discovery, thermal conductivity prediction, and near-equilibrium mechanical and thermodynamic properties. Accelerations implemented within the NequIP infrastructure now permit training of high-accuracy foundation potentials on ultra-large datasets with dramatically reduced computational cost. Alongside, we show that efforts to improve model accuracy for materials discovery should focus on dataset diversity and improved, consistent descriptions of transition metal compound energy surfaces.