Egret-1: Pretrained Neural Network Potentials for Efficient and Accurate Bioorganic Simulation

Abstract

Accurate simulation of atomic systems has the potential to revolutionize the design of molecules and materials. Unfortunately, exact solutions of the Schrödinger equation scale as O(N!) and remain inaccessible for systems with more than a handful of atoms, forcing scientists to accept steep tradeoffs between speed and accuracy and limiting the reliability and utility of the resultant simulations. Recent work in machine learning has demonstrated that neural network potentials (NNPs) can learn efficient approximations to quantum mechanics and resolve this tradeoff, but existing NNPs still suffer from limited accuracy relative to state-of-the-art quantum-chemical methods. Here, we present Egret-1, a family of large pretrained NNPs based on the MACE architecture with general applicability to main-group, organic, and biomolecular chemistry. We find that the Egret-1 models equal or exceed the accuracy of routinely employed quantum-chemical methods on a variety of standard tasks, including torsional scans, conformer ranking, and geometry optimization, while offering multiple-order-of-magnitude speedups relative to legacy methods. We also highlight important lacunae for future NNP research to investigate, and suggest strategies for building future high-quality models with increased scale and generality.