Response Matching for generating materials and molecules

TL;DR

This paper introduces Response Matching (RM), a novel generative approach leveraging energy response to generate molecules and materials, respecting physical symmetries and applicable to diverse systems.

Contribution

RM is the first unified framework for molecules and bulk materials that uses energy response matching, improving generation efficiency and respecting physical invariances.

Findings

Effective across molecular and material datasets

Respects physical symmetries inherently

Demonstrates strong generalization capabilities

Abstract

Machine learning has recently emerged as a powerful tool for generating new molecular and material structures. The success of state-of-the-art models stems from their ability to incorporate physical symmetries, such as translation, rotation, and periodicity. Here, we present a novel generative method called Response Matching (RM), which leverages the fact that each stable material or molecule exists at the minimum of its potential energy surface. Consequently, any perturbation induces a response in energy and stress, driving the structure back to equilibrium. Matching to such response is closely related to score matching in diffusion models. By employing the combination of a machine learning interatomic potential and random structure search as the denoising model, RM exploits the locality of atomic interactions, and inherently respects permutation, translation, rotation, and periodic invariances. RM is the first model to handle both molecules and bulk materials under the same framework. We demonstrate the efficiency and generalization of RM across three systems: a small organic molecular dataset, stable crystals from the Materials Project, and one-shot learning on a single diamond configuration.