Evolutionary machine learning of physics-based force fields in high-dimensional parameter-space

Abstract

This work presents the Alexandria Chemistry Toolkit (ACT), an open-source software for machine learning of physics-based force fields (FFs) from scratch, based on user-specified potential functions. In this approach, a set of FF parameters for molecular simulation is described as a chromosome consisting of atom and bond genes. The accuracy of a FF, that is how well quantum chemical training data are reproduced, determines the fitness of the chromosome. The ACT implements a hierarchical parallel scheme that iterates between a genetic algorithm and Monte-Carlo steps for global and local search, to find “genomes” with high fitness. As a sample application, genome evolution is performed to create physical models that allow the prediction of properties of organic molecules in the gas and liquid phases. Evaluation of the prediction accuracy of different models showcases how force field science can contribute to systematically improve prediction accuracy of physicochemical observables.

Graphical abstract: Evolutionary machine learning of physics-based force fields in high-dimensional parameter-space

Supplementary files

Transparent peer review

To support increased transparency, we offer authors the option to publish the peer review history alongside their article.

View this article’s peer review history

Article information

Article type
Paper
Submitted
30 Apr 2025
Accepted
18 Jun 2025
First published
23 Jun 2025
This article is Open Access
Creative Commons BY license

Digital Discovery, 2025, Advance Article

Evolutionary machine learning of physics-based force fields in high-dimensional parameter-space

D. van der Spoel, J. Marrades, K. Kříž, A. N. Hosseini, A. T. Nordman, J. Paulo, M. Walz, P. J. van Maaren and M. M. Ghahremanpour, Digital Discovery, 2025, Advance Article , DOI: 10.1039/D5DD00178A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements