Does a machine-learned potential perform better than an optimally tuned traditional force field?: a case study on fluorohydrins

Morado, João, Mortenson, Paul N., Nissink, J. Willem M., Essex, Jonathan W. and Skylaris, Chris-kriton (2023) Does a machine-learned potential perform better than an optimally tuned traditional force field?: a case study on fluorohydrins. Journal of Chemical Information and Modeling, 63 (9), 2810-2827. (doi:10.1021/acs.jcim.2c01510).

Abstract

We present a comparative study that evaluates the performance of a machine learning potential (ANI-2x), a conventional force field (GAFF), and an optimally tuned GAFF-like force field in the modeling of a set of 10 γ-fluorohydrins that exhibit a complex interplay between intra- and intermolecular interactions in determining conformer stability. To benchmark the performance of each molecular model, we evaluated their energetic, geometric, and sampling accuracies relative to quantum-mechanical data. This benchmark involved conformational analysis both in the gas phase and chloroform solution. We also assessed the performance of the aforementioned molecular models in estimating nuclear spin–spin coupling constants by comparing their predictions to experimental data available in chloroform. The results and discussion presented in this study demonstrate that ANI-2x tends to predict stronger-than-expected hydrogen bonding and overstabilize global minima and shows problems related to inadequate description of dispersion interactions. Furthermore, while ANI-2x is a viable model for modeling in the gas phase, conventional force fields still play an important role, especially for condensed-phase simulations. Overall, this study highlights the strengths and weaknesses of each model, providing guidelines for the use and future development of force fields and machine learning potentials.

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Contributors

Author: Jonathan W. Essex

Author: Chris-kriton Skylaris

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