There are few questions in this SE about the advantages/disadvantages of machine-learned interatomic potentials in molecular dynamics, but there is not much discussion on how to make them. I thought it might a good question to ask:

How to construct a machine-learned interatomic potential for a system of our interest? (e.g., I am interested in studying deep eutectic solvents involving acetamide and lithium perchlorate).


1 Answer 1


I think this paper can help you:

Quantum neural networks force fields generation
Oriel Kiss, Francesco Tacchino, Sofia Vallecorsa and Ivano Tavernelli
Mach. Learn.: Sci. Technol. 3 035004 (2022)
DOI: 10.1088/2632-2153/ac7d3c


Accurate molecular force fields are of paramount importance for the efficient implementation of molecular dynamics techniques at large scales. In the last decade, machine learning (ML) methods have demonstrated impressive performances in predicting accurate values for energy and forces when trained on finite size ensembles generated with ab initio techniques. At the same time, quantum computers have recently started to offer new viable computational paradigms to tackle such problems. On the one hand, quantum algorithms may notably be used to extend the reach of electronic structure calculations. On the other hand, quantum ML is also emerging as an alternative and promising path to quantum advantage. Here we follow this second route and establish a direct connection between classical and quantum solutions for learning neural network (NN) potentials. To this end, we design a quantum NN architecture and apply it successfully to different molecules of growing complexity. The quantum models exhibit larger effective dimension with respect to classical counterparts and can reach competitive performances, thus pointing towards potential quantum advantages in natural science applications via quantum ML.

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    $\begingroup$ Interesting paper title! I published a paper 7 years ago with "quantum neural networks" in the title, far before it become such a popular term. It was still selected as an "Editor's pick" and for the journal cover too though :) $\endgroup$ Commented Dec 13, 2022 at 17:10

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