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Peer-Reviewed Publication
J Chem Inf Model2025;65(17):8980-8999.September 8, 2025Journal Article

Basic Stability Tests of Machine Learning Potentials for Molecular Simulations in Computational Drug Discovery.

Kavindri Ranasinghe1,2, Adam L Baskerville2, Geoffrey P F Wood1,2, Gerhard König1,2
1Recursion, Schrödinger Building, Oxford Science Park, Oxford OX4 4GE, U.K.
2Exscientia, Schrödinger Building, Oxford Science Park, Oxford OX4 4GE, U.K.
PubMed DOI

Abstract

Neural network potentials trained on quantum-mechanical data can calculate molecular interactions with relatively high speed and accuracy. However, not all neural network potentials are suitable for molecular simulations, as they might exhibit instabilities, nonphysical behavior, or lack accuracy. To assess the reliability of neural network potentials, a series of tests is conducted during model t…

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