Chiheb Ben Mahmoud1, Zakariya El-Machachi1, Krystian A Gierczak1

  • 1Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford Oxford OX1 3QR UK chiheb.benmahmoud@chem.ox.ac.uk.

Digital discovery
|October 23, 2025
PubMed
概括

这项研究评估了机器学习的原子间潜力 (MLIP) 模型GO-MACE-23的可转移性,从石墨烯氧化物到分子化学. 结果显示了分子和反应的零射击概括的局限性,为未来的MLIP开发提供了信息.

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