Supplementary Material

AIP Publishing 2026 Open access

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Authors: AIP Admin, Sanggyu Chong, Tong Jiang, Michelangelo Domina, Filippo Bigi, Federico Grasselli, Joonho Lee, Michele Ceriotti
DOI: 10.60893/figshare.jcp.31095790
Cited by: 0

Abstract

A supplementary PDF document containing further details of the ab initio calculations, RMSE values, and results of additional experiments with variations in the dataset, baseline energy E1, and ML model hyperparameters.

Fields of Study & Subjects

Machine Learning in Materials Science Advanced Chemical Physics Studies Computational Drug Discovery Methods

Publication details

Journal / source
AIP Publishing
Publication date
1 January 2026
Language
EN