Unlocking the Predictive Power of Quantum-Inspired Representations for Intermolecular Properties in Machine Learning

Research Funded by the Spanish Ministerio de Economía y Competitividad (Project: CTQ2017-87773-P/AEI/FEDER), and the Spanish Ministerio de Ciencia e Innovación (Projects PID2020-117803GB-I00 and CEX2021-001202-M). The authors also acknowledge support from project grant 2021SGR00354 funded by the Generalitat de Catalunya. R.S. acknowledges a predoctoral FPI grant from MINECO under grant agreement CTQ2017-87773-P, and S.V. acknowledges Generalitat de Catalunya for a Beatriu de Pinós grant (BP00043).

Dataset associated with the manuscript entitled "Unlocking the Predictive Power of Quantum-Inspired Representations for Intermolecular Properties in Machine Learning". See Readme file (markdown format) for details on how the data is structured in the "database" file.

Related Organizations

University of Barcelona
Spain

Keywords

Machine Learning, Molecular Representations, Molecular Magnetism, Quantum Chemistry

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