ArticleScience advances2025
Adapting hybrid density functionals with machine learning.
Article in Science advances, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- A Molecular "Thermometer" for Measuring Effective Non-Local Exchange.Journal of computational chemistry · 2026Article
- Data-Driven Learning of Optimal Position-Dependent Exact-Exchange Energy Density Mixing for Improved Density Functionals.The journal of physical chemistry. A · 2026Review
- Contemporary DFT: learning from traditional and recent trends for the development and assessment of accurate exchange-correlation functionals.Physical chemistry chemical physics : PCCP · 2026Review
- Generalized convolutional many-body distribution functional representations.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br.Scientific data · 2025Article
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Exact exchange contributions significantly affect electronic states, influencing covalent bond formation and breaking. Hybrid density functional approximations, which average exact exchange admixtures empirically, have achieved success but fall short of high-level quantum chemistry accuracy due to delocalization errors. We propose adaptive hybrid functionals, generating optimal exact exchange admixture ratios on the fly using data-efficient quantum machine learning models with negligible overhead. The adaptive Perdew-Burke-Ernzerhof hybrid density functional (aPBE0) improves energetics, electron densities, and HOMO-LUMO gaps in QM9, QM7b, and GMTKN55 benchmark datasets. A model uncertainty-based constraint reduces the method smoothly to PBE0 in extrapolative regimes, ensuring general applicability with limited training. By tuning exact exchange fractions for different spin states, aPBE0 effectively addresses the spin gap problem in open-shell systems such as carbenes. We also present a revised QM9 (revQM9) dataset with more accurate quantum properties, including stronger covalent binding, larger bandgaps, more localized electron densities, and larger dipole moments.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.