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Dral's Group AI-enhanced computational chemistry | LOOKING FOR POSTDOCS WITH DIFFERENT EXPERTISE (QM AND ML METHOD DEVELOPMENT, SOLID-STATE MEHOD DEVELOPMENT, APPLICATIONS AND MORE)

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Tag: PES

(p)KREG Models for Accurate Molecular Potential Energy Surfaces

Machine Learning in Chemistry, News

(p)KREG Models for Accurate Molecular Potential Energy Surfaces

Yifan Hou Jun 1, 2023 Tagged with JCTC, KREG, KRR, ML, MLatom, MLP, PES, publications

We improved (p)KREG models for an accurate representation of molecular potential energy surfaces (PESs) by including …

(p)KREG Models for Accurate Molecular Potential Energy Surfaces Read more →

Electronic Structure Calculations, Machine Learning in Chemistry, News

VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces

Lina Zhang Mar 14, 2022 Tagged with database, dataset, PES, publications, Sci. Data

We report global potential energy surfaces (PESs) database VIB5 of 5 molecules of astrophysical interest which …

VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces Read more →

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