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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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Author: Yifan Hou

Machine Learning in Chemistry, Method Development

JCTC: Physics-informed active learning for accelerating quantum chemical simulations

Yifan Hou Oct 3, 2024 Tagged with active learning, JCTC, ML, MLatom, publications

Recently, we published a paper in JCTC about the end-to-end physics-informed active learning with data-efficient construction of machine …

JCTC: Physics-informed active learning for accelerating quantum chemical simulations Read more →

(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 →

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