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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: JCP

Semiempirical Methods

Editorial on the Special Topic “Modern semiempirical methods” published in JCP

Pavlo Dral Jan 31, 2024 Tagged with editorial, JCP, ML, SQC

Our editorial on the Special Topic “Modern semiempirical methods” was published in JCP. We overview contributions …

Editorial on the Special Topic “Modern semiempirical methods” published in JCP Read more →

Evaluating AIQM1 on Reaction Barrier Heights
Machine Learning in Chemistry, News

Evaluating AIQM1 on Reaction Barrier Heights

Yaohuang Huang Feb 10, 2023 Tagged with AIQM1, benchmark, JCP, ML, reactions, SQC

In our work published in the Journal of Chemical Physics, we investigate the performance of AIQM1 on …

Evaluating AIQM1 on Reaction Barrier Heights Read more →

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