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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: Chem. Sci.

Machine Learning in Chemistry, News

Chemical Science: “AIQM2: Organic Reaction Simulations Beyond DFT”

Pavlo Dral Aug 15, 2025 Tagged with AI, AIQM, Chem. Sci., ML, publications, reaction, reaction mechanism, UAIQM

AIQM2 got published in Chemical Science! This ML method’s high speed, competitive accuracy, and robustness enable …

Chemical Science: “AIQM2: Organic Reaction Simulations Beyond DFT” Read more →

Machine Learning in Chemistry, News

Which Machine Learning Potential to Choose?

Fuchun Ge Sep 16, 2021 Tagged with Chem. Sci., ML, ML benchmark, MLatom, publications

Lost in the sea of all machine learning potentials? Our overview and recommendations based on balanced …

Which Machine Learning Potential to Choose? Read more →

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