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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: reaction mechanism

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

JOC: Surprising dynamics phenomena in the Diels–Alder reaction of C₆₀ uncovered with AI

Pavlo Dral Oct 17, 2024 Tagged with DFT, JOC, MLatom, publications, reaction, reaction mechanism

Recently, we published a paper in JOC about the surprising dynamics phenomena in the Diels–Alder reaction …

JOC: Surprising dynamics phenomena in the Diels–Alder reaction of C₆₀ uncovered with AI Read more →

Tag: reaction mechanism

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

JOC: Surprising dynamics phenomena in the Diels–Alder reaction of C60 uncovered with AI

JOC: Surprising dynamics phenomena in the Diels–Alder reaction of C₆₀ uncovered with AI