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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: preprint

Machine Learning in Chemistry, Method Development, News

Meet OMNI-P2x — the First Universal ML Potential for Excited States!

Pavlo Dral May 14, 2025 Tagged with AI, Aitomic, Aitomistic, excited states, ML, MLatom, nonadiabatic dynamics, preprint

Are universal machine learning potentials for excited states possible? Such a potential would be a major …

Meet OMNI-P2x — the First Universal ML Potential for Excited States! Read more →

Machine Learning in Chemistry, Method Development, News, Semiempirical Methods

ML-enhanced Fast and Interpretable Simulation of IR Spectra

Pavlo Dral Nov 8, 2024 Tagged with AI, IR, ML, MLatom, preprint

Theoretical IR (infrared) spectroscopy is a powerful tool for assisting chemical structure identification. However, approaches based on …

ML-enhanced Fast and Interpretable Simulation of IR Spectra Read more →

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