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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: npj Comput. Mater.

Machine Learning in Chemistry, Method Development, News

npj Comput. Mater.: Efficient Machine Learning Protocol For Accelerating Trajectory Surface Hopping Dynamics

Pavlo Dral Jun 1, 2025 Tagged with active learning, excited states, ML, MLatom, nonadiabatic dynamics, npj Comput. Mater., publications

Our recent article in npj Computational Materials presents an efficient ML protocol for accelerating trajectory surface …

npj Comput. Mater.: Efficient Machine Learning Protocol For Accelerating Trajectory Surface Hopping Dynamics Read more →

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