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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: APT

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

Correcting Differences with Machine Learning

Pavlo Dral Apr 13, 2015 Tagged with APT, B3LYP, G4MP2, JCTC, ML, PM7, QC

In our recent study, we propose using machine learning (ML) to correct differences in properties calculated …

Correcting Differences with Machine Learning Read more →

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

Machine Learning of Semiempirical Parameters

Pavlo Dral Apr 4, 2015 Tagged with APT, JCTC, ML, OM2, SQC

We propose using machine learning (ML) for improving semiempirical Hamiltonian. Given sufficiently large training set ML …

Machine Learning of Semiempirical Parameters Read more →

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