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Dr. Pavlo O. Dral
Computer Chemistry
Tag: JCTC
Details on OMx Methods
Details about theory and implementation of up-to-now most advanced semiempirical quantum-chemical methods are published.
Correcting Differences with Machine Learning
Pavlo Dral
Posted in Machine Learning in Chemistry, Method Development, News, Semiempirical Methods
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In our recent study, we propose using machine learning (ML) to correct differences in properties calculated at two quantum chemical (QC) methods with different accuracy. In the Δ-ML approach ML model is trained on differences between some property calculated at…
Machine Learning of Semiempirical Parameters
Pavlo Dral
Posted in Machine Learning in Chemistry, Method Development, News, Semiempirical Methods
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We propose using machine learning (ML) for improving semiempirical Hamiltonian. Given sufficiently large training set ML can be used to correct parameters of semiempirical quantum chemical (SQC) method individually for any target molecule. Such automatic parametrization technique (APT) stands in…
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