Author: Pavlo Dral

Correcting Differences with Machine Learning

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

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Machine Learning of Semiempirical Parameters

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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National Wealth and High-Quality Research

In a response to my previous post “Geography of High-Quality Science” Rasmus Persson has raised an interesting question: to what extent does or does not national GDP correlate with the “research output”? Here I try to answer it and analyze

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Geography of High-Quality Science

Nature publishing group introduced Nature Index at the end of 2014. This index is essentially a collection of author affiliations mentioned in the research papers published in 68 selected high-quality journals. Nature index can be used (and respective tools are

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New 1D Coordination Polymers

In our study we reported synthesis, and experimental and theoretical characterization of new one-dimensional coordination polymers. Research article “Multiply Bonded Metal(II) Acetate (Rhodium, Ruthenium, and Molybdenum) Complexes with the trans-1,2-Bis(N-methylimidazol-2-yl)ethylene Ligand” (DOI: 10.1021/ic501435a) was published on November 13th in the

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Data Set with 134 Kilo Molecules

If you need really huge data set to test your methods, then our data set with 133,885 species is one of the best choices. You can download it in figshare.

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The Unrestricted Local Properties

Did you know that the reactivity of alkyl radicals towards H-abstraction is related to their electron accepting properties? And that alkyl cations are much more reactive than alkyl radicals for the same reason? The same tool that clearly visualizes these

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