A stable axially chiral radical cation of dithia-bridged hetero[4]helicene has been synthesized and analyzed using experimental and theoretical methods.
Dr. Pavlo O. Dral
Computer Chemistry
Tag: B3LYP
Correcting Differences with Machine Learning
Pavlo Dral
Posted in Machine Learning in Chemistry, Method Development, News, Semiempirical Methods
—
1 Comment ↓
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…
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.
© 2019
Dr. Pavlo O. Dral
Top