MLatom 2: Introducing a Platform for Atomistic Machine Learning
We are happy to introduce MLatom 2: a major release of our integrative platform for user-friendly …
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News
Review on Machine Learning for Molecular Excited States
In our Review “Molecular excited states through a machine learning lens” in Nature Reviews Chemistry, we provide …
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32nd CCS Congress Poster Download Link
Download the poster by Bao-Xin Xue about Machine Learning for Absorption Cross Sections:
Machine Learning for Absorption Cross Sections
Paper Bao-Xin Xue, Mario Barbatti*, Pavlo O. Dral*, Machine Learning for Absorption Cross Sections, J. Phys. Chem. A 2020, 124, 7199–7210. DOI: 10.1021/acs.jpca.0c05310.Preprint …
Investigation of Application Potential of Diazapentacene Derivatives in Organic Field-Effect Transistors
Diazapentacene derivatives were synthesized and investigated for their potential application in organic field-effect transistors, with one …
Chapter on Machine Learning in Quantum Chemistry in a Tutorial Way
My book chapter shows in a tutorial way how to use machine learning to assist quantum …
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Theory Untangles Fascinating Properties of Spiro-Compounds
Theory was instrumental in rationalizing complex photophysical phenomena experimentally observed for a series of spiro-bridged heterotriangulenes …
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hML: Hierarchical Machine Learning for PESs
We introduced hierarchical machine learning (hML) approach for building highly accurate potential energy surfaces from multiple …
Perspective on Machine Learning in Quantum Chemistry
My perspective on the state-of-the-art of machine learning in quantum chemistry and outlook for future developments …
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Stable Triphenylamine Radical Cation
New alternative to “magic blue” — a standard oxidant in organic chemistry — has been prepared …