Which Machine Learning Potential to Choose?
Lost in the sea of all machine learning potentials? Our overview and recommendations based on balanced …
Welcome New Members of Our Group!
Fuchun Ge, Ran Wang, and Linqiang Wei join our group starting this month. Welcome! Fuchun officially …
Open PhD and Master Positions in 2022
The group of Dr. Pavlo Dral in College of Chemistry and Chemical Engineering at Xiamen University …
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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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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