We are happy to introduce MLatom 2: a major release of our integrative platform for user-friendly atomistic machine learning. It includes many more features and is further optimized for efficiency. Detailed overview of MLatom 2 is given in our contribution …
Author: Pavlo Dral
In our Review “Molecular excited states through a machine learning lens” in Nature Reviews Chemistry, we provide insights and highlight challenges of the rapidly growing field of machine learning for excited-states simulation and analysis.
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 derivative showing a rare n-type behavior. The blog post written by Wudi Yang and Shuang Zhang and edited by Pavlo Dral. Organic field-effect transistors …
My book chapter shows in a tutorial way how to use machine learning to assist quantum chemistry research.
Theory was instrumental in rationalizing complex photophysical phenomena experimentally observed for a series of spiro-bridged heterotriangulenes in solution and their aggregates.
We introduced hierarchical machine learning (hML) approach for building highly accurate potential energy surfaces from multiple Δ-ML models, each trained on semi-automatically defined training points.
My perspective on the state-of-the-art of machine learning in quantum chemistry and outlook for future developments was published in J. Phys. Chem. Lett.
New alternative to “magic blue” — a standard oxidant in organic chemistry — has been prepared and its properties were rationalized computationally.
A post-doctoral position is open in the group of Dr. Pavlo Dral in College of Chemistry and Chemical Engineering at Xiamen University for the development of cutting-edge machine learning and quantum chemistry methods. The earliest starting date is January 2020. …
I am happy to announce that I am joining Xiamen University as an Associate Professor.