New manual for MLatom@XACS
We are happy to announce that our brand-new manual for MLatom@XACS is now online at http://mlatom.com/manual/. Our …
Author: Pavlo Dral
The Newton-X platform for surface hopping and nuclear ensembles
Mario Barbatti, his group and collaborators published an update on Newton-X – a popular open-source platform…
Book “Quantum Chemistry in the Age of Machine Learning”
The book “Quantum Chemistry in the Age of Machine Learning” guides aspiring beginners and specialists in …
Book “Quantum Chemistry in the Age of Machine Learning” Read more →
Tutorial on ML in CECAM school MLQCDyn featuring MLatom@XACS
MLatom@XACS team introduced how to use machine learning in chemistry in the CECAM Machine Learning and Quantum …
Tutorial on ML in CECAM school MLQCDyn featuring MLatom@XACS Read more →
Materials design with MLatom for ammonia separation and storage
We used our MLatom package to develop a machine learning approach for designing materials based on …
Materials design with MLatom for ammonia separation and storage Read more →
Congratulations to Bao-Xin Xue with the defense of his Master thesis!
The man behind machine learning-nuclear ensemble approach graduated! Congratulations to Baoxin, my very first graduate student! …
Congratulations to Bao-Xin Xue with the defense of his Master thesis! Read more →
Plenary lecture at ANSCSE25
It has been a great pleasure to give a plenary lecture at the 25th International Annual …
MLatom joins Xiamen Atomistic Computing Suite
We are very happy to announce that MLatom joins Xiamen Atomistic Computing Suite (XACS) which allows …
AIQM1 paper is top 25 most downloaded Nature Communications articles in chemistry and materials sciences published in 2021
Our AIQM1 paper is one of the 25 most downloaded Nature Communications articles in chemistry and …
Open post-doc position
The group of Associate Professor Pavlo O. Dral is looking for a post-doc with a proven …