We have developed artificial intelligence-enhanced quantum mechanical method 1 (AIQM1), which can be used out of …
Artificial intelligence makes accurate quantum chemical simulations more affordable Read more →
Lost in the sea of all machine learning potentials? Our overview and recommendations based on balanced …
We are happy to introduce MLatom 2: a major release of our integrative platform for user-friendly …
MLatom 2: Introducing a Platform for Atomistic Machine Learning Read more →
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 …
My book chapter shows in a tutorial way how to use machine learning to assist quantum …
Chapter on Machine Learning in Quantum Chemistry in a Tutorial Way Read more →
We introduced hierarchical machine learning (hML) approach for building highly accurate potential energy surfaces from multiple …
My perspective on the state-of-the-art of machine learning in quantum chemistry and outlook for future developments …
Perspective on Machine Learning in Quantum Chemistry Read more →
The mathematical and implementation details of the techniques available in MLatom: A Package for Atomistic Simulations …
MLatom 1.0 release of my package for atomistic simulations with machine learning is now available.