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 …
Toward Chemical Accuracy in Predicting Enthalpies of Formation with General-Purpose Data-Driven Methods
In our work published in the Journal of Physical Chemistry Letters, we investigate the performance of …
Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics
In the work published in Nature Communications, we have developed a blazingly fast artificial intelligence (AI)-based …
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 …
Speeding up quantum dissipative dynamics of open systems with kernel methods
In the work published in New Journal of Physics, we combine machine learning (ML) with the …
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VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces
We report global potential energy surfaces (PESs) database VIB5 of 5 molecules of astrophysical interest which …
Open post-doc position
The group of Associate Professor Pavlo O. Dral is looking for a post-doc with a proven …
Artificial intelligence makes accurate quantum chemical simulations more affordable
We have developed artificial intelligence-enhanced quantum mechanical method 1 (AIQM1), which can be used out of …
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SMLQC-2021 is over. Viva SMLQC!
Symposium on Machine Learning in Quantum Chemistry 2021 (SMLQC-2021) has been a huge success with many …