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 …
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Machine Learning in Chemistry
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 …
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One-Shot Trajectory Learning of Open Quantum Systems Dynamics
In the work published in the Journal of Physical Chemistry Letters, we have proposed a one-shot trajectory …
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Plenary lecture at ANSCSE25
It has been a great pleasure to give a plenary lecture at the 25th International Annual …
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 …