Roundup of 2025
The end of the year is a good point to pause and look back on what …
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JPCL: A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors
Just published in JPCL, an accurate approach for machine learning nonadiabatic coupling vectors! The story behind …
📢 New: Free Academic Access to Computational Chemistry & AI (July 2025 Edition)
We’re glad to share that, following multiple requests, the July 2025 Edition of the hands-on online …
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Linux AI Platform Engineer Opening in Nicolaus Copernicus University in Toruń, Poland
Institution: Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toruń. Duration: …
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Two Postdoc Openings at Nicolaus Copernicus University in Toruń, Poland
Institution: Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toruń. Duration: …
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Training and using machine learning potentials with MLatom@XACS
MLatom@XACS is a powerful tool for training and using machine learning potentials. It supports a wide …
Training and using machine learning potentials with MLatom@XACS Read more →
Prof. Pavlo O. Dral joins the Editorial Board of the new journal “Artificial Intelligence Chemistry”
Artificial Intelligence Chemistry, a new chemical journal launched by Elsevier, with international peer review and online …
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 →
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 →