Roundup of 2025
The end of the year is a good point to pause and look back on what happened in the past year. For me, it was certainly one of the busiest years, full of events. We have got two new babies …
Category: Uncategorized
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 this work is very long, going back many years. When we were developing ML-driven FSSH, we noticed that learning NACs always has worse R^2 …
📢 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 course Computational Chemistry & AI by Pavlo O. Dral is now available free of charge for academic users. 🎓 đź“š The first edition (June …
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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 ToruĹ„. Duration: 1–3 years. We are looking for a Linux AI Platform Engineer to work on projects at the intersection of AI, quantum chemistry, and software …
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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 ToruĹ„. Duration: 1–3 years. We are looking for two excellent postdocs for projects on the intersection of AI, quantum chemistry, and software engineering in the dynamic, …
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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 variety of representative potentials. These potentials include: You can train and optimize the hyperparameters of these machine learning potentials using flexible options. We also …
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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 open access, is now officially open to submissions. MLatom founder and XACS co-founder Professor Pavlo O. Dral joins the Editorial Board of this new …
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 this exciting field by covering topics ranging from basic concepts to comprehensive methodological details in machine learning, quantum chemistry, and their combinations in a …
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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! We wish him best of luck in his future endeavors!