Roundup of 2025
The end of the year is a good point to pause and look back on what …
Author: Pavlo Dral
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 …
Chemical Science: “AIQM2: Organic Reaction Simulations Beyond DFT”
AIQM2 got published in Chemical Science! This ML method’s high speed, competitive accuracy, and robustness enable …
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📢 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: …
Linux AI Platform Engineer Opening in Nicolaus Copernicus University in Toruń, Poland Read more →
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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npj Comput. Mater.: Efficient Machine Learning Protocol For Accelerating Trajectory Surface Hopping Dynamics
Our recent article in npj Computational Materials presents an efficient ML protocol for accelerating trajectory surface …
Meet OMNI-P2x — the First Universal ML Potential for Excited States!
Are universal machine learning potentials for excited states possible? Such a potential would be a major …
Meet OMNI-P2x — the First Universal ML Potential for Excited States! Read more →
Postdoc for AI-enhanced atomistic simulations in Dral’s group
The Dral’s group is seeking an outstanding postdoc for AI-enhanced atomistic simulations. The position is a …
Postdoc for AI-enhanced atomistic simulations in Dral’s group Read more →
Highlights of the Year 2024! Last Weekly Update?
Another year flew by like a comet. And what a year it was! This year was …
Highlights of the Year 2024! Last Weekly Update? Read more →