Check out our new collaborative paper on machine learning for nonadiabatic molecular dynamics published in @chemicalscience.rsc.org. It provides an overview of the current state-of-the-art and best practices. Thx to
@jwestermayr.bsky.social @stevenalopez.bsky.social @rcrespootero.bsky.social ...

I am super glad to announce! - Our first paper using machine learning for surface chemistry is out on arxiv! arxiv.org/abs/2509.14828

Thanks to all for the fantastic work!
@rhyanbarrett.bsky.social ,
@jwestermayr.bsky.social l,
@ralftonner.bsky.social al, and especially patrickmelix.bsky.social!

Had a great time at the NuMeriQS SFB retreat: joined a Q&A career session & had great discussion. Big thanks to Tom Frömbgen!

This week is packed: our Saxon Academy of Sciences symposium Mo/Tue, then off to the STC with 6 contributions (incl. a talk by @swesely.bsky.social). Exciting times ahead 🚀

Reposting welcome!

At #PsiK2025 today? Don’t miss Daniel’s talk “Towards time-dependent property predictions with deep equivariant neural networks” at 18:00 in Session B2a (Room C) - work with Tom Frömbgen, Barbara Kirchner & Martin Brehm!

#ML #CompChem #TheoretialChemistry
@dbitterlich.bsky.social

In case you are at #psik25 make sure to visit @dbitterlich.bsky.social talking about time-dependency in #ML predictions for vibrational spectroscopy! Now at 6pm in room C! First talk during his PhD - Could not be prouder to work with such talented people. #compchem

Big congrats to @alexanderfeige.bsky.social for winning a poster prize at the international school for crystallography using machine learning for electron diffraction! ☺️🎉 in collaboration with @stockholm-uni.bsky.social

When you combine #machinelearning and #compchem, you need to start worrying at the QM details within your ML architecture. We use our indirect Hamiltonian framework and pySCFAD to explore the enormous design space arxiv.org/abs/2504.01187

@jwestermayr.bsky.social talks about how to take help from #ML in modeling #ASDep at @asd2025leipzig.bsky.social

Hey, I’m Robin, a PhD student in ML and chemistry at Leipzig University. I joined the Westermayr group in 2024. My work focuses on the application of generative machine learning for the targeted design of molecular systems.
@robincurth.bsky.social
#CompChem #ML #TheoreticalChemistry

📢 Excited to share another great work by @rhyanbarrett.bsky.social on machine learning (MACE) for extended systems in both, ground and excited states ☀️ 🎉 For this work, we made use of the multipole expansion and integrated it into the MACE framework & tested transferability arxiv.org/abs/2502.21045

I am pleased to announce a preprint of another one of my papers on arxiv with Johannes Dietschreit and Julia Westermayr on: Incorporating Long-Range Interactions via the Multipole Expansion into Ground and Excited-State Molecular Simulation: arxiv.org/abs/2502.21045

Particularly happy to share this preprint with Christoph Ortner by @rhyanbarrett.bsky.social, where we introduce X-MACE: MACE for excited states 🔆- towards transferability, enabling the transfer from the ground state to excited states. Check it out: arxiv.org/abs/2502.12870

Internship successfully defended! Congrats to our students Sophia and Fahim! 🎉
Their research topics were "ML for Time Series Classification" and "Large Language Models for the Prediction of Reaction Yields". #CompChem #ML #TheoreticalChemisty #WestermayrGroup

Hi, I’m Rhyan, a PhD student in ML & chemistry at Uni Leipzig and the first PhD in the Westermayr group (since 2022). I combine quantum mechanics & ML to model excitation energies, spectra, and design functional organic molecules. @rhyanbarrett.bsky.social #CompChem #ML #TheoreticalChemistry

We are happy to welcome Giulia Giugliano from the NanoBio Interface Lab in Bologna to our group! 🎉 She is joining us for a 6-month research stay, and we look forward to collaborating and exchanging ideas.

#CompChem #ML #TheoreticalChemistry #Welcome

We’re excited to announce that the Westermayr Group is now on Bluesky! 🎉

In the next few weeks, we will present an overview of each group member and their research area, stay tuned for updates!

@jwestermayr.bsky.social
#TheoreticalChemistry #MachineLearning #CompChem #WestermayrGroup