Great few days hosting Andy Sode Anker from DTU at Leipzig University. Inspiring discussions on linking ML-guided synthesis conditions, robotic nanoparticle synthesis, and automated synchrotron-data evaluation, plus great conversations throughout. #MachineLearning #Nanoparticles #Synchrotron

Great news from the group! 🎉
Sophia Wesely (@swesely.bsky.social) has been awarded a Kekulé Stipendium from the Fonds der Chemischen Industrie to fund their PhD project for the next three years.

Thanks as well to Leipzig University’s pre-doc programme for making the fellowship application possible!

Opportunities and Challenges of Machine Learning in Atomic Layer Deposition The integration of machine learning methods is transforming many areas of research by, for instance, accelerating molecular dynamics simulations and enabling improved prediction and optimization of ch...

Our new perspective "Opportunities and Challenges of Machine Learning in Atomic Layer Deposition" is out now!
Julia, Stacey Bent, and Ralf Tonner-Zech dive into how ML is reshaping ALD - and the roadblocks we still need to overcome to make it truly effective.

chemrxiv.org/engage/chemr...
#ML #ALD

Honored to host Prof. Xiaodong Zou at the WOI colloquium in Leipzig yesterday! 🔬 She traced electron crystallography’s evolution - from cRED to SerialED - with examples on zeolites, MOFs, COFs, and proteins. 🙌✨ #ElectronCrystallography #cRED #SerialED #Leipzig

Contributions of the Westermayr group at #STC2025 (Berlin):

🎤 Wed 12:10 – Sophia Wesely: "Exploring Excited-State Energy Landscapes with ML"

🖼 Posters: Mon #104 (Alexander Feige), Wed #78 (Robin Curth), Thu #82 (Daniel Bitterlich)

Join us for talks & posters!
#CompChem #ML #TheoreticalChemistry

Curious about AI & data science in the natural sciences - especially chemistry?

We’re offering a student assistant role starting October 2025 (up to 19 h/week). Students with a Bachelor’s or Master’s degree are welcome to apply.

Application deadline: 07 Sep 25

#AI #DataScience #Chemistry #Hiring

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

🎉 Congratulations to Sophia Wesely (@swesely.bsky.social) from our group and Franz Thiemann from the research group of Prof. Ralf Tonner-Zech @ralftonner.bsky.social) for receiving the Pre‑Doc Award from Leipzig University!

@unileipzig.bsky.social ! 👏
#CompChem #PhD #TheoreticalChemistry #ML

picture of Daniel Bitterlich

Hi, I'm Daniel, a PhD student in Julia Westermayr's group. I use ML to explore reaction mechanisms & simulate spectra in photocatalytic systems. Also, I keep our groups Linux infrastructure running. In my freetime I play fistball.

@dbitterlich.bsky.social

#ML #CompChem #TheoretialChemistry

We are happy to welcome Sascha Mausenberger from the González research group (University of Vienna) to our group! 🎉 Sascha is joining us for a research stay, and we look forward to collaborating and exchanging ideas.

#CompChem
#ML
#TheoreticalChemistry
#Welcome

Übersetzung

A big thank you to Bell Flavors & Fragrances for welcoming the students of our Machine Learning in Chemistry course and members of the Westermayr group to their production site in Leipzig!
We gained fascinating insights into the world of fragrance and flavor manufacturing!

#ML #Fragrance #Flavor

This week, our research group went on a retreat in Zingst at the Baltic sea.
Despite the occasional rain, we enjoyed scientific exchange, group activities, and great food. Thanks to everyone for the great energy and engagement!

#CompChem #ML #TheoreticalChemistry

Great turnout at our stand at the Lange Nacht der Wissenschaften!
Together with Bell Flavors & Fragrances GmbH we explored how AI can enhance scent perception.
Big thanks to @peter-fichtelmann.bsky.social for organizing & Bell Flavors and Fragrances GmbH for the fun ducks 🐥!

#FragranceAI #ML #LNdW

We were excited to host Jonny Proppe from @tu-braunschweig.de, who shared cutting-edge research on converting CO₂ into valuable functional molecules using machine learning, cheminformatics, and quantum chemistry.

#CO2Conversion #Sustainability #ML #QuantumChemistry #Cheminformatics #Innovation

Hi, I’m Peter, a PhD student in Julia Westermayr's group at Leipzig University. My research focuses on AI modelling of fragrance language and odor perception in cooperation with Bell Flavors and Fragrances GmbH.
@peter-fichtelmann.bsky.social

#ML #Fragrance #Bellflavorsandfragrances

Picture of Alex

I'm Alex, a PhD student in Julia Westermayr's group at Leipzig University since 2024, collaborating with Xiaodong Zou’s group at Stockholm University. I use machine learning to enhance electron diffraction data and refine crystal structures.
@alexanderfeige.bsky.social
#ML #ED #CrystalStructures

🎓 2 PhD Positions @scadsai.bsky.social
Join "Learning to Explain: Inference of Chemical Reaction Mechanisms"
under Prof. Dr. Julia Westermayr & Prof. Dr. Peter F. Stadler

📍 Leipzig | 75% TV-L E13 | Start: Fall 2025

🔗 Apply: scads.ai/about-us/job... (T14.1 & T14.2)

#PhDPosition #ML #CompChem

Picture of Robin

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

Incorporating Long-Range Interactions via the Multipole Expansion into Ground and Excited-State Molecular Simulations Simulating long-range interactions remains a significant challenge for molecular machine learning potentials due to the need to accurately capture interactions over large spatial regions. In this work...

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

Check out my paper on arxiv with Christoph Ortner and
Julia Westermayr introducing a Transferable Machine Learning Potential for Excited States using DeepSets:

lnkd.in/eq5uBcXm

#ChemistryAI #ML #CompChem

🚀 New preprint alert!

We've just released our latest work, a collab with Prof. Ueberschär (Magdeburg Univ.) on Machine Learning for Identifying Tumbling Elements in Cheer Sports!
@swesely.bsky.social @robincurth.bsky.social

🔗 Read it here: www.preprints.org/manuscript/2...

#ML #SportsAI

Giulia during her introduction talk

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

Picture of Rhyan

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

Sophia during her talk

Fahim during his talk

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

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