westermayrgroup

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