About the Workshop
This workshop brings together researchers developing and applying general-purpose machine-learned force fields for atomistic simulations in chemistry and materials science. Through lectures, tutorials, and hands-on sessions, participants will explore the theoretical foundations of symmetry-aware models, practical approaches to training and validation, and strategies for deploying robust force fields in research workflows. The goal is to deepen understanding, encourage broader adoption, and foster a collaborative community around data-driven force fields.
Where
On-site and online event
University of Luxembourg, Luxembourg
Sessions Overview
This workshop includes interactive formats designed to foster discussions and collaboration:
- Invited Talks: Presentations by experts on MLFF theory and applications.
- Hands-on Sessions: Practical exercises for implementing and applying MLFFs in molecular and materials simulations.
- Poster Session: An interactive space to showcase ongoing research and spark collaborations.
Invited Speakers
Prof. Dr. Klaus-Robert Müller
Technical University of Berlin, Germany
Prof. Dr. Gábor Csányi
University of Cambridge,
United Kingdom
Dr. Stefan Chmiela
Technical University of Berlin, Germany
Dr. Leonardo Medrano Sandonas
Dresden University of Technology, Germany
Dr. Yury Lysogorskiy
ICAMS, Ruhr University Bochum, Germany
Ilyes Batatia
University of Cambridge,
United Kingdom
Arslan Mazitov
EPFL, Switzerland
Other Speakers
Prof. Dr. Alexandre Tkatchenko
Université de Luxembourg, Luxembourg
Dr. Adil Kabylda
Université de Luxembourg, Luxembourg
Tobias Henkes
Université de Luxembourg, Luxembourg
Sergio Suárez Dou
Université de Luxembourg, Luxembourg
Dr. Florian Bruenig
Université de Luxembourg, Luxembourg
Dr. Miguel Gallegos
Université de Luxembourg, Luxembourg
Workshop Schedule
Click a talk, keynote or hands-on session to view its details.
Day 1 – Foundations (July 13):
Introduction to Machine Learning Force Fields
Morning: Campus Limpertsberg | Afternoon: Campus Belval
Opening Session
Prof. Alexandre Tkatchenko
(BS 0.03) Auditoire - 136
Opening Keynote — Machine Learning Meets Quantum Chemistry
Prof. Dr. Klaus-Robert Müller
(BS 0.03) Auditoire - 136
Talk — Implicit Machine Learning Force Fields Accelerate Molecular Dynamics Simulations
Dr. Stefan Chmiela
(BS 0.03) Auditoire - 136
Coffee Break
(BS 0.03) Auditoire - 136
Talk — Graph Atomic Cluster Expansion For Foundational Machine Learning Interatomic Potentials
Dr. Yury Lysogorskiy
(BS 0.03) Auditoire - 136
Talk — Foundation Models For Materials And Molecules
Prof. Dr. Gábor Csányi
(BS 0.03) Auditoire - 136
Lunch Break & Transfer to Campus Belval
Hands-on Session — Tutorial On How To Train And Use The MACE Interatomic Potentials
Ilyes Batatia
MSA 4.500
Coffee Break
AREA A+B, 3rd floor
Hands-on Session — Tutorial On How To Train And Use The MACE Interatomic Potentials (continued)
Ilyes Batatia
MSA 4.500
Day 2 – Applications (July 14):
MLFFs for Materials & Molecular Systems
All day: Campus Belval
Talk — Quantum (Bio)Molecular Simulations With Machine Learning Force Fields
Dr. Adil Kabylda
MSA 3.330 (auditorium)
Talk — From Materials To Molecular Design: Machine Learning Potentials For Predictive Atomistic Modeling
Dr. Leonardo Medrano Sandonas
MSA 3.330 (auditorium)
Coffee Break
AREA A+B, 3rd floor
Talk — Unconstrained Universality In Machine Learning Interatomic Potentials
Arslan Mazitov
MSA 3.330 (auditorium)
Lunch Break (on your own)
Hands-on Session — Accelerated Molecular Discovery With JAX-MLFFs: Enhanced Sampling, Conformational Analysis, And IR Spectroscopy
Tobias Henkes & Sergio Suárez Dou
MSA 4.500
Coffee Break
AREA A+B, 3rd floor
Hands-on Session — Accelerated Molecular Discovery With JAX-MLFFs: Enhanced Sampling, Conformational Analysis, And IR Spectroscopy (continued)
Tobias Henkes & Sergio Suárez Dou
MSA 4.500
Day 3 – Outlook (July 15):
State of the Art, Challenges & Emerging Trends
All day: Campus Limpertsberg
Talk — Recent Progress In SO3LR
Dr. Florian Bruenig & Dr. Miguel Gallegos
(BS 0.03) Auditoire - 136
Closing Keynote — Challenges For General-Purpose MLFFs
Prof. Alexandre Tkatchenko
(BS 0.03) Auditoire - 136
Coffee Break
(BS 0.03) Auditoire - 136
Round Table: Future Directions
(BS 0.03) Auditoire - 136
Booklet of Abstracts
All keynote, talk, hands-on and poster abstracts in a single document
Browse the complete booklet below — every keynote, talk, hands-on session and poster contribution in a single document.
Can’t see the document above? Open it in a new tab.
Online Posters
Browse the participants’ posters, ask questions and join the discussion
Click any poster to open it in full and leave a question or comment for the author.
Conference Venues
The workshop takes place across two University of Luxembourg campuses
Campus Limpertsberg
Day 1 (morning) & Day 3
Bâtiment des Sciences (BS),
162a Av. de la Faiencerie,
1511 Limpertsberg, Luxembourg
Room: (BS 0.03) Auditoire - 136 (talks & breaks)
Campus Belval
Day 1 (afternoon) & Day 2
Maison du Savoir (MSA),
2, Place de l'Université,
4365 Esch-sur-Alzette, Luxembourg
Rooms: MSA 3.330 (auditorium — talks), MSA 4.500 (hands-on), AREA A+B, 3rd floor (catering & posters)
Plan your trip in Luxembourg: mobiliteit.lu
Getting Around & Lunch
Where to eat near each campus, and how to travel between Limpertsberg and Belval
Around Campus Limpertsberg
Bâtiment des Sciences, 162a Av. de la Faiencerie, Luxembourg City.
Around Campus Belval
Maison du Savoir, 2 Place de l'Université, Esch-sur-Alzette.
Travelling between the two campuses
The two campuses are about 20 km apart (~30–45 min). Public transport is free across the whole country — no ticket needed.
Limpertsberg → Belval
- Take the tram (or walk) from Limpertsberg down to Luxembourg Gare Centrale.
- Board a CFL train towards Esch/Pétange and alight at Belval-Université (~25 min). The station is right at the campus.
Belval → Limpertsberg
- From Belval-Université take a CFL train towards Luxembourg and alight at Gare Centrale (~25 min).
- Take the tram from the station up to Limpertsberg (Faïencerie / Theater stops).
Plan any journey in Luxembourg: mobiliteit.lu
Hotels
A non-exhaustive suggestion of nearby hotels
Sponsors
Registration
Registration is now closed.
Poster Abstract Submission
Poster abstract submission is now closed.
For any inquiries, please contact mlff.workshop@uni.lu.
Our Team
Prof. Dr. Alexandre Tkatchenko
Université de Luxembourg
Camilo Prada
Université de Luxembourg
Dr. Miguel Gallegos
Université de Luxembourg
Dr. Adil Kabylda
Université de Luxembourg
Dr. Florian Bruenig
Université de Luxembourg
Sergio Suárez Dou
Université de Luxembourg