Machine Learning Potentials: from interfaces to solution

A 4-Day Hands-on Tutorial Workshop

 

We are happy to announce “MLPfits 2026”, a 4-day hands-on Tutorial Workshop on training and using machine learning potentials for large-scale atomistic simulations in chemistry and materials science.

Dates: March 2-5, 2026 (anticipated start: March 2, 9 am, end: March 5, 4 pm)

Place: Ruhr-Universität Bochum, Germany (onsite only)

Scope of the Workshop

In recent years, Machine Learning Potentials (MLPs) have attracted a lot of attention and many different methods have been proposed to date. By training on datasets derived from accurate quantum mechanical calculations, MLPs can approximate the complex multidimensional potential energy surface with ab initio accuracy while yielding energies and forces at drastically reduced computational costs enabling large-scale simulations.

The aim of the workshop is to familiarize researchers with the background and application of two important families of machine learning potentials:

1. HDNNP: We will cover different generations of high-dimensional neural network potentials (HDNNP) based on the Behler Parrinello method. Next to efficient second-generation HDNNPs, also HDNNPs of the third and fourth generation including long-range interactions in their new implementation in the RuNNer2.0 code will be covered.

2. ACE and GRACE: We will present the Atomic Cluster Expansion (ACE) and its generalization to graph basis functions (GRACE). We will introduce the methods, their basis and relation to other models, including derivation of equivariant message passing neural networks and discussion of extensions to other atomic properties. We will train GRACE models, demonstrate their applications and work towards finetuning of foundational GRACE interatomic potentials.

Further, we will discuss strategies for the validation of machine learning interatomic potentials.

Registration:

The workshop is free of charge. If you would like to participate in the workshop, please send an email to:

E-mail: potentials@icams.rub.de

In your email, please include:

• your full name
• contact details (affiliation, city and country)
• a few lines on your background and motivation for attending the workshop
• dietary requirements

Note on data privacy (GDPR): By sending your registration email, you agree that we collect and process your data. Your data will be stored securely and only used for the purpose of organizing the workshop. It will not be shared with third parties. You have the right to access, rectify, or request deletion of your data at any time.

The deadline for registration is 31. December 2025. We may extend the deadline if there are still places available after 31. December. 

It may be possible that we will receive more registrations than we can accommodate. In this case, we will select participants based on the motivation letter provided by email.

We will confirm your participation in the beginning of January.

Workshop Program

The program of the workshop will be announced in early 2026.

 

We are looking forward to welcoming you to Bochum,

Jörg Behler and Ralf Drautz

 

 

We are grateful to the Sponsors of the Workshop:

            

 

 

Previous Organized Meetings

Workshop
"From Electrons to Phase Diagrams"
(with Ralf Drautz, Jörg Neugebauer, Karsten Albe)
Ruhr-Universität Bochum, 8.-10. June 2022

ICASEC Summer School
"Virtual Summer School on Theoretical Methods for Energy Conversion"
(with Ricardo Mata, Alec Wodtke)
Göttingen, 14.-16. June 2021

Workshop
"Developing High-Dimensional Potential Energy Surfaces – From the Gas Phase to Materials"
(with Joel Bowman, Sascha Kandratsenka)
Göttingen, April 24-26, 2019

Conference
"52nd Symposium for Theoretical Chemistry"
(with Dominik Marx, Christof Hättig, Michael Römelt, Lars Schäfer)
Ruhr-Universität Bochum, 26.-29. September 2016

Workshop
"Machine Learning in Atomistic Simulations"
(with Gareth Tribello)
Lugano, September 10-12, 2012

Workshop
"Non-Adiabatic Dynamics at Surfaces"
(with Patrick Rinke, Karsten Reuter, Matthias Scheffler)
Schloss Reisensburg, October 22-25, 2007