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 (start: March 2, 8:30 am, end: March 5, 4 pm)
Place: Ruhr-Universität Bochum, Germany (onsite only)
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.
The registration for the workshop is closed.
Monday March 2: Lecture hall HIA (IA building)
| 08:30 - 09:15 h | Registration (Room IA 02/473) |
| 09:15 - 09:45 h | Welcome (J. Behler, R. Drautz and others) (Room HIA) |
| 09:45 - 10:30 h | Lecture: Neural Network Potentials (J. Behler) (Room HIA) |
| 10:30 - 11:00 h | Coffee break (Room IA 02/473) |
| 11:00 - 11:45 h | Lecture: The RuNNer Suite (A. Knoll) (Room HIA) |
| 11:45 - 12:30 h | Hands-on: Installation of RuNNer (G. Schmitz, N. Lausch) (Room HIA) |
| 12:30 - 14:00 h | Lunch (Mensa) |
| 14:00 - 14:45 h | Short introduction of participants part 1 (Room HIA) |
| 14:45 - 15:30 h | Hands-on: Using RuNNer (H. Wang, U. Tafida) (Room HIA) |
| 15:30 - 16:00 h | Coffee break (Room IA 02/473) |
| 16:00 - 18:00 h | Hands-on: Training HDNNPs with RuNNer (R. Springborn, J. Elsner) (Room HIA) |
Tuesday March 3: Lecture hall HIA (IA building)
| 09:00 - 09:45 h | Lecture: Graph atomic cluster expansion (R. Drautz) (Room HIA) |
| 09:45 - 10:30 h | Lecture: GRACEmaker (Y. Lysogorskiy) (Room HIA) |
| 10:30 - 11:00 h | Coffee break (Room IA 02/473) |
| 11:00 - 11:45 h | Short introduction of participants part 2 (Room HIA) |
| 11:45 - 12:30 h | Hands-on: Installation of GRACEmaker (Y. Lysogorskiy) (Room HIA) |
| 12:30 - 14:00 h | Lunch (Mensa) |
| 14:00 - 14:45 h | Examples GRACEmaker (Y. Lysogorskiy, M. Qamar) (Room HIA) |
| 14:45 - 15:30 h | Hands-on: Quick start to train GRACE with GRACEmaker (M. Qamar, Q. Bizot) (Room HIA) |
| 15:30 - 16:00 h | Coffee break (Room IA 02/473) |
| 16:00 - 17:30 h | Hands-on: Quick start to train GRACE with GRACEmaker (M. Qamar, Q. Bizot) (Room HIA) |
| 18:00 - 22:00 h | Poster Session and food/drinks (ZEMOS building) |
Wednesday March 4: Lecture hall HIA (IA building)
| 09:00 - 09:45 h | Lecture: Charge and Long-Range Interactions (M. Schäfer) (Room HIA) |
| 09:45 - 10:30 h | Lecture: Data Preparation and Active Learning (D. Trzewik) (Room HIA) |
| 10:30 - 11:00 h | Coffee break (Room IA 02/473) |
| 11:00 - 11:45 h | Hands-on: Data preparation for HDNNPs (M. Böhm) (Room HIA) |
| 11:45 - 12:30 h | Hands-on: Training of Custom Datasets (A. Knoll, D. Maouene) (Room HIA) |
| 12:30 - 14:00 h | Lunch (Mensa) |
| 14:00 - 14:45 h | Hands-on: Data preparation for GRACEmaker (Y. Lysogorskiy, M. Qamar) (Room HIA) |
| 14:45 - 15:30 h | Hands-on: Training GRACE models (Y. Lysogorskiy, M. Qamar) (Room HIA) |
| 15:30 - 16:00 h | Coffee break (Room IA 02/473) |
| 16:00 - 17:30 h | Hands-on: Individual work (Tutors) (Room HIA) |
| 18:00 - 22:00 h | Workshop dinner (Q-West restaurant on campus) |
Thursday March 5: Lecture hall HIC (IC building)
| 09:15 - 09:45 h | Lecture: Spin, Vectors, Tensors, Spectra (R. Drautz) (Room HIC) |
| 09:45 - 10:30 h | Lecture: Foundational interatomic potentials (Y. Lysogorskiy) (Room HIC) |
| 10:30 - 11:00 h | Coffee break (Room IA 02/473) |
| 11:00 - 11:45 h | Hands-on: GRACE foundational models (Y. Lysogorskiy, S. Menon) (Room HIC) |
| 11:45 - 12:30 h | Hands-on: Charge Transfer with HDNNPs (R. El Haouari, D. Maouene) (Room HIC) |
| 12:30 - 14:00 h | Lunch (Mensa) |
| 14:00 - 14:30 h | Hands-on: Potentials to Phase Diagrams (S. Menon) (Room HIC) |
| 14:30 - 15:00 h | Outlook: Remaining Challenges (J. Behler, R. Drautz) (Room HIC) |
| 15:00 - 15:30 h | Feedback by participants |
| 15:30 - 16:00 h | Conclusions and end of the workshop (Room HIC) |
Contact:
E-mail: potentials@icams.rub.de
We are looking forward to welcoming you to Bochum,
Jörg Behler and Ralf Drautz
Funding has been provided by:
Further, we are grateful to Paderborn Center for Parallel Computing for kindly providing the IT infrastructure for the workshop:
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