A strategic roadmap for an atomistic machine-learning ecosystem

arXiv:2609.39090 (physics)

Authors:Jörg Behler, Michele Ceriotti, Cecilia Clementi, Gábor Csányi, Alin-Marin Elena, Aditi Krishnapriyan, Joseph W. Abbott, Fabio Affinito, Albert P. Bartók, Ilyes Batatia, Filippo Bigi, Florian N. Brünig, Yannick Calvino Alonso, Giuseppe Carleo, Aurélie Champagne, Stefan Chmiela, Marc L. Descoteaux, Ralf Drautz, Alexandra Farcas, Meng Gao, Rohit Goswami, Michael F. Herbst, Christian Holm, James R. Kermode, Alexander L. M. Knoll, Tobias Kreiman, Hoang-Thien Luu, Yury Lysogorskiy, Mihai-Cosmin Marinica, Rocco Meli, Klaus-Robert Müller, Frank Noé, Mohamadhosein Nosratjoo, Simon Olsson, Christoph Ortner, Aldo S. Pasos-Trejo, Anyang Peng, Eric Qu, Andrea Rizzi, Mariana Rossi, Bassem Sboui, Gregor N. C. Simm, Alexandre Tkatchenko, Jacopo Venturin, O. Anatole von Lilienfeld, William C. Witt, Brandon M. Wood, Tigany Zarrouk, Fabian Zills

Abstract:Data-driven machine learning (ML) techniques have become an essential tool in many domains of science. Their application to atomistic simulations of matter is particularly widespread and impactful. This success is due largely to the existence of a well-developed and established physics-based modeling framework, ranging from first-principles electronic-structure calculations to molecular dynamics and statistical sampling, into which ML was integrated naturally to reshape long-standing trade-offs between accuracy, efficiency, and scale. Nevertheless, this integration raises both conceptual and practical challenges, from choosing between data-centric and physics-based modeling approaches to adapting established software stacks to modern hardware accelerators and ML libraries. As the field evolves rapidly, fueled in part by widespread enthusiasm but also by tangible impact, it seems appropriate to take a moment to consider the current state of the art and open challenges, and reflect on what can be done to better coordinate efforts across the community. With this goal in mind, several members of this community met in Lausanne in January 2026 at CECAM to discuss algorithms, models, software and hardware infrastructure, and the most promising scientific applications that have become possible thanks to the use of artificial intelligence in atomic-scale simulations. This strategic roadmap paper summarizes the outcomes of these discussions, suggesting some long-term goals, and some concrete actions, to establish a healthy, sustainable and impactful atomistic ML ecosystem.

Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci); Machine Learning (cs.LG)

arXiv:2609.39090 [physics.chem-ph]

(or arXiv:2609.39090v1 [physics.chem-ph] for this version)

https://doi.org/10.48550/arXiv.2609.39090 arXiv-issued DOI via DataCite (pending registration)

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