Invited

Stephan Roche

Professor

Catalan Institute of Nanoscience and Nanotechnology (ICN2), Spain

Report Topic

Artificial Intelligence enabling disruptive 2D materials design & engineering

I will discuss the emerging need to massively use and deploy Artificial Intelligence (AI) techniques in materials and devices design and engineering [1]. I will first present our research concerning innovative advanced materials (amorphous boron-nitride based compounds and carbon-based membranes) for boosting the field of interconnects technologies [2]. Using AI techniques [3,4], we achieved unprecedented simulation of electronic/dielectric properties of amorphous models with multimillion atoms while keeping ab-initio accuracy. This is bringing a revolutionary paradigm shift in the way researchers and engineers can access hidden and deeper layers of information for interlinking structural features down to the atomic scale with ultimate material properties as well as device and technology performances across all industrial fields.

I will point towards the emerging revolution of fully describing as-grown materials with AI-driven reconstruction of digital models/twins with atomistic modelling (from polycrystalline graphene to semiconducting materials for qubits industry). This opens a tremendous capability to correlate in-depth atomistic-scale features of as-grown materials with resulting local and global chemical, physical and devices properties, offering reverse engineering and AI-driven co-piloting for industrial innovation strategies. Some illustration will be given on developing end-to-end workflows [5] serving as pathfinder for advanced nanoelectronics, thermal management in high-power devices, neuromorphic computing hardware and advanced spintronic technologies using 2D materials and beyond.

All research and technology fields are to be radically affected and transformed by this AI revolution in materials science and technology, which I will illustrate in particular among the variety of research fields pursued during a decade by the Graphene Flagship initiative and now continued within the Innovative Advanced Innovative Materials initiative/partnership, which will shape the future of European and worldwide landscape for the ten years to come. New initiative like our ICN2-ICREA spinoff “Apeiron Intelligence” [6] will contribute to boost the design of novel materials and devices and reinforce industrial competitiveness.

References
[1]Malica C, Novoselov K, Barnard AS, Kalinin SV, Spurgeon SR, Reuter K, Roche S, et al., J. Phys. Mater. 8 (2025) 021001.
[2]S Hong, CS Lee, MH Lee, Y Lee, KY Ma, G Kim, SI Yoon, K Ihm, KJ Kim, S. Roche et al, Nature 582 (7813), 511-514 (2020); C.T. Toh et al. Nature Electronics (2026)
[3]Fan Z, Garcia JH, Cummings AW, Roche S, et al., Phys. Rep. 903, 1-69 (2021)
[4]Th. Galvani et al. Journal of Physics: Materials 7 (3), 035003 (2024)
[5]Botifoll M, Pinto-Huguet I, Rotunno E, Galvani T, et al., Advanced Materials (2025).
[6]Apeiron Intelligence

Biography

Prof. Stephan Roche is ICREA Research Professor since 2009, head of “Theoretical & computational Nanoscience Group” at the Catalan Institute of Nanoscience and Nanotechnology in Barcelona (Spain), . He is a theoretical physicist, expert in two-dimensional materials physics, topological matter and disordered materials, as well as expert of charge (quantum) transport in condensed matter, spin physics, large-scale quantum simulations and device modelling. He pioneered and is leading the development of linear scaling transport approaches, enabling unrivalled simulations of large-scale (disordered) models , which are now efficiently connected with Artificial Intelligence (AI) tools providing unprecedented ab-initio accuracy of properties simulation in trillion atoms scale models. S. Roche is a Friedrich Wilhelm Bessel awardee (Alexander Von-Humboldt Foundation, Germany) and has worked as PhD, postdoc, assistant professor, research staff and visiting researchers at many institutions such as at French CNRS and CEA, University of Valladolid (Spain), Donostia International Physics Center (San Sebastian, Spain), University of TU-Dresden (Germany), National University of Singapore, University of Tokyo and Tohoku University (Japan). He has collaborated and be funded by large companies such as NEC (Japan) and Samsung (South Korea). He has served for ten years as Spintronic workpackage leader in the Graphene Flagship (GF) and as DIVISION leader on “Enabling Science and Materials”, and as such he was member of the management panel of the GF. He is currently involved in the IAM-I partnership promoting the deployment of AI in the innovation processes of advanced materials. He is also founder of APEIRON INTELLIGENCE, a new spinoff from ICN2 dedicated to the development of computational worflows to accelerate advanced materials design for large scale industries .

S. Roche has co-authored about 350 journal papers (WoS), including Rev. Mod. Physics, as well as more than 40 publications in Physical Review Letters & Nano Letters, and 15 papers and reviews in Nature series (Nature, Nature Nanotechnology, Nature Physics, Nature Materials and Nature Communications). He is Editor in Chief of J. Phys. Materials from IoP and one of the main organisers of key international conference series GRAPHENE 20XX and since QUANTUM MATTER 20XX and AI4AM.