Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers
Journal article, 2026
Artificial intelligence (AI) is transforming the way materials are designed, understood, and manufactured. This Perspective examines how recent advances in data-driven modeling, high-performance simulation, and autonomous experimentation are converging to accelerate the discovery of functional materials for next-generation technologies-from energy storage and biomedicine to nanoelectronics and quantum devices. We outline ongoing strategies to embed AI across the materials design workflow-from synthesis and characterization to large-scale simulations enabled by machine learning techniques and approaching ab initio accuracy-and discuss key challenges that remain on the path toward intelligent (bio)materials discovery.
Author
Cristiano Malica
Universität Bremen
Kostya S. Novoselov
National University of Singapore (NUS)
Seongmin Kim
Seoul National University
Yousung Jung
Seoul National University
Silvana Botti
Ruhr-Universität Bochum
Miguel A. L. Marques
Ruhr-Universität Bochum
Tigany Zarrouk
Aalto University
Miguel A. Caro
Aalto University
Sanggyu Chong
Swiss Federal Institute of Technology in Lausanne (EPFL)
Michele Ceriotti
Swiss Federal Institute of Technology in Lausanne (EPFL)
Marivi Fernandez-Serra
Stony Brook University
State University of New York
Sara Navarro-Rodriguez
Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Stony Brook University
Aakash Ashok Naik
Friedrich Schiller University Jena
Federal Institute for Materials Research and Testing
Janine George
Federal Institute for Materials Research and Testing
Friedrich Schiller University Jena
Omer Hasan Omar
University of Liverpool
Victor Trinquet
Universite catholique de Louvain
Gian-Marco Rignanese
Universite catholique de Louvain
Andrey Ustyuzhanin
Constructor University
National University of Singapore (NUS)
Sonia Conesa-Boj
Delft University of Technology
Juan Rojo
Vrije Universiteit Amsterdam
Nikhef, Dutch National Institute for Subatomic Physics
Jose H. Garcia
Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Romain Gautier
Centre national de la recherche scientifique (CNRS)
Rachid Laref
Artois University
Centre national de la recherche scientifique (CNRS)
Junfeng Qiao
Swiss Federal Institute of Technology in Lausanne (EPFL)
Paul Scherrer Institut
Giovanni Pizzi
Paul Scherrer Institut
Nicola Marzari
Swiss Federal Institute of Technology in Lausanne (EPFL)
University of Cambridge
Paul Scherrer Institut
Camilla Coletti
Center for Nanotechnology Innovation (CNI)
Antonio Rossi
Center for Nanotechnology Innovation (CNI)
Chiara Zanardi
National Research Council of Italy (CNR)
Universita Ca' Foscari Venezia
Vincenzo Palermo
Wide Hogenhout
European Commission (EC)
Natalia Konchakova
Helmholtz Association of German Research Centres
Peter Klein
Fraunhofer Society
Tejs Vegge
Technical University of Denmark (DTU)
Stephan Roche
Catalan Institute of Nanoscience and Nanotechnology (ICN2)
ADVANCED INTELLIGENT SYSTEMS
2640-4567 (eISSN)
Vol. In PressKähler-Einstein metrics, random point processes and variational principles (RANDOM-KAHLER)
European Commission (EC), 2013-01-01 -- 2017-12-31.
European Commission (EC), 2013-01-01 -- 2017-12-31.
Subject Categories (SSIF 2025)
Artificial Intelligence
DOI
10.1002/aisy.70496