Open access
Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers
Cristiano Malica
Kostya S. Novoselov
Seongmin Kim
Yousung Jung
Silvana Botti
Miguel A. L. Marques
Tigany Zarrouk
Miguel A. Caro
Sanggyu Chong
Michele Ceriotti
M. Fernández-Serra
Sara Navarro-Rodriguez
A. Naik
Janine George
Ömer H. Omar
Victor Trinquet
G.-M. Rignanese
Andrey Ustyuzhanin
S. Conesa‐Boj
J. Rojo
M. Dau
S. Dubois
Jean-Christophe Charlier
Jose‐Hugo Garcia
Romain Gautier
Rachid Laref
Junfeng Qiao
Giovanni Pizzi
Nicola Marzari
Camilla Coletti
Antonio Rossi
Jan-Lucas Uslu
Chiara Zanardi
Vincenzo Palermo
Wide R. Hogenhout
N. Konchakova
Peter Klein
T. Vegge
Stephan Roche
Abstract
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.