Peer-reviewedCC BY 4.0Advanced Intelligent Systems
Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers
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.
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BibTeX
@article{malica2026artificial,
title = {{Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers}},
author = {Cristiano Malica and Kostya S Novoselov and Seongmin Kim and Yousung Jung and Silvana Botti and Miguel a L Marques and Tigany Zarrouk and Miguel A Caro and Sanggyu Chong and Michele Ceriotti and Marivi Fernandez‐serra and Sara Navarro‐rodriguez and Aakash Ashok Naik and Janine George and Ömer Hasan Omar and Victor Trinquet and Gian‐marco Rignanese and Andrey Ustyuzhanin and Sonia Conesa‐boj and Juan Rojo and Minh‐tuan Dau and Simon M.‐m. Dubois and Jean‐christophe Charlier and Jose H Garcia and Romain Gautier and Rachid Laref and Junfeng Qiao and Giovanni Pizzi and Nicola Marzari and Camilla Coletti and Antonio Rossi and Jan‐lucas Uslu and Chiara Zanardi and Vincenzo Palermo and Wide Hogenhout and Natalia Konchakova and Peter Klein and Tejs Vegge and Stephan Roche},
journal = {Advanced Intelligent Systems},
year = {2026},
month = aug,
doi = {10.1002/aisy.70496},
url = {https://hal.science/hal-05748496v1},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers
AU - Cristiano Malica
AU - Kostya S Novoselov
AU - Seongmin Kim
AU - Yousung Jung
AU - Silvana Botti
AU - Miguel a L Marques
AU - Tigany Zarrouk
AU - Miguel A Caro
AU - Sanggyu Chong
AU - Michele Ceriotti
AU - Marivi Fernandez‐serra
AU - Sara Navarro‐rodriguez
AU - Aakash Ashok Naik
AU - Janine George
AU - Ömer Hasan Omar
AU - Victor Trinquet
AU - Gian‐marco Rignanese
AU - Andrey Ustyuzhanin
AU - Sonia Conesa‐boj
AU - Juan Rojo
AU - Minh‐tuan Dau
AU - Simon M.‐m. Dubois
AU - Jean‐christophe Charlier
AU - Jose H Garcia
AU - Romain Gautier
AU - Rachid Laref
AU - Junfeng Qiao
AU - Giovanni Pizzi
AU - Nicola Marzari
AU - Camilla Coletti
AU - Antonio Rossi
AU - Jan‐lucas Uslu
AU - Chiara Zanardi
AU - Vincenzo Palermo
AU - Wide Hogenhout
AU - Natalia Konchakova
AU - Peter Klein
AU - Tejs Vegge
AU - Stephan Roche
PY - 2026
DA - 2026/08/25
JO - Advanced Intelligent Systems
DO - 10.1002/aisy.70496
UR - https://hal.science/hal-05748496v1
AB - 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.
SN - 2640-4567
ER -