TY - JOUR
T1 - Generative Models for Materials Science — Conceptual Capabilities and Scientific Limits: A Review Study
AU - Laura Meier
AU - Daniel Fischer
AU - Thomas Braun
AU - Stefan Koch
JF - Journal of Artificial Intelligence for Materials Science
JO - J. Artif. Intell. Mater. Sci.
SN - 3149-8957
Y1 - 2023
VL - 2
IS - 2
SP - 26
N2 - Generative models have emerged as transformative tools in materials science, enabling the inverse design of novel materials with tailored properties by learning from vast datasets of structures and compositions. This review synthesizes recent advancements in generative approaches, including variational autoencoders, generative adversarial networks, diffusion models, and large language models. It highlights their conceptual capabilities for accelerating discovery while addressing scientific limits such as data scarcity, synthesizability, and interpretability. By examining applications in inorganic crystals, organic molecules, and energy materials, we delineate how these models bridge computational efficiency with experimental validation, yet face challenges in generalizability and physical fidelity. Future directions emphasize hybrid physics-informed architectures and closed-loop automation to overcome current barriers and unlock sustainable materials innovation.
UR - https://iamrp.net/p645628026
ER -