TY - JOUR
T1 - Active learning in latent spaces enables rapid inverse design of ferroelectric ceramics for energy storage
AU - Xi, Zhaochen
AU - Wang, Zhentao
AU - Guo, Changqing
AU - Xu, Ke
AU - Zhao, Weichen
AU - Li, Zhengqiao
AU - Bao, Jian
AU - Zhou, Haowei
AU - Zou, Cong
AU - Huang, Houbing
AU - Zhou, Di
N1 - Publisher Copyright:
© The Author(s) 2026.
PY - 2026/12
Y1 - 2026/12
N2 - Ferroelectric ceramics are promising energy-storage candidates for miniaturizing high-power electronic systems, yet synergistically enhancing energy density and efficiency remains constrained by intricate coupling between chemical compositions and polarization configurations. Achieving high-throughput compositional exploration while solving real-time polarization dynamics is nearly impossible with traditional simulations due to prohibitive computational costs. Here, we propose an inverse design framework integrating a variational generative model with active learning optimization to accelerate the development of ferroelectrics with enhanced energy-storage performance under limited electric fields. By formulating the time-dependent Ginzburg-Landau equation governing domain structure evolution as conditional sampling within model latent space, achieving synergistic optimization of chemistry and polarization configurations. Through four-round closed-loop synthesis, we successfully obtain Bi0.5Na0.5TiO3-based relaxor-ferroelectrics exhibiting exceptional energy density of ~2.3 J cm-3 and ~80% efficiency at a low field of 200 kV cm-1. This work establishes an efficient, generalizable route for the inverse design of next-generation energy-storage dielectric materials.
AB - Ferroelectric ceramics are promising energy-storage candidates for miniaturizing high-power electronic systems, yet synergistically enhancing energy density and efficiency remains constrained by intricate coupling between chemical compositions and polarization configurations. Achieving high-throughput compositional exploration while solving real-time polarization dynamics is nearly impossible with traditional simulations due to prohibitive computational costs. Here, we propose an inverse design framework integrating a variational generative model with active learning optimization to accelerate the development of ferroelectrics with enhanced energy-storage performance under limited electric fields. By formulating the time-dependent Ginzburg-Landau equation governing domain structure evolution as conditional sampling within model latent space, achieving synergistic optimization of chemistry and polarization configurations. Through four-round closed-loop synthesis, we successfully obtain Bi0.5Na0.5TiO3-based relaxor-ferroelectrics exhibiting exceptional energy density of ~2.3 J cm-3 and ~80% efficiency at a low field of 200 kV cm-1. This work establishes an efficient, generalizable route for the inverse design of next-generation energy-storage dielectric materials.
UR - https://www.scopus.com/pages/publications/105038598990
U2 - 10.1038/s41467-026-70792-7
DO - 10.1038/s41467-026-70792-7
M3 - Article
C2 - 41862457
AN - SCOPUS:105038598990
SN - 2041-1723
VL - 17
JO - Nature Communications
JF - Nature Communications
IS - 1
M1 - 4281
ER -