4DMulti is a physics‑guided learning framework that automates multicomponent identification from large‑scale four‑dimensional scanning transmission electron microscopy data. It leverages a 6‑million‑pattern diffraction database, a retrieval‑conditioned latent diffusion transformer (Sim2real) for realistic pattern generation, and a rotation‑invariant convolutional network for phase classification, achieving 98.82% accuracy on a five‑phase benchmark. The method introduces a diffraction‑inferred structural complexity metric and produces single‑nanometer‑resolution structural maps of complex material interfaces such as superconducting heterostructures, corroded alloys, and degraded solid‑state battery interfaces.
By Haoran Zhang, Zian Mao, Shufen Chu, Xiaoya He, Yuyan Guan, Antong Yang, Mingze Li, Xiaoqin Zeng, Yujun Xie
The paper introduces a ptychography‑supervised learning framework that transforms 4D‑STEM data into real‑time atomic‑resolution phase images. By training a compact model on physics‑constrained reference phase maps from a single AuPd dataset, the method predicts local phase patches directly from diffraction patterns without probe calibration or iterative optimization. The resulting workflow achieves an online latency of ~0.27 ms per probe position, a 1,000‑fold speed‑up over GPU‑accelerated ePIE, and maintains atomic‑scale lattice contrast while generalizing across materials, defocus conditions, and instruments.
By H. Yue, C. -C. Chen, C. -N. Hsiao, J. Cheng, Y. Liu, X. Z. Liao, Steve F. Shu
arXiv:2609.14348v1 Announce Type: cross
Abstract: Heterogeneous interfaces dictate the performance and degradation of functional materials, making it essential to link local structural variations wit...
By Haoran Zhang, Zian Mao, Shufen Chu, Xiaoya He, Yuyan Guan, Antong Yang, Mingze Li, Xiaoqin Zeng, Yujun Xie
arXiv:2505. 12650v2 Announce Type: replace-cross Abstract: Reconstructing atomistic crystal structures from a single noisy STEM projection is an ill-posed inverse problem: multiple lattices can explain similar contrast, and purely feed-forward models cannot verify physical validity.
By Yaotian Yang, Yiwen Tang, Yizhe Chen, Xiao Chen, Jiangjie Qiu, Hao Xiong, Haoyu Yin, Zhiyao Luo, Yifei Zhang, Sijia Tao, Wentao Li, Qinghua Zhang, Yuqiang Li, Wanli Ouyang, Bin Zhao, Xiaonan Wang, Fei Wei
arXiv:2602. 17176v4 Announce Type: replace-cross Abstract: Crystal structure prediction (CSP), which aims to predict the 3D atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding.
By Jinming Mu, Lixin He, Xudong Zhu, Shi Yin
The article reviews strategies for modeling chemical disorder in materials, addressing the gap between experimental descriptions of disorder and the detailed configurations required for atomistic simulations and AI workflows. It evaluates traditional approaches such as mean-field theories, cluster expansion, and Monte Carlo, alongside emerging AI-powered methods like universal interatomic potentials and generative models. The review also discusses how AI can accelerate computational schemes and enable disorder-native capabilities, providing a roadmap for integrating disorder into realistic AI-accelerated materials discovery.
By Jiayu Peng, Peichen Zhong