硅酸盐学报

AI驱动的材料发现：生成式模型与晶体逆向设计进展

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吴克登 ¹ , 陈炎 ² , 邓晓彬 ³ , 陈曦 ³ , 肖航 ³

硅酸盐学报 | AI for Materials专题—综合评述 2026,54(1): 90-105

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硅酸盐学报 |AI for Materials专题—综合评述 2026 , 54 (1) : 90 -105

AI驱动的材料发现：生成式模型与晶体逆向设计进展

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吴克登¹, 陈炎², 邓晓彬³, 陈曦³, 肖航³

作者信息

^1．西北大学化工学院，西安 710127

^2．西安交通大学航天航空学院，西安 710049

^3．岭南大学伍絜宜跨学科学院，香港

通讯作者:

肖航（1989—），男，博士，助理教授。

作者简介:

吴克登（1999—），男，硕士研究生。

AI-Driven Materials Discovery: Generative Models and Progress in Crystal Inverse Design

Kedeng WU¹, Yan CHEN², Xiaobin DENG³, Xi CHEN³, Hang XIAO³

Affiliations

^1.School of Chemical Engineering, Northwest University, Xi'an 710127, China

^2.School of Aerospace Engineering, Xi'an Jiaotong University, Xi'an 710049, China

^3.Wu Jieh Yee School of Interdisciplinary Studies, Lingnan University, Hong Kong, China

Corresponding Author:

XIAO Hang (1989-), male, Ph.D., Assistant Professor. E-mail: hangxiao@ln.edu.hk

WU Kedeng (1999-), male, Master candidate. E-mail: wkd135790_29@163.com

出版时间: 2026-01-20 doi: 10.14062/j.issn.0454-5648.20250845

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摘要

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晶体材料的逆向设计一直是材料科学面临的重大挑战，近年来生成式人工智能技术的发展为解决这一难题带来了新的契机。本文围绕晶体表示方法与生成模型架构两大核心问题，系统综述了该领域的最新研究进展。在晶体表示方法方面，重点评述了文本符号化表示、几何图周期性编码以及像素的实验成像与计算像素化等方法，深入分析了这些方法在可逆性、不变性和对称性编码等关键技术特性上的优劣。在生成模型架构方面，按照技术演进路线，详细介绍了基于潜空间的变分自编码器和生成对抗网络、扩散或流匹配的联合生成模型，以及Transformer自回归模型的工作原理与应用现状。最后，针对当前面临的表示方法优化、缺陷材料建模和评估标准统一等关键科学问题，本文展望了面向工业应用的未来发展方向，旨在为晶体材料智能设计提供系统性的理论参考。

关键词

逆向设计 / 晶体表示法 / 生成式模型 / 人工智能 / 晶体材料

Abstract

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The inverse design of crystalline materials aims to generate novel structures with targeted properties. However, achieving this objective remains a long-standing challenge in materials science. Unlike molecular systems that benefit from mature representations such as SMILES, crystalline materials impose stringent physical constraints, requiring representations that are simultaneously periodicity-aware, invertible, and invariant under symmetry operations. Emerging generative artificial intelligence (AI) technologies present transformative opportunities to address these complexities.

This mini-review systematically examines the latest advancements in this field, centering on two critical pillars: crystal representation methods and generative model architectures. In terms of crystal representations, we critically evaluate text-based symbolic encodings (e.g., SLICES), geometry-based periodicity-aware graphs, and pixel-based imaging approaches. These methods are analyzed based on their ability to balance invertibility with symmetry preservation. With respect to generative model architectures, we trace the technological evolution from latent space-based models, such as Variational Autoencoders (VAE) and Generative Adversarial Networks (GAN), to state-of-the-art frameworks including diffusion models, flow-matching, and Transformer-based autoregressive models (e.g., MatterGen, MatterGPT). The review highlights how these architectures integrate physical constraints to navigate the vast chemical space of crystalline materials efficiently.

Summary and Prospects

Despite significant progress, the field of AI-driven crystal design faces critical bottlenecks. A primary challenge lies in the absence of a universally accepted representation framework that simultaneously satisfies invertibility, invariance, and periodicity encoding capabilities. Furthermore, current generative models predominantly focus on ideal crystal structures, often neglecting real-world complexities such as defects, impurities, and service environments. To bridge this gap and facilitate the transition from theoretical exploration to practical application, future research should focus on three key directions: 1) Physics-informed representation design: Developing representations that intrinsically embed crystallographic constraints, such as Wyckoff positions and space groups, to ensure symmetry-aware and invertible encodings. 2) High-fidelity modeling of real-world materials: Extending beyond idealized lattice structures to model realistic defects and environmental responses (e.g., temperature, pressure) by integrating symmetry-constrained data augmentation with molecular dynamics simulations. 3) Standardization of benchmarks: Establishing community-wide benchmarks that rigorously evaluate generation stability, novelty, diversity, and computational cost, ensuring objective comparisons across different chemical systems. Addressing these challenges will be pivotal in realizing the automated, intelligent design of functional crystalline materials.

Key words

inverse design / crystal representation / generative models / artificial intelligence / crystal materials

引用本文

吴克登, 陈炎, 邓晓彬, 陈曦, 肖航. AI驱动的材料发现：生成式模型与晶体逆向设计进展. 硅酸盐学报, 2026 , 54 (1) : 90 -105 . DOI: 10.14062/j.issn.0454-5648.20250845

Kedeng WU, Yan CHEN, Xiaobin DENG, Xi CHEN, Hang XIAO. AI-Driven Materials Discovery: Generative Models and Progress in Crystal Inverse Design[J]. Journal of the Chinese Ceramic Society, 2026 , 54 (1) : 90 -105 . DOI: 10.14062/j.issn.0454-5648.20250845

基金

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国家重点研发计划(2024YFA1209801)
国家自然科学基金(22203066; 12302140)
中国博士后科学基金(2023M732794; 2025T180517)
中央高校基本科研业务费专项资金(sxzy0120 23213)
陕西省科学技术厅人工智能赋能科研专项经费(2025YXYC012)
西安市科学技术协会青年人才托举计划(959202413069)
中国博士后科学基金博士后创新人才支持计划B档(GZB20230575)

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2026年第54卷第1期

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文章信息

doi: 10.14062/j.issn.0454-5648.20250845

接收时间：2025-11-15
首发时间：2026-10-27
出版时间：2026-01-20

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出版历史

收稿日期：2025-11-15
修回日期：2025-12-04

基金

国家重点研发计划(2024YFA1209801)

国家自然科学基金(22203066; 12302140)

中国博士后科学基金(2023M732794; 2025T180517)

中央高校基本科研业务费专项资金(sxzy0120 23213)

陕西省科学技术厅人工智能赋能科研专项经费(2025YXYC012)

西安市科学技术协会青年人才托举计划(959202413069)

中国博士后科学基金博士后创新人才支持计划B档(GZB20230575)

作者信息

^1．西北大学化工学院，西安 710127

^2．西安交通大学航天航空学院，西安 710049

^3．岭南大学伍絜宜跨学科学院，香港

通讯作者:

肖航（1989—），男，博士，助理教授。

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https://castjournals.cast.org.cn/joweb/gsyxb/CN/10.14062/j.issn.0454-5648.20250845

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2种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

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