LASPAI：人工智能驱动的未来原子模拟平台

引用本文: 罗涵之, 梁琦茗, 郭子兴, 谢忻恬, 唐锦朋, 管曈, 李晔飞, 马思聪, 许颖忱, 王振雄, 商城, 刘智攀. LASPAI：人工智能驱动的未来原子模拟平台[J]. 物理化学学报, 2026, 42(6): 100235. doi: 10.1016/j.actphy.2025.100235 shu

Citation: Han-Zhi Luo, Qi-Ming Liang, Zi-Xing Guo, Xin-Tian Xie, Jin-Peng Tang, Tong Guan, Ye-Fei Li, Si-Cong Ma, Ying-Chen Xu, Zhen-Xiong Wang, Cheng Shang, Zhi-Pan Liu. LASPAI: AI-powered platform for the future atomic simulation[J]. Acta Physico-Chimica Sinica, 2026, 42(6): 100235. doi: 10.1016/j.actphy.2025.100235 shu

LASPAI：人工智能驱动的未来原子模拟平台

罗涵之 ^1, ,
梁琦茗 ^1, ,
郭子兴 ^1, ,
谢忻恬 ^1, ,
唐锦朋 ^1, ,
管曈 ^1, ,
李晔飞 ^1, ,
马思聪 ^2, ,
许颖忱 ^1, ,
王振雄 ^{1,
,} ,
商城 ^{1,
,} ,
刘智攀 ^{1,2,
,}

1.
复旦大学化学系, 计算物质科学教育部重点实验室, 上海市分子催化与功能材料重点实验室, 能源材料化学协同创新中心, 多孔材料分离与转化国家重点实验室, 上海 200433;
2.
中国科学院上海有机化学研究所金属有机化学国家重点实验室, 上海 200032

通讯作者: 王振雄,E-mail:wangzhenxiong@fudan.edu.cn; 商城,E-mail:cshang@fudan.edu.cn; 刘智攀,E-mail:zpliu@fudan.edu.cn

基金项目:
本研究获得以下项目资助：国家重点研发计划(2024YFA1509600,2025YFA1510901)；国家自然科学基金(12188101,U25B6005,22033003,92472113)；中央高校基本科研业务费专项资金(20720250005,20720220011)；上海市科学技术委员会(2024ZDSYS02)；中国科学院机器人AI-Scientist平台，以及腾讯科学探索奖。本研究的计算工作在复旦大学CFFF平台完成。

摘要: 原子模拟正成为现代科学的重要工具，架起了理论与实验之间的桥梁。自20世纪50年代诞生以来，精度与速度的平衡始终是原子模拟的核心命题。近年来，基于机器学习势函数的方法崭露头角，成为探索复杂势能面(PES)时密度泛函理论计算的有力替代方案。本文报道了我们开发的LASPAI平台(www.laspai.com)，这是一个面向未来原子模拟的云端平台。该平台采用LASP软件中实现的广义全局神经网络势函数进行快速PES评估，同时整合了一系列通用扩散生成模型、随机表面行走(SSW)全局优化算法及其他PES探索工具。LASPAI平台通过任务导向、用户友好的网页图形界面(GUI)，能大幅简化和加速从分子材料结构预测到气-固、液-固界面识别、固-固界面判定及反应路径模拟等广泛科学领域的原子模拟工作，旨在为科学家设计新材料和反应提供快速的化学知识支持。

关键词:

English

LASPAI: AI-powered platform for the future atomic simulation

1.
State Key Laboratory of Porous Materials for Separation and Conversion, Collaborative Innovation Center of Chemistry for Energy Material, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China;
2.
State Key Laboratory of Metal Organic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032, China

Corresponding author: Zhen-Xiong Wang, ; Cheng Shang, ; Zhi-Pan Liu,

Received Date: 17 November 2025
Accepted Date: 30 December 2025
Revised Date: 30 December 2025

Abstract: Atomic simulation is becoming a vital tool in modern science, bridging the gap between theory and experiments. Since its birth in 1950s, the balance between accuracy and speed has been the main theme in simulating atomic world and in recent years machine learning potential based methods emerged as a promising alternative to density functional theory calculations for exploring complex potential energy surface (PES). Here we report our implementation of LASPAI (www.laspai.com), a web-based platform for future atomic simulations, which is built using the generalized global neural network potential for fast PES evaluation as implemented in LASP software, together with a series of general diffusion generative models, stochastic surface walking (SSW) global optimization, and other common simulation tools for the PES exploration of molecules and materials. We show that LASPAI platform offers a task-orientated, user-friendly, web-based graphical user interface (GUI) to greatly simplify and speed-up atomic simulations for a wide range of scientific areas, ranging from molecule and material structure prediction to solid-gas, solid-liquid, solid-solid interface identification, and reaction pathway simulations. It aims to provide a fast chemical knowledge delivery for scientists to design new materials and reactions.

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LASPAI：人工智能驱动的未来原子模拟平台

通讯作者: 王振雄,E-mail:wangzhenxiong@fudan.edu.cn; 商城,E-mail:cshang@fudan.edu.cn; 刘智攀,E-mail:zpliu@fudan.edu.cn

English

LASPAI: AI-powered platform for the future atomic simulation

Corresponding author: Zhen-Xiong Wang, ; Cheng Shang, ; Zhi-Pan Liu,

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs

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CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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中国化学会秘书处

LASPAI：人工智能驱动的未来原子模拟平台

通讯作者: 王振雄,E-mail:wangzhenxiong@fudan.edu.cn; 商城,E-mail:cshang@fudan.edu.cn; 刘智攀,E-mail:zpliu@fudan.edu.cn

English

LASPAI: AI-powered platform for the future atomic simulation

Corresponding author: Zhen-Xiong Wang, ; Cheng Shang, ; Zhi-Pan Liu,

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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