Taoyong Cui - Publications, H-index & Citations

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Taoyong Cui

Shanghai Artificial Intelligence Laboratory

3H-index

24Paper Count

41Citation Count

Published Papers 7

Publication Date

Evidential deep learning for interatomic potentials

Nature Communications

IF15.7

2025-12-20

OAAI

Han Xu; Taoyong Cui; Chenyu Tang; Jinzhe Ma; Dongzhan Zhou; Yuqiang Li; Xiang Gao; Xingao Gong; Wanli Ouyang; Shufei Zhang; Mao Su

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A Large Scale Molecular Hessian Database for Optimizing Reactive Machine Learning Interatomic Potentials

Scientific Data

IF6.9

2025-12-04

OAAI

Taoyong Cui; Yonghong Han; Haojun Jia; Chenru Duan; Qiyuan Zhao

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Recent advances in artificial intelligence–driven biomolecular dynamics simulations based on machine learning force fields

Current Opinion in Structural Biology

IF7

2025-11-21

PREAI

Taoyong Cui; Yutao Zhou; Tong Wang

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Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models

Advanced Science

IF14.1

2025-07-13

OAAI

Qiyuan Zhao; Yunhong Han; Duo Zhang; Jiaxu Wang; Peichen Zhong; Taoyong Cui; Bangchen Yin; Yirui Cao; Haojun Jia; Chenru Duan

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MSGNN: Masked Schema based Graph Neural Networks

PROCEEDINGS OF THE VLDB ENDOWMENT

IF3.3

2025-04-07

PREAI

Liu, Hao; Yang, Qianwen; Cui, Taoyong; Wang, Wei

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Online test-time adaptation for better generalization of interatomic potentials to out-of-distribution data

NATURE COMMUNICATIONS

IF15.7

2025-02-22

OAAI

Cui, Taoyong; Zhou, Dongzhan; Gong, Xingao; Ouyang, Wanli; Su, Mao; Zhang, Shufei

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Geometry-enhanced pretraining on interatomic potentials

NATURE MACHINE INTELLIGENCE

IF23.9

2024-04-05

OAAI

Cui, Taoyong; Tang, Chenyu; Su, Mao; Zhang, Shufei; Li, Yuqiang; Bai, Lei; Dong, Yuhan; Gong, Xingao; Ouyang, Wanli

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Research Directions