Liu, Chengchun

刘丞军

Ph.D. Candidate

Publications by this group (12 papers)

97. Large Language Models in Chemistry and Materials Science: A Comprehensive Survey

Jinshi Li, Chengchun Liu, Chengrui Wei, Yimi Wang, Boxuan Zhao, Zhiyuan Yan, Wendi Cai, Wenchao Wu, Shuangyan Tian, Zifu Wang, Weida Wang, Shufei Zhang, Jie Zhu, and Fanyang Mo

ChemRxiv 2026, DOI: 10.26434/chemrxiv.15009184/v1

Published: Sep 21, 2026

95. An agentic preparative thin-layer chromatography system for autonomous purification

Wendi Cai#, Boxuan Zhao#, Yansong Yue#, Changlin Liu, Chengchun Liu, Ying Cui, Zi-Hao Zhou, Xiaohui Tian, Zhong-Chao Zhang, Zhen Yang, Jie Zhu*, and Fanyang Mo*

J. Am. Chem. Soc. 2026, 148, 43269–43279

Published: Oct 14, 2026

94. Hypothesis-and-Refinement Learning of Organic Structures from Multimodal Spectroscopic Data

Chengchun Liu#, Zhiyuan Yan#, Li Yuan*, Hao Li, Boxuan Zhao, Yonghong Tian, Bartosz A. Grzybowski*, and Fanyang Mo*

Angew. Chem. Int. Ed. 2026, e9212238

Published: Sep 11, 2026

93. A Cross-Domain Graph Learning Protocol for Single-Step Molecular Geometry Refinement

Chengchun Liu, Wendi Cai, Boxuan Zhao, and Fanyang Mo*

J. Chem. Theory Comput. 2026, 22, 14, 7469–7479

Published: Jul 12, 2026

91. Cycle-MS: A Closed-Loop End-to-End Framework for Mass Spectrometry Structure Elucidation

Jinglong Lin#, Hao Li#, Chengchun Liu, Zhiyuan Yan, Li Yuan, and Fanyang Mo*

J. Chem. Inf. Model. 2026, 66, 5, 2709–2718

Published: Feb 25, 2026

90. Infrared Spectra Prediction for Carbonyl Group Utilizing a Graph Network Approach

Jie Shi, Chengchun Liu, and Fanyang Mo*

Precis. Chem. 2026, 4, 6, 782-792

Published: Feb 6, 2026

89. Unsupervised Hierarchical Symbolic Regression for Interpretable Property Modeling in Complex Multi-Variable Systems

Siyu Lou#, Chengchun Liu#, Dongxiao Zhang, Yuntian Chen* and Fanyang Mo*

Adv. Sci. 2026, 13, e21200. Cover of the issue

Published: Jan 7, 2026

88. Automation and AI-Powered Prediction in Chromatographic Separation

Chengchun Liu and Fanyang Mo*

Acc. Chem. Res. 2026, 59, 138-150.

Published: Dec 22, 2025

87. Computed ECD spectral data for over 10,000 chiral organic small molecules

Da Long#, Zhihao Li#, Xin Xu, Chengchun Liu, Hui Zhang, Xiaoyu Cao*, Liulin Yang*, Xinchang Wang*, and Fanyang Mo*

Sci. Data 2025, 12, 1641.

Published: Oct 14, 2025

86. Multimodal Learning in Synthetic Chemistry Applications: Gas Chromatography Retention Time Prediction and Isomer Separation Optimization

Jinglong Lin#, Longyin Song#, Yuntian Chen, Chengchun Liu, Shufeng Chen* and Fanyang Mo*

Digit. Discov. 2025, 4, 2465.

Published: Jul 2025

79. Infrared Spectra Prediction for Functional Group Region Utilizing a Machine Learning Approach with Structural Neighboring Mechanism

Chengchun Liu, Ruqiang Zou and Fanyang Mo*

Anal. Chem. 2024, 96, 15550–15562.

Published: Sep 19, 2024

72. Transforming organic chemistry research paradigms: moving from manual efforts to the intersection of automation and artificial intelligence

Chengchun Liu, Yuntian Chen* and Fanyang Mo*

Nat. Sci. Open 2023, 3, 20230037.

Published: Oct 31, 2023