Brief Introduction

YE Caichao, PhD., master's supervisor, researches focus on computational materials/chemistry, machine learning (Chemcal reactions, Materials design), such as material properties, reaction performance and catalytic mechanism of OSC functional materials, new photocatalysis or electrocatalytic materials, energetic materials, two-dimensional materials.etc. Hosted or participated in several projects, including the national natural science foundation of China, national key R&D program of China, and the key research and development project of Guangdong province, etc.. YE Caichao published more than 80 papers in SCI journals such as Natl Sci Rev, Nat Commun, Adv Mater, Adv Energy Mater, Adv Funct Mater, Angewandte, ACS Nano, and is the peer reviewer of J Phys Chem lett, Appl Phys Lett, Cryst Growth Des, J Cryst Growth .etc. In addition, He was awarded “Peacock Plan Overseas High-Caliber Personnel in Shenzhen (2016)”, “High-Level Professional in Shenzhen (2021)” and ” Outstanding Doctoral Dissertation of Jiangsu Province (2016)”.

Research Interests

◆Machine learning, data mining, and high-throughput computation in materials research (Chemcal reactions, Materials design)

◆Transport mechanism of organic functional materials

◆Mechanisms of electrocatalysis and photocatalysis

◆Molecular design and properties study of new 2D materials

◆Structure and properties of energetic materials

Educational Background

◆2010.09-2015.06, Nanjing University of Science and Technology, PhD, Advisor: Xuehai Ju

◆2013.09-2014.12, California Institute of Technology, Joint PhD, Advisor: William A. Goddard III

◆2006.09-2010.06, Nanjing University of Science and Technology, Bachelor

Professional Experience

◆2018.05 to now, Southern University of Science and Technology, Research Associate Professor

◆2015.06-2018.05, Kuang-Chi Institute of Advanced Technology, Research Fellow

Honors & Awards

◆Peacock Plan Overseas High-Caliber Personnel in Shenzhen (2016)

◆High-Level Professional in Shenzhen (2021)

◆Outstanding Doctoral Dissertation of Jiangsu Province (2016)

Selected Publications

[1]. Caichao Ye, Tao Feng, Weishu Liu*, Wenqing Zhang*. Functional Unit: A New Perspective on Materials Science Research Paradigms. Acc. Mater. Res., 2025, 6(8), 914-920.

[2]. Chao Liu‡, Caichao Ye‡, Jiali Wang, Ting Yang, Anqi Ni, Tianning Zhang, Kunpeng Mao, Long Chen, Shijian Wang, Jingwen Sun, Wenqing Zhang, Xin Wang, Jianfei Che, Pan Xiong,* Guoxiu Wang,* Junwu Zhu*. Molecular-Scale Asymmetry Nanochannels for High-Efficiency Osmotic Energy Generation. J. Am. Chem. Soc., 2025, 147, 32, 29179-29191. (Cover Paper) 

[3]. Xiumin Liu‡, Xinyue Zhang‡, Ye Sheng, Zihe Zhang, Pan Xiong*, Xuehai Ju*, Junwu Zhu, Caichao Ye*. Advancing Organic Photovoltaic Materials by Machine Learning-Driven Design with Polymer-Unit Fingerprints. npj Comput. Mater., 2025, 11, 107.

[4]. Xinzhi Wu, Caichao Ye*, Yupeng Wang, Zilong Liao, Wenqing Zhang, Weishu Liu*. Negative Enthalpy Delivering Improved Thermal Stability for Mg2Sn-based Thermoelectric Power Generator. Acta Mater. 2025, 289, 120865.

[5]. Xinyue Zhang, Ye Sheng, Xiumin Liu, Jiong Yang, William A. Goddard III, Caichao Ye*, Wenqing Zhang*. Polymer-unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials. J. Chem. Theory Comput., 2024, 20(7), 2908-2920.

[6]. Yongqiang Li‡, Liangfeng Chen‡, Siwei Yang*, Genwang Wei, Xue Ren, Anli Xu, Hang Wang, Peng He, Hui Dong, Gang Wang*, Caichao Ye*, Guqiao Ding*. Symmetry-Triggered Tunable Phosphorescence Lifetime of Graphene Quantum Dots in a Solid State. Adv. Mater., 2024, 36(21), 2313639.

[7]. Jiajia Zhang‡, Caichao Ye‡, Genwang Wei, Liang Guo, Yuhang Cai, Zhi Li, Xinzhi Wu, Fangyi Sun, Qikai Li, Yupeng Wang, Huan Li, Yuchen Li, Shuaihua Wang, Wei Xu, Xuefeng Guo*, Wenqing Zhang*, Weishu Liu*. Polaron interfacial entropy as a route to high thermoelectric performance in DAE-doped PEDOT:PSS films. Natl. Sci. Rev., 2024, 11(3), nwae009.

[8]. Yaobin Wang, Xinlei Ge, Qian Lu*, Wenjun Bai, Caichao Ye*, Zongping Shao*, Yunfei Bu*. Accelerated deprotonation with a hydroxy-silicon alkali solid for rechargeable zinc-air batteries. Nat. Commun., 2023, 14, 6968.

[9]. Xinyue Zhang, Genwang Wei, Ye Sheng, Wenjun Bai, Jiong Yang, Wenqing Zhang*, Caichao Ye*. Polymer-Unit Fingerprint (PUFp): An Accessible Expression of Polymer Organic Semiconductors for Machine Learning. ACS Appl. Mater. Interfaces, 2023, 15(17), 21537–21548.

[10]. Yang Song‡, Hyunmin Kim‡, Ji-Hyun Jang*, Wenjun Bai, Caichao Ye*, Jiamin Gu, Yunfei Bu*. Pt3Ni Alloy Nanoparticle Electro-Catalysts with Unique Core-Shell Structure on Oxygen-Deficient Layered Perovskite for Solid Oxide Cells. Adv. Energy Mater., 2023, 13(42), 2302384.

Research ID: https://www.webofscience.com/wos/author/rid/D-2739-2011