Publications

P. Tuo, Jiale Chen, Ju Li. Flow matching for reaction pathway generation. arXiv. (2025)

design and optimization predictive chemistry molecular representation

P. Tuo, Zezhu Zeng, Jiale Chen, Bingqing Cheng. Scalable multi-temperature free energy sampling of the alchemical space. Journal of Chemical Theory and Computation (accepted). (2025) preprint: arXiv:2503.08063

Preprint design and optimization predictive chemistry data

Fengbo Yuan, Zhaohan Ding, Yun-Pei Liu, Kai Cao, Jiahao Fan, Cao Thang Nguyen, Yuzhi Zhang, Haidi Wang, Yixiao Chen, Jiameng Huang, Tongqi Wen, Mingkang Liu, Yifan Li, Yong-Bin Zhuang, Hao Yu, Ping Tuo, Yaotang Zhang, Yibo Wang, Linfeng Zhang, Han Wang, Jinzhe Zeng. DPDispatcher: Scalable HPC task scheduling for AI-driven science. Journal of Chemical Information and Modeling (accepted). (2025)

automation data

Jinzhe Zeng, Xingliang Peng, Yong-Bin Zhuang, Haidi Wang, Fengbo Yuan, Duo Zhang, Renxi Liu, Yingze Wang, Ping Tuo, Yuzhi Zhang, Yixiao Chen, Yifan Li, Cao Thang Nguyen, Jiameng Huang, Anyang Peng, Marian Rynik, Weihong Xu, Zezhong Zhang, Xu-Yuan Zhou, Tao Chen, Jiahao Fan, Wanrun Jiang, Bowen Li, Denan Li, Haoxi Li, Wenshuo Liang, Ruihao Liao, Liping Liu, Chenxing Luo, Logan Ward, Kaiwei Wan, Junjie Wang, Pan Xiang, Chengqian Zhang, Jingchao Zhang, Rui Zhou, Jia-Xin Zhu, Linfeng Zhang, Han Wang. dpdata: A scalable Python toolkit for atomistic machine learning datasets. Journal of Chemical Information and Modeling (accepted). (2025)

data automation

Yongping Liu, P. Tuo, Fu-Zhi Dai, Zhiyang Yu, Wei Lai, Qi Ding, Peng Yan, Jie Gao, Yunfeng Hu, Yixuan Hu, Yuchi Fan, Wan Jiang. A highly deficient medium-entropy perovskite ceramic for electromagnetic interference shielding under harsh environment. Advanced Materials. (2024) DOI: 10.1002/adma.202400059 :contentReference[oaicite:2]{index=2}

predictive chemistry design and optimization

P. Tuo, Lei Li, Xiaoxu Wang, Jianhui Chen, Zhicheng Zhong, Bo Xu, Fu-Zhi Dai. Spontaneous hybrid nano-domain behavior of the organic–inorganic hybrid perovskites. Advanced Functional Materials. (2023) DOI: 10.1002/adfm.202301663 :contentReference[oaicite:3]{index=3}

predictive chemistry

Q. Ou, P. Tuo, W. Li, X. Wang, Y. Chen, L. Zhang. DeePKS model for halide perovskites with the accuracy of a hybrid functional. The Journal of Physical Chemistry C 127(37), 18755-18764. (2023) DOI: 10.1021/acs.jpcc.3c04703 :contentReference[oaicite:4]{index=4}

predictive chemistry molecular representation

Taiping Hu, Teng Yang, Jianchuan Liu, Bin Deng, Zhengtao Huang, Xiaoxu Wang, Fu-Zhi Dai, Guobing Zhou, Fangjia Fu, P. Tuo, Ben Xu, Shenzhen Xu. A spin-dependent machine learning framework for transition metal oxide battery cathode materials. arXiv. (2023) preprint: arXiv:2309.01146

Preprint predictive chemistry design and optimization data

Jinzhe Zeng, Duo Zhang, Denghui Lu, Pinghui Mo, Zeyu Li, Yixiao Chen, Marian Rynik, Li’ang Huang, Ziyao Li, Shaochen Shi, Yingze Wang, Haotian Ye, P. Tuo, Jiabin Yang, Ye Ding, Yifan Li, Davide Tisi, Qiyu Zeng, Han Bao, Yu Xia, Jiameng Huang, Koki Muraoka, Yibo Wang, Junhan Chang, Fengbo Yuan, Sigbjørn Løland Bore, Chun Cai, Yinnian Lin, Bo Wang, Jiayan Xu, Jia-Xin Zhu, Chenxing Luo, Yuzhi Zhang, Rhys E. A. Goodall, Wenshuo Liang, Anurag Kumar Singh, Sikai Yao, Jingchao Zhang, Renata Wentzcovitch, Jiequn Han, Jie Liu, Weile Jia, Darrin M. York, Roberto Car, Linfeng Zhang, Han Wang. DeePMD-kit v2: A software package for deep potential models. The Journal of Chemical Physics. (2023) DOI: 10.1063/5.0155600

data automation molecular representation

P. Tuo, X. B. Ye, Bi-Cai Pan. A machine-learning based deep potential for seeking the low-lying candidates of Al clusters. Journal of Chemical Physics 152, 114105. (2020)

predictive chemistry design and optimization

P. Tuo, Bi-Cai Pan. Dilute magnetism in Co doped spinel Mg3Si6As8. Journal of Applied Physics 128, 033908. (2020)

predictive chemistry

X. B. Ye, P. Tuo, Bi-Cai Pan. Flatband in a three-dimensional tungsten nitride compound. Journal of Chemical Physics. (2020) DOI: 10.1063/5.0008739

predictive chemistry molecular representation

P. Tuo, Bi-Cai Pan. First-principles study of intrinsic point defects in MgSiAs2. Physical Chemistry Chemical Physics 21, 5295. (2019)

predictive chemistry

P. Tuo, Bi-Cai Pan. New compounds Mg3IV6V8 (IV = Si, Ge, Sn; V = P, As, Sb) and their potential application to photovoltaic materials. Journal of Alloys and Compounds 786, 434-439. (2019) DOI: 10.1016/j.jallcom.2019.01.102 :contentReference[oaicite:7]{index=7}

predictive chemistry design and optimization

S. Li, P. Tuo, J. Xie, X. Zhang, J. Xu, J. Bao, B. Pan, Y. Xie. Ultrathin MXene nanosheets with rich fluorine termination groups realizing efficient electrocatalytic hydrogen evolution. Nano Energy 47, 512-518. (2018)

predictive chemistry design and optimization