For detailed publications: Google Scholar

Author order follows the published articles. * denotes equal contribution.

Peer-Reviewed Journal Articles

[16]. “Exploring entropy landscapes using hard particle Monte Carlo metadynamics”
Charlotte Shiqi Zhao*, Sun-Ting Tsai*, and Sharon C. Glotzer
Proc. Natl. Acad. Sci. 123, e2537764123 (2026)

[15]. “Hybrid Monte Carlo metadynamics (hybrid MC-MetaD)”
Charlotte Shiqi Zhao, Sun-Ting Tsai, and Sharon C. Glotzer
J. Chem. Phys. 164, 024107 (2026)

[14]. “Classification of complex local environments in systems of particle shapes through shape symmetry-encoded data augmentation”
Shih-Kuang Alex Lee, Sun-Ting Tsai, and Sharon C. Glotzer
J. Chem. Phys. 160, 154106 (2024)

[13]. “Driving and characterizing nucleation of urea and glycine polymorphs in water”
Ziyue Zou, Eric R. Beyerle, Sun-Ting Tsai, and Pratyush Tiwary
Proc. Natl. Acad. Sci. 120, e2216099120 (2023)

[12]. “Path sampling of recurrent neural networks by incorporating known physics”
Sun-Ting Tsai, Eric Fields, Yijia Xu, En-Jui Kuo, and Pratyush Tiwary
Nature Communications 13, 7231 (2022)

[11]. “Toward automated sampling of polymorph nucleation and free energies with the SGOOP and metadynamics”
Ziyue Zou, Sun-Ting Tsai, and Pratyush Tiwary
J. Phys. Chem. B 125, 13049-13056 (2021)

[10]. “SGOOP-d: Estimating kinetic distances and reaction coordinate dimensionality for rare event systems from biased/unbiased simulations”
Sun-Ting Tsai, Zachary Smith, and Pratyush Tiwary
J. Chem. Theory Comput. 17, 6757-6765 (2021)

[9]. “Learning molecular dynamics with simple language model built upon long short-term memory neural network”
Sun-Ting Tsai, En-Jui Kuo, and Pratyush Tiwary
Nature Communications 11, 5115 (2020)

[8]. “On the distance between A and B in molecular configuration space”
Sun-Ting Tsai and Pratyush Tiwary
Molecular Simulation, 1-8 (2020)

[7]. “Crumple-origami transition for twisting cylindrical shells”
Li-Min Wang, Sun-Ting Tsai, Chih-Yu Lee, Pai-Yi Hsiao, Jia-Wei Deng, Hung-Chieh Fan Chiang, Yicheng Fei, and Tzay-Ming Hong
Phys. Rev. E 101, 053001 (2020)

[6]. “Reaction coordinates and rate constants for liquid droplet nucleation: Quantifying the interplay between driving force and memory”
Sun-Ting Tsai, Zachary Smith, and Pratyush Tiwary
J. Chem. Phys. 151, 154106 (2019)

[5]. “Kinetics of ligand-protein dissociation from all-atom simulations: Are we there yet?”
Joao Marcelo Ribeiro, Sun-Ting Tsai, Debabrata Pramanik, Yihang Wang, and Pratyush Tiwary
Biochemistry 58, 156-165 (2018)

[4]. “Multi-dimensional spectral gap optimization of order parameters through conditional probability factorization”
Zachary Smith, Debabrata Pramanik*, Sun-Ting Tsai*, and Pratyush Tiwary
J. Chem. Phys. 149, 234105 (2018)

[3]. “Acoustic emission from breaking bamboo chopsticks”
Sun-Ting Tsai, Panpan Huang, Li-Min Wang, Zhengning Yang, Chin-De Chang, and Tzay-Ming Hong
Phys. Rev. Lett. 116, 035501 (2016)

[2]. “Power-law ansatz in complex systems: Excessive loss of information”
Sun-Ting Tsai, Chin-De Chang, Ching-Hao Chang, Meng-Xue Tsai, Nan-Jung Hsu, and Tzay-Ming Hong
Phys. Rev. E 92, 062925 (2015)

[1]. “Significantly enhanced giant Rashba splitting in a thin film of binary alloy”
Wei-Chuan Chen, Tay-Rong Chang, Sun-Ting Tsai, S. Yamamoto, Je-Ming Kuo, Cheng-Maw Cheng, Ku-Ding Tsuei, Koichiro Yaji, Hsin Lin, H.-T. Jeng, Chung-Yu Mou, Iwao Matsuda, and S.-J. Tang
New Journal of Physics 17, 083015 (2015)

Preprints and Manuscripts

[4]. Tobias Dwyer, Hanyi Duan, Charlotte Zhao, Sumitava Kundu, Timothy C. Moore, Sun-Ting Tsai, Xingchen Ye, and Sharon C. Glotzer
Manuscript in preparation.

[3]. “Exploratory digital alchemy for colloidal crystal discovery”
Shih-Kuang Alex Lee, Sun-Ting Tsai, and Sharon C. Glotzer
arXiv:2606.13586 (2026), submitted to npj Soft Matter.

[2]. “Data-driven inverse design for colloidal crystals via digital alchemy simulations”
Sun-Ting Tsai*, Haoxuan Zeng*, and Sharon C. Glotzer
Manuscript in preparation.

[1]. “Harmonic analysis of point group symmetries in particle systems”
Sun-Ting Tsai*, En-Jui Kuo*, and Sharon C. Glotzer
Manuscript available upon request.