Publications
Research contributions and scholarly publications from our group
Total Publications
Total Citations
H-Index
I10-Index
Ab initio characterization of protein molecular dynamics with AI2BMD
Wang, T., He, X., Li, M., Li, Y., Bi, R., Wang, Y., Cheng, C., Shen, X., Meng, J., Zhang, H., Liu, H., Wang, Z., Li, S., Shao, B., & Liu, T. Y.
Enhancing geometric representations for molecules with equivariant vector-scalar interactive message passing
Wang, Y., Wang, T., Li, S., He, X., Li, M., Wang, Z., Zheng, N., Shao, B., & Liu, T. Y.
Overcoming the barrier of orbital-free density functional theory for molecular systems using deep learning
Zhang, H., Liu, S., You, J., Liu, C., Zheng, S., Lu, Z., Wang, T., Zheng, N., & Shao, B.
Improved fragment sampling for ab initio protein structure prediction using deep neural networks
Wang, T., Qiao, Y., Ding, W., Mao, W., Zhou, Y., & Gong, H.
2024
Ab initio characterization of protein molecular dynamics with AI2BMD
Wang, T., He, X., Li, M., Li, Y., Bi, R., Wang, Y., Cheng, C., Shen, X., Meng, J., Zhang, H., Liu, H., Wang, Z., Li, S., Shao, B., & Liu, T. Y. (2024). Nature, 635, 1019-1027.
Overcoming the barrier of orbital-free density functional theory for molecular systems using deep learning
Zhang, H., Liu, S., You, J., Liu, C., Zheng, S., Lu, Z., Wang, T., Zheng, N., & Shao, B. (2024). Nature Computational Science, 4(3), 210-223.
Enhancing geometric representations for molecules with equivariant vector-scalar interactive message passing
Wang, Y., Wang, T., Li, S., He, X., Li, M., Wang, Z., Zheng, N., Shao, B., & Liu, T. Y. (2024). Nature Communications, 15(1), 313.
Long-short-range message-passing: A physics-informed framework to capture non-local interaction for scalable molecular dynamics simulation
Li, Y., Wang, Y., Huang, L., Yang, H., Wei, X., Zhang, J., Wang, T., Wang, Z., Shao, B., & Liu, T. Y.International Conference on Learning Representations (ICLR).
U.S. Patent Application No. 18/687,404
Wang, T., Shao, B., & Liu, T. Y.Patent.
U.S. Patent Application No. 18/037,682
Wang, T., Shao, B., & Liu, T. Y.Patent.
Innovative application of a novel di-d-fructofuranose 1, 2': 2, 3'-dianhydride hydrolase (DFA-IIIase) from Duffyella gerundensis A4 to burdock root to improve nutrition
Yu, S., Wang, Z., Li, Q., Wang, T., & Zhao, W. (2024). Food & Function, 15(2), 1021-1030.
2023
Efficiently incorporating quintuple interactions into geometric deep learning force fields
Wang, Z., Liu, G., Zhou, Y., Wang, T., & Shao, B. (2023). Conference on Neural Information Processing Systems (NeurIPS), 36, 77043-77055.
Geometric transformer with interatomic positional encoding
Wang, Y., Li, S., Wang, T., Shao, B., Zheng, N., & Liu, T. Y. (2023). Conference on Neural Information Processing Systems (NeurIPS), 36, 55981-55994.
AIMD-Chig: Exploring the conformational space of a 166-atom protein Chignolin with ab initio molecular dynamics
Wang, T., He, X., Li, M., Shao, B., & Liu, T. Y. (2023). Scientific Data, 10(1), 549.
Showing first 10 publications - Total: 29 publications (2013-2024)