| Adaptive partitioning by local density‐peaks: An efficient density‐based clustering algorithm for analyzing molecular dynamics trajectories S Liu, L Zhu, FK Sheong, W Wang, X Huang Journal of Computational Chemistry 38 (3), 152-160, 2017 | 40 | 2017 |
| TAPS: A traveling-salesman based automated path searching method for functional conformational changes of biological macromolecules L Zhu, FK Sheong, S Cao, S Liu, IC Unarta, X Huang The Journal of Chemical Physics 150 (12), 2019 | 22 | 2019 |
| Multi-Level DBSCAN: A Hierarchical Density-Based Clustering Method for Analyzing Molecular Dynamics Simulation Trajectories S Liu, S Cao, M Suarez, EC Goonetillek, X Huang bioRxiv, 2021.06. 09.447666, 2021 | 4 | 2021 |
| DiffDock-Site: A Novel Paradigm for Enhanced Protein-Ligand Predictions through Binding Site Identification H Guo, S Liu, M HU, Y Lou, B Jing NeurIPS 2023 Generative AI and Biology (GenBio) Workshop, 2023 | 2 | 2023 |
| SurfBind: Surface Distance aided Geometric Deep Learning for Binding Conformations J WU, W ZENG, S LIU, Y YAO The 37th AAAI Conference on Artificial Intelligence: The 9th International …, 2023 | 1 | 2023 |
| An Efficient Method to Quantify Structural Distributions in Heterogeneous cryo-EM Datasets H Gu, W Wang, IC Unarta, W Zeng, FK Sheong, PPH Cheung, S Liu, ... bioRxiv, 2021.05. 27.446075, 2021 | | 2021 |
| Developing structural clustering algorithms for analyzing molecular dynamics trajectories S Liu The Hong Kong University of Science and Technology, 2020 | | 2020 |
Xuhui HuangHirschfelder Chair in Theoretical Chemistry, University of Wisconsin-Madison (previously at HKUST)Verified email at chem.wisc.edu