| ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties G Xiong, Z Wu, J Yi, L Fu, Z Yang, C Hsieh, M Yin, X Zeng, C Wu, A Lu, ... Nucleic acids research 49 (W1), W5-W14, 2021 | 1766 | 2021 |
| Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models D Jiang, Z Wu, CY Hsieh, G Chen, B Liao, Z Wang, C Shen, D Cao, J Wu, ... Journal of cheminformatics 13, 1-23, 2021 | 569 | 2021 |
| A unified drug–target interaction prediction framework based on knowledge graph and recommendation system Q Ye, CY Hsieh, Z Yang, Y Kang, J Chen, D Cao, S He, T Hou Nature communications 12 (1), 6775, 2021 | 194 | 2021 |
| Interactiongraphnet: A novel and efficient deep graph representation learning framework for accurate protein–ligand interaction predictions D Jiang, CY Hsieh, Z Wu, Y Kang, J Wang, E Wang, B Liao, C Shen, L Xu, ... Journal of medicinal chemistry 64 (24), 18209-18232, 2021 | 169 | 2021 |
| Differentiable quantum architecture search SX Zhang, CY Hsieh, S Zhang, H Yao Quantum Science and Technology 7 (4), 045023, 2022 | 151 | 2022 |
| Physics of lateral triple quantum-dot molecules with controlled electron numbers CY Hsieh, YP Shim, M Korkusinski, P Hawrylak Reports on Progress in Physics 75 (11), 114501, 2012 | 146 | 2012 |
| Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning J Wang, CY Hsieh, M Wang, X Wang, Z Wu, D Jiang, B Liao, X Zhang, ... Nature Machine Intelligence 3 (10), 914-922, 2021 | 135 | 2021 |
| Nonadiabatic dynamics in open quantum-classical systems: Forward-backward trajectory solution CY Hsieh, R Kapral The Journal of chemical physics 137 (22), 2012 | 124 | 2012 |
| MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction XC Zhang, CK Wu, ZJ Yang, ZX Wu, JC Yi, CY Hsieh, TJ Hou, DS Cao Briefings in bioinformatics 22 (6), bbab152, 2021 | 123 | 2021 |
| RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions X Wang, Y Li, J Qiu, G Chen, H Liu, B Liao, CY Hsieh, X Yao Chemical Engineering Journal 420, 129845, 2021 | 117 | 2021 |
| A survey on HHL algorithm: From theory to application in quantum machine learning B Duan, J Yuan, CH Yu, J Huang, CY Hsieh Physics Letters A 384 (24), 126595, 2020 | 104 | 2020 |
| Rethinking the usage of batch normalization and dropout in the training of deep neural networks G Chen, P Chen, Y Shi, CY Hsieh, B Liao, S Zhang arXiv preprint arXiv:1905.05928, 2019 | 102 | 2019 |
| Tensorcircuit: a quantum software framework for the nisq era SX Zhang, J Allcock, ZQ Wan, S Liu, J Sun, H Yu, XH Yang, J Qiu, Z Ye, ... Quantum 7, 912, 2023 | 96 | 2023 |
| A unified stochastic formulation of dissipative quantum dynamics. I. Generalized hierarchical equations CY Hsieh, J Cao The Journal of Chemical Physics 148 (1), 2018 | 95 | 2018 |
| Two-dimensional transition metal dichalcogenides mediated long range surface plasmon resonance biosensors Y Xu, CY Hsieh, L Wu, LK Ang Journal of Physics D: Applied Physics 52 (6), 065101, 2018 | 92 | 2018 |
| Neural predictor based quantum architecture search SX Zhang, CY Hsieh, S Zhang, H Yao Machine Learning: Science and Technology 2 (4), 045027, 2021 | 91 | 2021 |
| Alchemy: A quantum chemistry dataset for benchmarking ai models G Chen, P Chen, CY Hsieh, CK Lee, B Liao, R Liao, W Liu, J Qiu, Q Sun, ... arXiv preprint arXiv:1906.09427, 2019 | 88 | 2019 |
| Analysis of the forward-backward trajectory solution for the mixed quantum-classical Liouville equation CY Hsieh, R Kapral The Journal of chemical physics 138 (13), 2013 | 85 | 2013 |
| Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking Z Wu, J Wang, H Du, D Jiang, Y Kang, D Li, P Pan, Y Deng, D Cao, ... Nature Communications 14 (1), 2585, 2023 | 82 | 2023 |
| TrimNet: learning molecular representation from triplet messages for biomedicine P Li, Y Li, CY Hsieh, S Zhang, X Liu, H Liu, S Song, X Yao Briefings in Bioinformatics 22 (4), bbaa266, 2021 | 82 | 2021 |
Tingjun HouQiushi Professor of Pharmaceutical Science, Zhejiang UniversityVerified email at zju.edu.cn