Chang-Yu Hsieh
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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
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), 1-23, 2021
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
Nonadiabatic dynamics in open quantum-classical systems: Forward-backward trajectory solution
CY Hsieh, R Kapral
The Journal of chemical physics 137 (22), 22A507, 2012
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), 134110, 2013
A unified stochastic formulation of dissipative quantum dynamics. I. Generalized hierarchical equations
CY Hsieh, J Cao
The Journal of Chemical Physics 148 (1), 014103, 2018
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
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
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
Accurate long-time mixed quantum-classical Liouville dynamics via the transfer tensor method
AA Kananenka, CY Hsieh, J Cao, E Geva
The journal of physical chemistry letters 7 (23), 4809-4814, 2016
A unified stochastic formulation of dissipative quantum dynamics. II. Beyond linear response of spin baths
CY Hsieh, J Cao
The Journal of Chemical Physics 148 (1), 014104, 2018
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
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
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
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
Differentiable quantum architecture search
SX Zhang, CY Hsieh, S Zhang, H Yao
Quantum Science and Technology 7 (4), 045023, 2022
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
A mixed quantum-classical Liouville study of the population dynamics in a model photo-induced condensed phase electron transfer reaction
N Rekik, CY Hsieh, H Freedman, G Hanna
The Journal of Chemical Physics 138 (14), 144106, 2013
Quantum algorithms for feedforward neural networks
J Allcock, CY Hsieh, I Kerenidis, S Zhang
ACM Transactions on Quantum Computing 1 (1), 1-24, 2020
Nonadiabatic dynamics via the symmetrical quasi-classical method in the presence of anharmonicity
AA Kananenka, CY Hsieh, J Cao, E Geva
The Journal of Physical Chemistry Letters 9 (2), 319-326, 2018
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