Chang-Yu Hsieh

发表

Utilizing Edge Features in Graph Neural Networks via Variational Information Maximization

Shengyu Zhang, Pengfei Chen, Weiwen Liu, 2019, ArXiv.

Graph Self-Supervised Learning for Optoelectronic Properties of Organic Semiconductors

Chang-Yu Hsieh, Chee-Kong Lee, L. Shi, 2021, 2112.01633.

Non-Markovian Noise Characterization with the Transfer Tensor Method

Shengyu Zhang, J. Allcock, Chang-Yu Hsieh, 2019, 1905.10941.

A survey on HHL algorithm: From theory to application in quantum machine learning

Chang-Yu Hsieh, Chao-Hua Yu, Bojia Duan, 2020 .

Deep Learning for Optoelectronic Properties of Organic Semiconductors

Qiming Sun, Shengyu Zhang, Chang-Yu Hsieh, 2019, 1910.13551.

TensorCircuit: a Quantum Software Framework for the NISQ Era

J. Qiu, J. Allcock, Chang-Yu Hsieh, 2022, 2205.10091.

Variational Quantum Simulations of Finite-Temperature Dynamical Properties via Thermofield Dynamics

Chang-Yu Hsieh, Chee-Kong Lee, L. Shi, 2022, 2206.05571.

Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

Chang-Yu Hsieh, Guangyong Chen, Tingjun Hou, 2020, Journal of Cheminformatics.

Spectral-Transfer-Tensor Method for Characterizing Non-Markovian Noise

Chang-Yu Hsieh, Shengyu Zhang, Yicong Zheng, 2022, Physical Review Applied.

Nonadiabatic Dynamics via the Symmetrical Quasi-Classical Method in the Presence of Anharmonicity.

Jianshu Cao, Chang-Yu Hsieh, Eitan Geva, 2018, The journal of physical chemistry letters.

Probing many-body localization by excited-state VQE

Chang-Yu Hsieh, Shengyu Zhang, Shuo Liu, 2021, 2111.13719.

The Prospects of Monte Carlo Antibody Loop Modelling on a Fault-Tolerant Quantum Computer

S. Adaszewski, J. Allcock, A. Vangone, 2021, Frontiers in Drug Discovery.

Neural-network variational quantum algorithm for simulating many-body dynamics

Shengyu Zhang, Chang-Yu Hsieh, P. Patil, 2020, Physical Review Research.

Noise Characterization: Keeping Reduction Based Per-turbed Quantum Walk Search Optimal

Chen-Fu Chiang, Chang-Yu Hsieh, 2019, EPJ Web of Conferences.

Optimizing Quantum Walk Search on a Reduced Uniform Complete Multi-Partite Graph

Chen-Fu Chiang, Chang-Yu Hsieh, 2017, 1706.05403.

Discrete time crystal enabled by Stark many-body localization

Chang-Yu Hsieh, Shengyu Zhang, Shuo Liu, 2022, 2208.02866.

Non-Hermitian ground-state-searching algorithm enhanced by a variational toolbox

Chang-Yu Hsieh, Shengyu Zhang, Yu-Qin Chen, 2022, Physical Review A.

Transfer learning with graph neural networks for optoelectronic properties of conjugated oligomers.

Chang-Yu Hsieh, Chee-Kong Lee, Qiming Sun, 2020, The Journal of chemical physics.

Retroformer: Pushing the Limits of End-to-end Retrosynthesis Transformer

Chang-Yu Hsieh, Shengyu Zhang, Ben Liao, 2022, ICML.

Hamiltonian-based data loading with shallow quantum circuits

Chang-Yu Hsieh, Bo-jia Duan, 2022, Physical Review A.

Quantum imaginary-time control for accelerating the ground-state preparation

Shengyu, Chang-Yu Hsieh, Shengyu Zhang, 2023, Physical Review Research.

A unified stochastic formulation of dissipative quantum dynamics. II. Beyond linear response of spin baths.

Jianshu Cao, Chang-Yu Hsieh, 2017, The Journal of chemical physics.

Differentiable quantum architecture search

Chang-Yu Hsieh, Shengyu Zhang, Hong Yao, 2020, Quantum Science and Technology.

ReMODE: a deep learning-based web server for target-specific drug design

Jike Wang, Chang-Yu Hsieh, P. Pan, 2022, J. Cheminformatics.

Resonant transition-based quantum computation

Chen-Fu Chiang, Chang-Yu Hsieh, 2017, Quantum Information Processing.

Frequency-dependent current noise in quantum heat transfer: A unified polaron calculation.

Jianshu Cao, Chang-Yu Hsieh, Junjie Liu, 2017, The Journal of chemical physics.

Analysis of geometric phase effects in the quantum-classical Liouville formalism.

Raymond Kapral, Ilya G Ryabinkin, Artur F Izmaylov, 2013, The Journal of chemical physics.

Valence holes as Luttinger spinor based qubits in quantum dots

Chang-Yu Hsieh, M. Korkusinski, P. Hawrylak, 2009, 0908.2105.

TrimNet: learning molecular representation from triplet messages for biomedicine

Shengyu Zhang, Sen Song, Xianggen Liu, 2020, Briefings Bioinform..

Deep Learning for Optoelectronic Properties of Organic Semiconductors

Shengyu Zhang, Chang-Yu Hsieh, Chee-Kong Lee, 2019, The Journal of Physical Chemistry C.

RetroPrime: A Diverse, Plausible and Transformer-based Method for Single-Step Retrosynthesis Predictions

Huanxiang Liu, Jiezhong Qiu, Benben Liao, 2021 .

Discrete Time Crystal Enabled by Stark Many-Body Localization.

Chang-Yu Hsieh, Shengyu Zhang, Shuo Liu, 2022, Physical review letters.

Antibody loop modelling on a quantum computer

S. Adaszewski, J. Allcock, A. Vangone, 2021 .

Two-dimensional transition metal dichalcogenides mediated long range surface plasmon resonance biosensors

Chang-Yu Hsieh, L. Ang, Yi Xu, 2017, Journal of Physics D: Applied Physics.

Two-dimensional transition metal dichalcogenides mediated long range surface plasmon resonance biosensors

Chang-Yu Hsieh, L. Ang, Yi Xu, 2018, Journal of Physics D: Applied Physics.

A unified stochastic formulation of dissipative quantum dynamics. I. Generalized hierarchical equations.

Jianshu Cao, Chang-Yu Hsieh, 2017, The Journal of chemical physics.

Physics of lateral triple quantum-dot molecules with controlled electron numbers

Chang-Yu Hsieh, M. Korkusinski, P. Hawrylak, 2012, Reports on progress in physics. Physical Society.

Variational Quantum Simulation of Chemical Dynamics with Quantum Computers.

Chang-Yu Hsieh, Chee-Kong Lee, L. Shi, 2021, Journal of chemical theory and computation.

Variational Quantum-Neural Hybrid Eigensolver.

Chang-Yu Hsieh, Chee-Kong Lee, Shengyu Zhang, 2021, Physical review letters.

Simulation of Condensed-Phase Spectroscopy with Near-Term Digital Quantum Computers.

Chang-Yu Hsieh, Chee-Kong Lee, L. Shi, 2021, Journal of chemical theory and computation.

Neural predictor based quantum architecture search

Chang-Yu Hsieh, Shengyu Zhang, Shi-Xin Zhang, 2021, Mach. Learn. Sci. Technol..

Unitary-coupled restricted Boltzmann machine ansatz for quantum simulations

Chang-Yu Hsieh, Chee-Kong Lee, Shengyu Zhang, 2021, npj Quantum Information.

Unitary-coupled restricted Boltzmann machine ansatz for quantum simulations

Shengyu Zhang, Qiming Sun, Chang-yu Hsieh, 2019, npj Quantum Information.

Probing many-body localization by excited-state variational quantum eigensolver

Chang-Yu Hsieh, Shengyu Zhang, Shuo Liu, 2023, Physical Review B.

TensorCircuit: a Quantum Software Framework for the NISQ Era

J. Qiu, J. Allcock, Chang-Yu Hsieh, 2022, Quantum.

Resonant transition-based quantum computation

Chen-Fu Chiang, Chang-Yu Hsieh, Chen-Fu Chiang, 2017, Quantum Inf. Process..

Variational Quantum-Neural Hybrid Error Mitigation

Chang-Yu Hsieh, Shengyu Zhang, Z. Wan, 2021, 2112.10380.

Optimizing quantum annealing schedules with Monte Carlo tree search enhanced with neural networks

Chang-Yu Hsieh, Chee-Kong Lee, Shengyu Zhang, 2020, Nature Machine Intelligence.

Optimizing Quantum Annealing Schedules: From Monte Carlo Tree Search to QuantumZero

Yu Chen, Chang-Yu Hsieh, Shengyu Zhang, 2020 .

Variational Quantum Simulations of Finite-Temperature Dynamical Properties via Thermofield Dynamics

Chang-Yu Hsieh, Chee-Kong Lee, L. Shi, 2022, 2206.05571.

Accurate Long-Time Mixed Quantum-Classical Liouville Dynamics via the Transfer Tensor Method.

Jianshu Cao, Alexei A Kananenka, Eitan Geva, 2016, The journal of physical chemistry letters.

MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction

Dong-Sheng Cao, Tingjun Hou, Zhi-Jiang Yang, 2021, Briefings Bioinform..

Heat transfer statistics in mixed quantum-classical systems.

Chang-Yu Hsieh, Junjie Liu, D. Segal, 2018, The Journal of chemical physics.

An equivariant generative framework for molecular graph-structure Co-design

Chang-Yu Hsieh, Zaixin Zhang, Qi Liu, 2023, bioRxiv.

Alchemy: A Quantum Chemistry Dataset for Benchmarking AI Models pdf

Pengfei Chen, Shengyu Zhang, Renjie Liao, 2019, ArXiv.

Rethinking the Usage of Batch Normalization and Dropout in the Training of Deep Neural Networks pdf

Pengfei Chen, Chang-Yu Hsieh, Guangyong Chen, 2019, ArXiv.

Quantum Algorithms for Feedforward Neural Networks

Iordanis Kerenidis, Chang-Yu Hsieh, Shengyu Zhang, 2018, ACM Transactions on Quantum Computing.

Mining Toxicity Information from Large Amounts of Toxicity Data.

Jike Wang, Chang-Yu Hsieh, Tingjun Hou, 2021, Journal of medicinal chemistry.

Improved GNNs for Log D7.4 Prediction by Transferring Knowledge from Low-Fidelity Data

Aiping Lu, Chang-Yu Hsieh, Li Fu, 2023, J. Chem. Inf. Model..

MetalProGNet: a structure-based deep graph model for metalloprotein–ligand interaction predictions

Jike Wang, Chang-Yu Hsieh, Tingjun Hou, 2023, Chemical science.

Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking

Jike Wang, Chang-Yu Hsieh, P. Pan, 2023, Nature communications.

Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method

Tingjun Hou, Zhenxing Wu, Chang-Yu Hsieh, 2021, Briefings Bioinform..

Nonadiabatic dynamics in open quantum-classical systems: forward-backward trajectory solution.

Raymond Kapral, Chang-Yu Hsieh, R. Kapral, 2012, The Journal of chemical physics.

Analysis of the forward-backward trajectory solution for the mixed quantum-classical Liouville equation.

Raymond Kapral, Chang-Yu Hsieh, R. Kapral, 2013, The Journal of chemical physics.

Achieving ultrafast topologically-protected vibrational energy transfer in a dimer chain

Chang-Yu Hsieh, G. Hanna, Pablo Carpio‐Martínez, 2018, Chemical Physics.

Molecular Generation with Reduced Labeling through Constraint Architecture

Jike Wang, Junmei Wang, Chang-Yu Hsieh, 2023, J. Chem. Inf. Model..

Unusual Transport Properties with Non-Commutative System-Bath Coupling Operators.

Jianshu Cao, Chang-Yu Hsieh, Chenru Duan, 2019, The journal of physical chemistry letters.

Sample-efficient Multi-objective Molecular Optimization with GFlowNets

Chang-Yu Hsieh, Jian Wu, Tingjun Hou, 2023, ArXiv.

Correlation Functions in Open Quantum-Classical Systems

Chang-Yu Hsieh, Raymond Kapral, R. Kapral, 2013, Entropy.

Forward–backward solution of quantum-classical Liouville equation in the adiabatic mapping basis

R. Kapral, Chang-Yu Hsieh, J. Schofield, 2013 .

A mixed quantum-classical Liouville study of the population dynamics in a model photo-induced condensed phase electron transfer reaction.

Chang-Yu Hsieh, G. Hanna, N. Rekik, 2013, The Journal of chemical physics.

Deep Generation Model Guided by the Docking Score for Active Molecular Design.

Chang-Yu Hsieh, Tingjun Hou, Yuwei Yang, 2023, Journal of chemical information and modeling.

Variational quantum simulation of the imaginary-time Lyapunov control for accelerating the ground-state preparation

Chang-Yu Hsieh, Shengyu Zhang, A. Hu, 2021, 2112.11782.

Introducing block design in graph neural networks for molecular properties prediction

Huanxiang Liu, Xiaojun Yao, Pengyong Li, 2021 .

Spectral Transfer Tensor Method for Non-Markovian Noise Characterization

Chang-Yu Hsieh, Shengyu Zhang, Yicong Zheng, 2020, 2012.10094.

Quantum circuits based on coded qubits encoded in chirality of electron spin complexes in triple quantum dots

Chang-Yu Hsieh, P. Hawrylak, 2010, 1004.1344.

A quantum extension of SVM-perf for training nonlinear SVMs in almost linear time

Chang-Yu Hsieh, Jonathan Allcock, J. Allcock, 2020, Quantum.

Retroformer: Pushing the Limits of Interpretable End-to-end Retrosynthesis Transformer

Chang-Yu Hsieh, Shengyu Zhang, Ben Liao, 2022, ICML.

MF-SuP-pKa: Multi-fidelity modeling with subgraph pooling mechanism for pKa prediction

Chang-Yu Hsieh, Tingjun Hou, Shengyu Zhang, 2022, Acta pharmaceutica Sinica. B.

Probing many-body localization by excited-state variational quantum eigensolver

Chang-Yu Hsieh, Shengyu Zhang, Shuo Liu, 2021, Physical Review B.

Neural network encoded variational quantum algorithms

Shenmin Zhang, Chang-Yu Hsieh, Jiaqi Miao, 2023, 2308.01068.

Integrating multi-modal deep learning on knowledge graph for the discovery of synergistic drug combinations against infectious diseases

Shibo He, Chang-Yu Hsieh, Dan Li, 2023, Cell Reports Physical Science.

Variational Quantum‐Neural Hybrid Error Mitigation

Chang-Yu Hsieh, Shengyu Zhang, Z. Wan, 2021, Advanced Quantum Technologies.

Artificial Haldane gap material on a semiconductor chip

Chang-Yu Hsieh, P. Hawrylak, Anand Sharma, 2010 .

ResGen is a pocket-aware 3D molecular generation model based on parallel multiscale modelling

Chang-Yu Hsieh, Guangyong Chen, Hongyan Du, 2023, Nature Machine Intelligence.

Delete: Deep Lead Optimization Enveloped in Protein Pocket through Unified Deleting Strategies and a Structure-aware Network

Chang-Yu Hsieh, Guangyong Chen, P. Pan, 2023, 2308.02172.

Efficient and accurate large library ligand docking with KarmaDock

Chang-Yu Hsieh, Guangyong Chen, Zhe Wang, 2023, Nature Computational Science.

MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation

Chang-Yu Hsieh, Yixuan Wu, Ben Liao, 2023, IJCAI.

ALipSol: An Attention-Driven Mixture-of-Experts Model for Lipophilicity and Solubility Prediction

Junmei Wang, Chang-Yu Hsieh, Tingjun Hou, 2022, J. Chem. Inf. Model..

Fast Extraction of Word Embedding from Q-contexts

Jiezhong Qiu, Zeyi Liu, Chang-Yu Hsieh, 2021, CIKM.

Charged-impurity-induced dephasing of a voltage-controlled coded qubit based on electron spin in a triple quantum dot

Chang-Yu Hsieh, M. Korkusinski, P. Hawrylak, 2009 .

Neural-network-encoded variational quantum algorithms

Shenmin Zhang, Chang-Yu Hsieh, Jiaqi Miao, 2023, Physical Review Applied.

Sample-efficient Multi-objective Molecular Optimization with GFlowNets

Chang-Yu Hsieh, Jian Wu, Tingjun Hou, 2023, NeurIPS.

A generalized protein–ligand scoring framework with balanced scoring, docking, ranking and screening powers

Chang-Yu Hsieh, P. Pan, Dan Li, 2023, Chemical science.

How Good Are Current Docking Programs at Nucleic Acid-Ligand Docking? A Comprehensive Evaluation.

Jike Wang, Chang-Yu Hsieh, Tingjun Hou, 2023, Journal of chemical theory and computation.

Artificial Haldane gap material on a semiconductor chip

Chang-Yu Hsieh, P. Hawrylak, Anand Sharma, 2010, 1003.3162.

Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center

Huanxiang Liu, Chang-Yu Hsieh, Hongyan Du, 2023, Research.