134 citations · 574 across the 19 of their papers we have counts for
21 papers
Variational Quantum Simulations of Finite-Temperature Dynamical Properties via Thermofield Dynamics
Chee Kong Lee, Shi-Xin Zhang, Chang-Yu Hsieh +2
The recent advancement of quantum computer hardware offers the potential to simulate quantum many-body systems beyond the capability of its classical counterparts. However, most cu…
TensorCircuit: a Quantum Software Framework for the NISQ Era
Shi-Xin Zhang, Jonathan Allcock, Zhou-Quan Wan +13
TensorCircuit is an open source quantum circuit simulator based on tensor network contraction, designed for speed, flexibility and code efficiency. Written purely in Python, and bu…
A photonic chip-based machine learning approach for the prediction of molecular properties
Hui Zhang, Jonathan Wei Zhong Lau, Lingxiao Wan +7
Machine learning methods have revolutionized the discovery process of new molecules and materials. However, the intensive training process of neural networks for molecules with eve…
Graph Self-Supervised Learning for Optoelectronic Properties of Organic Semiconductors
Zaixi Zhang, Qi Liu, Shengyu Zhang +3
The search for new high-performance organic semiconducting molecules is challenging due to the vastness of the chemical space, machine learning methods, particularly deep learning…
ProtGNN: Towards Self-Explaining Graph Neural Networks
Zaixi Zhang, Qi Liu, Hao Wang +2
Despite the recent progress in Graph Neural Networks (GNNs), it remains challenging to explain the predictions made by GNNs. Existing explanation methods mainly focus on post-hoc e…
Motif-based Graph Self-Supervised Learning for Molecular Property Prediction
Zaixi Zhang, Qi Liu, Hao Wang +2
Predicting molecular properties with data-driven methods has drawn much attention in recent years. Particularly, Graph Neural Networks (GNNs) have demonstrated remarkable success i…
Variational Quantum Simulation of Chemical Dynamics with Quantum Computers
Chee-Kong Lee, Chang-Yu Hsieh, Shengyu Zhang +1
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potentia…
Simulation of Condensed-Phase Spectroscopy with Near-term Digital Quantum Computer
Chee-Kong Lee, Chang-Yu Hsieh, Shengyu Zhang +1
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the e…
Variational Quantum-Neural Hybrid Eigensolver
Shi-Xin Zhang, Zhou-Quan Wan, Chee-Kong Lee +3
The variational quantum eigensolver (VQE) is one of the most representative quantum algorithms in the noisy intermediate-size quantum (NISQ) era, and is generally speculated to del…
Simulating Energy Transfer in Molecular Systems with Digital Quantum Computers
Chee-Kong Lee, Jonathan Wei Zhong Lau, Liang Shi +1
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable th…
A Neural-Network Variational Quantum Algorithm for Many-Body Dynamics
Chee-Kong Lee, Pranay Patil, Shengyu Zhang +1
We propose a neural-network variational quantum algorithm to simulate the time evolution of quantum many-body systems. Based on a modified restricted Boltzmann machine (RBM) wavefu…
Optimizing Quantum Annealing Schedules with Monte Carlo Tree Search enhanced with neural networks
Yu-Qin Chen, Yu Chen, Chee-Kong Lee +2
Quantum annealing is a practical approach to approximately implement the adiabatic quantum computational model under a real-world setting. The goal of an adiabatic algorithm is to…
Unitary-Coupled Restricted Boltzmann Machine Ansatz for Quantum Simulations
Chang-yu Hsieh, Qiming Sun, Shengyu Zhang +1
Neural-Network Quantum State (NQS) has attracted significant interests as a powerful wave-function ansatz to model quantum phenomena. In particular, a variant of NQS based on the r…
Deep Learning for Optoelectronic Properties of Organic Semiconductors
Chengqiang Lu, Qi Liu, Qiming Sun +4
Atomistic modeling of energetic disorder in organic semiconductors (OSCs) and its effects on the optoelectronic properties of OSCs requires a large number of excited-state electron…
Alchemy: A Quantum Chemistry Dataset for Benchmarking AI Models
Guangyong Chen, Pengfei Chen, Chang-Yu Hsieh +9
We introduce a new molecular dataset, named Alchemy, for developing machine learning models useful in chemistry and material science. As of June 20th 2019, the dataset comprises of…
The Enhancement of Interfacial Exciton Dissociation by Energetic Disorder is a Nonequilibrium Effect
Liang Shi, Chee Kong Lee, Adam P. Willard
The dissociation of excited electron-hole pairs is a microscopic process that is fundamental to the performance of photovoltaic systems. For this process to be successful, the oppo…
A Model of Charge Transfer Excitons: Diffusion, Spin Dynamics, and Magnetic Field Effects
Chee Kong Lee, Liang Shi, Adam P. Willard
In this letter we explore how the microscopic dynamics of charge transfer (CT) excitons are influenced by the presence of an external magnetic field in disordered molecular semicon…
Quantum Diffusion on Molecular Tubes: Universal Scaling of the 1D to 2D Transition
Chern Chuang, Chee Kong Lee, Jeremy M. Moix +2
The transport properties of disordered systems are known to depend critically on dimensionality. We study the diffusion coefficient of a quantum particle confined to a lattice on t…
Coherent quantum transport in disordered systems: A unified polaron treatment of hopping and band-like transport
Chee Kong Lee, Jeremy Moix, Jianshu Cao
Quantum transport in disordered systems is studied using a polaron-based master equation. The polaron approach is capable of bridging the results from the coherent band-like transp…
Excitonic energy transfer in light-harvesting complexes in purple bacteria
Jun Ye, Kewei Sun, Yang Zhao +3
Two distinct approaches, the Frenkel-Dirac time-dependent variation and the Haken-Strobl model, are adopted to study energy transfer dynamics in single-ring and double-ring light-h…
Accuracy of Second Order Perturbation theory in the Polaron and Variational Polaron Frames
Chee Kong Lee, Jeremy Moix, Jianshu Cao
In the study of open quantum systems, the polaron transformation has recently attracted a renewed interest as it offers the possibility to explore the strong system-bath coupling r…