162 citations · 824 across the 33 of their papers we have counts for
33 papers
Efficient and Robust Parameter Optimization of the Unitary Coupled-Cluster Ansatz
Weitang Li, Yufei Ge, Shixin Zhang +2
The variational quantum eigensolver (VQE) framework has been instrumental in advancing near-term quantum algorithms. However, parameter optimization remains a significant bottlenec…
Non-Markovianity Benefits Quantum Dynamics Simulation
Yu-Qin Chen, Shi-Xin Zhang, Shengyu Zhang
Quantum dynamics simulation on analog quantum simulators and digital quantum computer platforms has emerged as a powerful and promising tool for understanding complex non-equilibri…
Multi-task Bioassay Pre-training for Protein-ligand Binding Affinity Prediction
Jiaxian Yan, Zhaofeng Ye, Ziyi Yang +4
Protein-ligand binding affinity (PLBA) prediction is the fundamental task in drug discovery. Recently, various deep learning-based models predict binding affinity by incorporating…
Determination of Molecular Energies via Quantum Imaginary Time Evolution in a Superconducting Qubit System
Zhiwen Zong, Sainan Huai, Tianqi Cai +10
As a valid tool for solving ground state problems, imaginary time evolution (ITE) is widely used in physical and chemical simulations. Different ITE-based algorithms in their quant…
Quantum approximate optimization via learning-based adaptive optimization
Lixue Cheng, Yu-Qin Chen, Shi-Xin Zhang +1
Combinatorial optimization problems are ubiquitous and computationally hard to solve in general. Quantum approximate optimization algorithm (QAOA), one of the most representative q…
TenCirChem: An Efficient Quantum Computational Chemistry Package for the NISQ Era
Weitang Li, Jonathan Allcock, Lixue Cheng +5
TenCirChem is an open-source Python library for simulating variational quantum algorithms for quantum computational chemistry. TenCirChem shows high performance on the simulation o…
Multi-Constraint Molecular Generation using Sparsely Labelled Training Data for Localized High-Concentration Electrolyte Diluent Screening
Jonathan P. Mailoa, Xin Li, Jiezhong Qiu +1
Recently, machine learning methods have been used to propose molecules with desired properties, which is especially useful for exploring large chemical spaces efficiently. However,…
Protein-Ligand Complex Generator & Drug Screening via Tiered Tensor Transform
Jonathan P. Mailoa, Zhaofeng Ye, Jiezhong Qiu +2
The generation of small molecule candidate (ligand) binding poses in its target protein pocket is important for computer-aided drug discovery. Typical rigid-body docking methods ig…
Does qubit connectivity impact quantum circuit complexity?
Pei Yuan, Jonathan Allcock, Shengyu Zhang
Some physical implementation schemes of quantum computing can apply two-qubit gates only on certain pairs of qubits. These connectivity constraints are commonly viewed as a signifi…
A non-Hermitian Ground State Searching Algorithm Enhanced by Variational Toolbox
Yu-Qin Chen, Shi-Xin Zhang, Chang-Yu Hsieh +1
Ground-state preparation for a given Hamiltonian is a common quantum-computing task of great importance and has relevant applications in quantum chemistry, computational material m…
Discrete time crystal enabled by Stark many-body localization
Shuo Liu, Shi-Xin Zhang, Chang-Yu Hsieh +2
Discrete time crystal (DTC) has recently attracted increasing attention, but most DTC models and their properties are only revealed after disorder average. In this Letter, we propo…
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…
ODBO: Bayesian Optimization with Search Space Prescreening for Directed Protein Evolution
Lixue Cheng, Ziyi Yang, Changyu Hsieh +2
Directed evolution is a versatile technique in protein engineering that mimics the process of natural selection by iteratively alternating between mutagenesis and screening in orde…
Suppressing ZZ Crosstalk of Quantum Computers through Pulse and Scheduling Co-Optimization
Lei Xie, Jidong Zhai, Zhenxing Zhang +3
Noise is a significant obstacle to quantum computing, and crosstalk is one of the most destructive types of noise affecting superconducting qubits. Previous approaches to supp…
Retroformer: Pushing the Limits of Interpretable End-to-end Retrosynthesis Transformer
Yue Wan, Benben Liao, Chang-Yu Hsieh +1
Retrosynthesis prediction is one of the fundamental challenges in organic synthesis. The task is to predict the reactants given a core product. With the advancement of machine lear…
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…
Learning Large-scale Network Embedding from Representative Subgraph
Junsheng Kong, Weizhao Li, Ben Liao +6
We study the problem of large-scale network embedding, which aims to learn low-dimensional latent representations for network mining applications. Recent research in the field of n…
Variational quantum simulation of the imaginary-time Lyapunov control for accelerating the ground-state preparation
Yu-Cheng Chen, Yu-Qin Chen, Alice Hu +2
Quantum computers have been widely speculated to offer significant advantages in obtaining the ground state of difficult Hamiltonian in chemistry and physics. In this work, we firs…
Variational Quantum-Neural Hybrid Error Mitigation
Shi-Xin Zhang, Zhou-Quan Wan, Chang-Yu Hsieh +2
Quantum error mitigation (QEM) is crucial for obtaining reliable results on quantum computers by suppressing quantum noise with moderate resources. It is a key factor for successfu…
Probing many-body localization by excited-state VQE
Shuo Liu, Shi-Xin Zhang, Chang-Yu Hsieh +2
Non-equilibrium physics including many-body localization (MBL) has attracted increasing attentions, but theoretical approaches of reliably studying non-equilibrium properties remai…
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…
Fast Extraction of Word Embedding from Q-contexts
Junsheng Kong, Weizhao Li, Zeyi Liu +5
The notion of word embedding plays a fundamental role in natural language processing (NLP). However, pre-training word embedding for very large-scale vocabulary is computationally…
Shortcuts to Adiabaticity for Open Systems in Circuit Quantum Electrodynamics
Zelong Yin, Chunzhen Li, Jonathan Allcock +5
Shortcuts to adiabaticity (STA) are powerful quantum control methods, allowing quick evolution into target states of otherwise slow adiabatic dynamics. Such methods have widespread…