Article
Multidisciplinary Sciences
Andriyan Bayu Suksmono, Yuichiro Minato
Summary: This paper presents new quantum computing methods for finding higher order H-matrices by adopting classical searching techniques, leading to successful discovery of H-matrices of order up to more than one hundred. The proposed method allows for verification of the solutions through an orthogonality test in polynomial time, which is atypical for solving hard optimization problems.
SCIENTIFIC REPORTS
(2022)
Review
Chemistry, Multidisciplinary
Zhe Liu, Alessandro Sergi, Gabriel Hanna
Summary: Mixed quantum-classical dynamics is an efficient method for simulating the dynamics of quantum subsystems coupled to many-body environments. The recently developed DECIDE method has shown high accuracy and low computational cost, but has mainly been applied using subsystem and adiabatic energy bases. This review provides a step-by-step derivation of the DECIDE approach in a quantum harmonic oscillator position basis for a hydrogen bond model, demonstrating energy conservation and calculating various quantities of interest. Limitations of incomplete basis representation are also discussed.
APPLIED SCIENCES-BASEL
(2022)
Article
Quantum Science & Technology
Youssef Khedif, Saeed Haddadi, Mohammed Daoud, Hazhir Dolatkhah, Mohammad Reza Pourkarimi
Summary: This study investigates the isotropic Heisenberg two-spin-1/2 model in the XXX configuration under an external transverse nonuniform magnetic field at thermal equilibrium. The research focuses on the variation of spin-spin exchange coupling strength with respect to position, and studies the effects of inter-spin relative coupling distance and nonuniform magnetic field on the thermal evolution of quantum correlations. The findings show that quantum correlations can be scaled in the bipartite system by adjusting the coupling distance, temperature, and magnetic field. Astonishingly, geometric quantum discord exhibits long-term behavior compared to entanglement over the coupling distance. Moreover, separable quantum states with nonzero quantum correlations are shown to exist in terms of trace discord. Additionally, the quantum correlations shared between the considered bipartite system parts are only of the entanglement type for certain temperature and magnetic field values. A phase transition between entangled and unentangled states can be detected by observing the entanglement behavior in terms of the magnetic field and coupling distance. Furthermore, a correspondence between thermal entanglement and thermal non-classical correlations can be observed for strong magnetic field values. This research opens up a new perspective on the role of the Heitler-London approach in preserving non-classical correlations.
QUANTUM INFORMATION PROCESSING
(2022)
Article
Multidisciplinary Sciences
Helena Lopes, Susana P. Silva, Joao Paulo Carvalho, Jose Machado
Summary: A numerical approach combining heat transfer and kinetics models was developed to predict the evolution of the vulcanization process of cork-rubber slabs. Optimum process parameters for each thickness slab were determined using experimental data, without compromising the homogeneity and characteristics of the final product.
SCIENTIFIC REPORTS
(2022)
Article
Nuclear Science & Technology
Bohyun Yoon, Kunok Chang
Summary: The thermal conductivity of uranium oxide (UO2) with pores and grain boundaries is investigated using simulations based on the finite-difference method. The study quantifies the effects of porosity, pore size, and grain size on the thermal conductivity of UO2. A new empirical model is developed to predict the thermal conductivity of porous polycrystalline UO2 fuel.
NUCLEAR ENGINEERING AND TECHNOLOGY
(2022)
Article
Astronomy & Astrophysics
Pooja Siwach, Kaytlin Harrison, Baha Balantekin
Summary: This paper simulates the time evolution of collective neutrino oscillations on a quantum computer and explores the generalization and optimization of the Trotter-Suzuki approximation. It also investigates a more efficient hybrid quantum-classical algorithm to solve the problem on noisy quantum devices.
Article
Quantum Science & Technology
Avinash Chalumuri, Raghavendra Kune, B. S. Manoj
Summary: This study introduces the Quantum Multi-Class Classifier (QMCC), a hybrid model based on both quantum and classical computers for machine learning tasks, utilizing quantum properties such as superposition and entanglement to achieve high classification accuracy. Quantum simulations on benchmark datasets demonstrate that the proposed QMCC model achieved classification accuracy of 92.10% for the Iris dataset, 89.50% for the Banknote Authentication dataset, and 91.73% for the Wireless Indoor Localization dataset.
QUANTUM INFORMATION PROCESSING
(2021)
Article
Quantum Science & Technology
Samuel Nolan, Augusto Smerzi, Luca Pezze
Summary: This theoretical study introduces a new method for Bayesian estimation using artificial neural networks, which shows superior performance with limited calibration data and is suitable for black-box sensors without explicit fitting models.
NPJ QUANTUM INFORMATION
(2021)
Article
Computer Science, Hardware & Architecture
Hyeokjea Kwon, Joonwoo Bae
Summary: This article presents a scheme to mitigate errors in measurement readout with NISQ devices by dealing with unknown quantum noise, which is implemented in two quantum algorithms and shows an enhancement in the statistics of measurement outcomes for both algorithms using NISQ devices.
IEEE TRANSACTIONS ON COMPUTERS
(2021)
Article
Optics
Hadrien Chevalier, A. J. Paige, Hyukjoon Kwon, M. S. Kim
Summary: This study focuses on the behavior of classical states of light in quantum optics, particularly in cases of low average photon numbers, showing how negative measurements can be performed and how the Leggett-Garg inequalities may be violated.
Article
Physics, Multidisciplinary
Eli Chertkov, Justin Bohnet, David Francois, John Gaebler, Dan Gresh, Aaron Hankin, Kenny Lee, David Hayes, Brian Neyenhuis, Russell Stutz, Andrew C. Potter, Michael Foss-Feig
Summary: An experiment with a trapped-ion quantum processor demonstrates the efficient simulation of the evolution of infinite entangled states using holographic technique and quantum tensor-network methods. The results show excellent quantitative agreement with theoretical predictions, indicating the potential of practical quantum computational advantage in science and technology.
Article
Physics, Multidisciplinary
Isaac H. Kim, Bowen Shi, Kohtaro Kato, Victor V. Albert
Summary: (English Summary:)
We study a (2 + 1)-dimensional gapped quantum many-body system that may have a topologically protected energy current at its edge. The magnitude of this current is determined by the temperature and the chiral central charge, which is associated with the effective field theory of the edge. We derive a formula for the chiral central charge that is determined solely by the many-body ground state wave function in the bulk, similar to the topological entanglement entropy. According to our formula, a nonzero chiral central charge creates a topological obstruction that prevents the ground state wave function from being real-valued in any local product basis.
PHYSICAL REVIEW LETTERS
(2022)
Article
Optics
M. Algarni, S. Abdel-Khalek, K. Berrada
Summary: In this manuscript, a quantum physical model with a two-atom system and a quantized field in thermal spin states is introduced. The effects of the main parameters on atom-atom coherence, atoms-field entanglement, atom-atom entanglement, and classical correlation are studied. It is found that despite the presence of thermal noise, a significant amount of coherence, entanglement, and classical correlation can still be maintained during the time evolution, depending on the values of the spin number. The results also indicate that the thermal spin states can generate the maximum amount of coherence, entanglement, and classical correlation during the dynamics.
LASER PHYSICS LETTERS
(2023)
Article
Quantum Science & Technology
Svetlana Vlasenko, Alexander Mikhalychev, Samaneh Pakniyat, George Hanson, Amir Boag, Gregory Slepyan, Dmitri Mogilevtsev
Summary: This article demonstrates the emulation of several fundamental quantum mechanical experiments using coherent states with a large number of photons. These experiments include Hong-Ou-Mandel interference, phase measurements with NOON states, and specifically structured revivals in the Jaynes-Cummings model. Additionally, the article shows that certain classes of bright non-classical states can be efficiently emulated using this technique, regardless of the average photon number of these states.
ADVANCED QUANTUM TECHNOLOGIES
(2023)
Article
Physics, Multidisciplinary
Shihao Zhang, Jiacheng Bao, Yifan Sun, Lvzhou Li, Houjun Sun, Xiangdong Zhang
Summary: Constant-depth quantum circuits on 2D grids are proven to have a computational quantum advantage over classical circuits. A two-stage classical strategy is proposed to simulate the sampling of 2D graph states, which combines traditional classical algorithms and an explicit gate-based classical circuit. The strategy is shown to be feasible through theoretical analysis and implementation on a programmable gate array platform.
ANNALEN DER PHYSIK
(2023)
Article
Chemistry, Physical
Phillip W. K. Jensen, Lasse Bjorn Kristensen, Cyrille Lavigne, Alan Aspuru-Guzik
Summary: This study explores the application of molecules and molecular electronics in quantum computing, constructing one-qubit gates using scattering in molecules and two-qubit controlled-phase gates using electron-electron scattering along metallic leads. Furthermore, a class of circuit implementations is proposed, and the framework is demonstrated by illustrating one-qubit gates using the molecular electronic structure of molecular hydrogen as a baseline model.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Physics, Multidisciplinary
Yuan-Sheng Wang, Teng Ma, Man-Hong Yung
Summary: The paper presents a framework of linear response theory (LRT) for the von Neumann entropy, quantifying its linear response using a special correlation function. The corresponding Kubo formula and susceptibility of the entropy are derived. It is found that the linear response of the entropy is zero for maximally entangled or separable states.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2022)
Review
Nanoscience & Nanotechnology
Zhenpeng Yao, Yanwei Lum, Andrew Johnston, Luis Martin Mejia-Mendoza, Xin Zhou, Yonggang Wen, Alan Aspuru-Guzik, Edward H. Sargent, Zhi Wei Seh
Summary: This Perspective highlights the recent advances in machine learning-driven energy research and proposes a set of key performance indicators to compare the benefits of different ML-accelerated workflows in the field of renewable energy.
NATURE REVIEWS MATERIALS
(2023)
Article
Physics, Multidisciplinary
Kai Luo, Wenhui Huang, Ziyu Tao, Libo Zhang, Yuxuan Zhou, Ji Chu, Wuxin Liu, Biying Wang, Jiangyu Cui, Song Liu, Fei Yan, Man-Hong Yung, Yuanzhen Chen, Tongxing Yan, Dapeng Yu
Summary: A highly efficient and scalable two-qutrit quantum gate is proposed and demonstrated in superconducting quantum circuits. The scheme utilizes a tunable coupler to control the cross-Kerr coupling between two qutrits, achieving a fidelity of 89.3% for a two-qutrit conditional phase gate. An EPR state of two qutrits is prepared with a fidelity of 95.5% using this gate. The scheme offers both high efficiency and low crosstalk between qutrits, making it friendly for scaling up. This Letter represents an important advance towards scalable qutrit-based quantum computation.
PHYSICAL REVIEW LETTERS
(2023)
Article
Physics, Multidisciplinary
Zi-Jian Zhang, Jinzhao Sun, Xiao Yuan, Man-Hong Yung
Summary: We propose an adaptive approach to construct a low-depth time evolution circuit by introducing a measurable quantifier that characterizes the simulation error and using an adaptive strategy to learn the shallow quantum circuit that minimizes that error. Numerical tests on electronic Hamiltonians of the H2O and H-4 molecules, as well as the transverse field Ising model with random coefficients, demonstrate that our method can significantly reduce the circuit depth while maintaining the simulation accuracy compared to the first-order Suzuki-Trotter product formula. Applications of the method in simulating many-body dynamics and solving energy spectra with the quantum Krylov algorithm are also shown.
PHYSICAL REVIEW LETTERS
(2023)
Article
Multidisciplinary Sciences
Pauric Bannigan, Zeqing Bao, Riley J. Hickman, Matteo Aldeghi, Florian Hase, Alan Aspuru-Guzik, Christine Allen
Summary: Long-acting injectables are considered promising for chronic disease treatment, and this study demonstrates the use of machine learning to predict drug release and guide the design of new formulations. The data-driven approach has the potential to reduce development time and cost.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Medicinal
Po-Yu Kao, Ya-Chu Yang, Wei-Yin Chiang, Jen-Yueh Hsiao, Yudong Cao, Alex Aliper, Feng Ren, Alan Aspuru-Guzik, Alex Zhavoronkov, Min-Hsiu Hsieh, Yen-Chu Lin
Summary: This article explores the application of hybrid quantum-classical generative adversarial networks (GAN) in drug discovery. By substituting each element of GAN with a variational quantum circuit (VQC), small molecule discovering is achieved. Applying VQC in both the noise generator and discriminator, it can generate small molecules with better physicochemical properties and performance while having fewer trainable parameters. However, the hybrid quantum-classical GANs still face challenges in generating unique and valid molecules compared to their classical counterparts.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Physics, Multidisciplinary
Chong Ying, Bin Cheng, Youwei Zhao, He-Liang Huang, Yu-Ning Zhang, Ming Gong, Yulin Wu, Shiyu Wang, Futian Liang, Jin Lin, Yu Xu, Hui Deng, Hao Rong, Cheng-Zhi Peng, Man -Hong Yung, Xiaobo Zhu, Jian-Wei Pan
Summary: Although NISQ quantum computing devices are still limited in terms of qubit quantity and quality, quantum computational advantage has been experimentally demonstrated. Hybrid quantum and classical computing architectures have become the main paradigm for exhibiting NISQ applications, with the use of low-depth quantum circuits. This study demonstrates a circuit-cutting method for simulating quantum circuits with multiple logical qubits using only a few physical superconducting qubits, showcasing higher fidelity and scalability.
PHYSICAL REVIEW LETTERS
(2023)
Review
Physics, Multidisciplinary
Bin Cheng, Xiu-Hao Deng, Xiu Gu, Yu He, Guangchong Hu, Peihao Huang, Jun Li, Ben-Chuan Lin, Dawei Lu, Yao Lu, Chudan Qiu, Hui Wang, Tao Xin, Shi Yu, Man-Hong Yung, Junkai Zeng, Song Zhang, Youpeng Zhong, Xinhua Peng, Franco Nori, Dapeng Yu
Summary: In the past decade, quantum computers have made remarkable progress and achieved key milestones towards universal fault-tolerant quantum computers. Quantum hardware has become more integrated and architectural, surpassing the fault-tolerant threshold in controlling various physical systems. Quantum computation research has embraced industrialization and commercialization, shaping a vibrant environment that accelerates the development of this field, now in the noisy intermediate-scale quantum era.
FRONTIERS OF PHYSICS
(2023)
Article
Chemistry, Medicinal
Stanley Lo, Martin Seifrid, Theeophile Gaudin, Alaan Aspuru-Guzik
Summary: One of the biggest challenges in polymer property prediction is finding an effective representation that accurately captures the sequence of repeat units. Inspired by data augmentation techniques in computer vision and natural language processing, we explore rearranging the molecular representation iteratively while preserving connectivity to augment polymer data and reveal additional substructural information. We evaluate the impact of this technique on machine learning models trained on three polymer datasets and compare it to common molecular representations. Data augmentation does not significantly improve machine learning property prediction performance compared to non-augmented representations, except in datasets where the target property is primarily influenced by the polymer sequence.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Physical
Philipp Schleich, Joseph Boen, Lukasz Cincio, Abhinav Anand, Jakob S. Kottmann, Sergei Tretiak, Pavel A. Dub, Alan Aspuru-Guzik
Summary: The limited availability of noisy qubits in current quantum computing hardware restricts the investigation of larger, more complex molecules in quantum chemistry calculations. In this study, a classical and near-classical treatment within the framework of quantum circuits is explored. A product ansatz for the parametrized wavefunction is used, along with post-treatment to account for interactions between subsystems. The circuit structure is molecule-dependent and is constructed using simulated annealing and genetic algorithms.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Computer Science, Interdisciplinary Applications
Sergio Pablo-Garcia, Santiago Morandi, Rodrigo A. Vargas-Hernandez, Kjell Jorner, Zarko Ivkovic, Nuria Lopez, Alan Aspuru-Guzik
Summary: GAME-Net is a graph deep learning model trained with small molecules containing a wide set of functional groups for predicting the adsorption energy of closed-shell organic molecules on metal surfaces, avoiding expensive density functional theory simulations. The model yields a mean absolute error of 0.18 eV on the test set and is 6 orders of magnitude faster than density functional theory.
NATURE COMPUTATIONAL SCIENCE
(2023)
Article
Physics, Multidisciplinary
Bao-Jie Liu, L. -L. Yan, Y. Zhang, M. -H. Yung, Shi-Lei Su, C. X. Shan
Summary: Nonadiabatic holonomic quantum computation (NHQC) is a promising approach for constructing robust and high-fidelity quantum gates with geometric features. However, NHQC is sensitive to decay and dephasing errors due to the requirement of an ancillary intermediate state. In this study, we use the Hamiltonian reverse engineering technique to investigate the effect of intermediate-state decoherence on NHQC gate fidelity, and propose schemes to construct single-qubit and two-qubit holonomic gates that are highly robust against decoherence. Our scheme is demonstrated with a nitrogen-vacancy center and achieves significantly improved gate fidelity and robustness compared to recent experimental NHQC schemes.
PHYSICAL REVIEW RESEARCH
(2023)
Article
Quantum Science & Technology
Chufan Lyu, Xusheng Xu, Man -Hong Yung, Abolfazl Bayat
Summary: The variational quantum-classical algorithms are the most promising approach for achieving quantum advantage on near-term quantum simulators. Among these methods, the variational quantum eigensolver has attracted a lot of attention in recent years. The improvement of efficiency for simulating excited states of many-body systems can be achieved by exploiting the symmetries of the Hamiltonian, either by including all symmetries in the circuit design or by updating the cost function to include the symmetries. The hardware symmetry preserving approach outperforms the second approach, but integrating all symmetries in the design of the circuit could be extremely challenging. Therefore, a hybrid symmetry preserving method is introduced to divide the symmetries between the circuit and the classical cost function, allowing to harness the advantage of symmetries while preventing sophisticated circuit design.
Article
Chemistry, Multidisciplinary
Naruki Yoshikawa, Kourosh Darvish, Mohammad Ghazi Vakili, Animesh Garg, Alan Aspuru-Guzik
Summary: Self-driving laboratories require robotic liquid handling and transfer, and we propose a 3D-printed digital pipette design that overcomes the limitations of current robot grippers. It is cost-effective and easy to assemble, and performance evaluation shows comparable precision to commercial devices.