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APPLICATION OF THE DIGITAL ANNEALER UNIT IN OPTIMIZING CHEMICAL REACTION CONDITIONS FOR ENHANCED PRODUCTION YIELDS

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arXiv 2024年

作者： Li, Shih-Cheng Wang, Pei-Hwa Su, Jheng-Wei Chiang, Wei-Yin Huang, Shih-Hsien Lin, Yen-Chu Ou, Chia-Ho Chen, Chih-Yu Insilico Medicine Taiwan Ltd. Taipei City110208 Taiwan Department of Chemical Engineering Massachusetts Institute of Technology CambridgeMA02139 United States Quantum Information Center Chung Yuan Christian University Taoyuan City320314 Taiwan Master Program in Intelligent Computing and Big Data Chung Yuan Christian University Taoyuan City320314 Taiwan Department of Computer Science and Information Engineering National Pingtung University Pingtung City900392 Taiwan

Finding appropriate reaction conditions that yield high product rates in chemical synthesis is crucial for the chemical and pharmaceutical industries. However, due to the vast chemical space, conducting experiments for each possible reaction condition is impractical. Consequently, models such as QSAR (Quantitative Structure-Activity Relationship) or ML (Machine Learning) have been developed to predict the outcomes of reactions and illustrate how reaction conditions affect product yield. Despite these advancements, inferring all possible combinations remains computationally prohibitive when using a conventional CPU. In this work, we explore using a Digital Annealing Unit (DAU) to tackle these large-scale optimization problems more efficiently by solving Quadratic Unconstrained Binary Optimization (QUBO). Two types of QUBO models are constructed in this work: one using quantum annealing and the other using ML. Both models are built and tested on four high-throughput experimentation (HTE) datasets and selected Reaxys datasets. Our results suggest that the performance of models is comparable to classical ML methods (i.e., Random Forest and Multilayer Perceptron (MLP)), while the inference time of our models requires only seconds with a DAU. Additionally, in campaigns involving active learning and autonomous design of reaction conditions to achieve higher reaction yield, our model demonstrates significant improvements by adding new data, showing promise of adopting our method in the iterative nature of such problem settings. Our method can also accelerate the screening of billions of reaction conditions, achieving speeds millions of times faster than traditional computing units in identifying superior conditions. Therefore, leveraging the DAU with our developed QUBO models has the potential to be a valuable tool for innovative chemical synthesis. Copyright © 2024, The Authors. All rights reserved.

关键词： Machine learning

Atomic excitation delocalization at the clean to disordered interface in a chirally-coupled atomic array

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arXiv 2023年

作者： Wu, C.-C. Lin, K.-T. Handayana, I.G.N.Y. Chien, C.-H. Goswami, S. Lin, G.-D. Chen, Y.-C. Jen, H.-H. Institute of Atomic and Molecular Sciences Academia Sinica Taipei10617 Taiwan Department of Physics Center for Quantum Science and Engineering National Taiwan University Taipei10617 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taiwan Department of Physics National Central University Taoyuan City320317 Taiwan Physics Division National Center for Theoretical Sciences Taipei10617 Taiwan Trapped-Ion Quantum Computing Laboratory Hon Hai Research Institute Taipei11492 Taiwan

In one-dimensional quantum emitter systems, the dynamics of atomic excitations are influenced by the collective coupling between emitters through photon-mediated dipole-dipole interactions. By introducing positional disorders in a portion of the atomic array, we investigate the delocalization phenomena at the interface between disordered zone and clean zone. The excitation is initialized as symmetric Dicke states in the disordered zone, and several measures are used to quantify the excitation localization. We first use population imbalance and half-chain entropy to investigate the excitation dynamics under time evolutions, and further investigate the crossover of excitation localization to delocalization via the gap ratio from the eigenspectrum in the reciprocal coupling case. In particular, we study the participation ratio of the whole chain and the photon loss ratio between both ends of the atomic chain, which can be used to quantify the delocalization crossover in the non-reciprocal coupling cases. Furthermore, by increasing the overall size or the ratio of the disordered zone under a fixed number of the whole chain, we observe that excitation localization occurs at a smaller disorder strength in the former case, while in the latter, a facilitation of the delocalization appears when a significant ratio of clean zone to disordered zone is applied. Our results can reveal the competition between the clean zone and the disordered zone sizes on localization phenomenon, give insights to non-equilibrium dynamics in the emitter-waveguide interface, and provide potential applications in quantum information processing. Copyright © 2023, The Authors. All rights reserved.

关键词： Photons

Steady-state phases and interaction-induced depletion in a driven-dissipative chirally-coupled dissimilar atomic array

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arXiv 2023年

作者： Chung, Shao-Hung Handayana, I. Gusti Ngurah Yudi Tsao, Yi-Lin Wu, Chun-Chi Lin, G.-D. Jen, H.H. Department of Physics Center for Quantum Science and Engineering National Taiwan University Taipei10617 Taiwan Institute of Atomic and Molecular Sciences Academia Sinica Taipei10617 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taiwan Department of Physics National Central University Taoyuan City320317 Taiwan Physics Division National Center for Theoretical Sciences Taipei10617 Taiwan Trapped-Ion Quantum Computing Laboratory Hon Hai Research Institute Taipei11492 Taiwan

A nanophotonic waveguide coupled with an atomic array forms one of the strongly-coupled quantum interfaces to showcase many fascinating collective features of quantum dynamics. In particular for a dissimilar array of two different interparticle spacings with competing photon-mediated dipole-dipole interactions and directionality of couplings, we study the steady-state phases of atomic excitations under a weakly-driven condition of laser field. We identify a partial set of steady-state phases of the driven system composed of combinations of steady-state solutions in a homogeneous array. We also reveal an intricate role of the atom at the interface of the dissimilar array in determining the steady-state phases and find an alteration in the dichotomy of the phases strongly associated with steady-state distributions with crystalline orders. We further investigate in detail the interaction-induced depletion in half of the dissimilar array. This blockaded region results from two contrasting interparticle spacings near the reciprocal coupling regime, which is evidenced from the analytical solutions under the reciprocal coupling. Our results can provide insights in the driven-dissipative quantum phases of atomic excitations with nonreciprocal couplings and pave the avenues toward quantum simulations of exotic many-body states essential for quantum information applications. Copyright © 2023, The Authors. All rights reserved.

关键词： Atoms

Constant-Overhead Fault-Tolerant quantum Computation with Reconfigurable Atom Arrays

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arXiv 2023年

作者： Xu, Qian Pablo Bonilla Ataides, J. Pattison, Christopher A. Raveendran, Nithin Bluvstein, Dolev Wurtz, Jonathan Vasić, Bane Lukin, Mikhail D. Jiang, Liang Zhou, Hengyun Pritzker School of Molecular Engineering The University of Chicago Chicago60637 United States Department of Physics Harvard University CambridgeMA02138 United States Institute for Quantum Information and Matter California Institute of Technology PasadenaCA91125 United States Department of Electrical and Computer Engineering University of Arizona TucsonAZ85721 United States QuEra Computing Inc. 1284 Soldiers Field Road BostonMA02135 United States

quantum low-density parity-check (qLDPC) codes can achieve high encoding rates and good code distance scaling, providing a promising route to low-overhead fault-tolerant quantum computing. However, the long-range connectivity required to implement such codes makes their physical realization challenging. Here, we propose a hardware-efficient scheme to perform fault-tolerant quantum computation with high-rate qLDPC codes on reconfigurable atom arrays, directly compatible with recently demonstrated experimental capabilities. Our approach utilizes the product structure inherent in many qLDPC codes to implement the non-local syndrome extraction circuit via atom rearrangement, resulting in effectively constant overhead in practically relevant regimes. We prove the fault tolerance of these protocols, perform circuit-level simulations of memory and logical operations with these codes, and find that our qLDPC-based architecture starts to outperform the surface code with as few as several hundred physical qubits at a realistic physical error rate of 10−3. We further find that less than 3000 physical qubits are sufficient to obtain over an order of magnitude qubit savings compared to the surface code, and quantum algorithms involving thousands of logical qubits can be performed using less than 105 physical qubits. Our work paves the way for explorations of low-overhead quantum computing with qLDPC codes at a practical scale, based on current experimental technologies. Copyright © 2023, The Authors. All rights reserved.

关键词： Fault tolerance

Demonstrating the Potential of Adaptive LMS Filtering on FPGA-Based Qubit Control Platforms for Improved Qubit Readout in 2D and 3D quantum Processing Units

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Demonstrating the Potential of Adaptive LMS Filtering on FPG...

quantum computing and engineering (QCE), IEEE International Conference on

作者： Hans Johnson Nicholas Bornman Taeyoon Kim David Van Zanten Silvia Zorzetti Jafar Saniie Department of Electrical and Computer Engineering Embedded Computing and Signal Processing (ECASP) Research Laboratory Illinois Institute of Technology Chicago IL U.S.A. Fermi National Accelerator Laboratory Superconducting Quantum Materials and Systems (SQMS) Center Batavia IL U.S.A. Department of Physics and Astronomy Center for Applied Physics and Superconducting Technologies (CAPST) Northwestern University Evanston IL U.S.A.

ISBN: (数字)9798331541378

ISBN: (纸本)9798331541385

Advancements in quantum computing underscore the critical need for sophisticated qubit readout techniques to accurately discern quantum states. This abstract presents our research intended for optimizing readout pulse fidelity for 2D and 3D quantum Processing Units (QPUs), the latter coupled with Superconducting Radio Frequency (SRF) cavities. Focusing specifically on the application of the Least Mean Squares (LMS) adaptive filtering algorithm, we explore its integration into the FPGA-based control systems to enhance the accuracy and efficiency of qubit state detection by improving Signal-to-Noise Ratio (SNR). Implementing the LMS algorithm on the Zynq UltraScale+ RFSoC Gen 3 devices (RFSoC 4x2 FPGA and ZCU216 FPGA) using the quantum Instrumentation Control Kit (QICK) open-source platform, we aim to dynamically test and adjust the filtering parameters in real-time to characterize and adapt to the noise profile presented in quantum computing readout signals. Our preliminary results demonstrate the LMS filter's capability to maintain high readout accuracy while efficiently managing FPGA resources. These findings are expected to contribute to developing more reliable and scalable quantum computing architectures, highlighting the pivotal role of adaptive signal processing in quantum technology advancements.

关键词： Three-dimensional displays Accuracy Filtering Qubit Signal processing algorithms Superconducting filters Real-time systems Reliability Field programmable gate arrays Signal to noise ratio

Generalization of multivariable Laplace transform based on Tsallis q-exponential and its inverse using Post-Widder’s method

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arXiv 2022年

作者： Samu Shahabuddin, Naina Mohammed Karthikeyan, Jeevanandham Ahmed Abduljaffer, Basherrudin Mahmud Ali, Manirul Radhakrishnan, Chandrashekar Department of Physics Government Arts College Tiruppur District Tamilnadu Udumalpet642126 India School of Physics Madurai Kamaraj University Madurai625021 India Centre for Quantum Science and Technology Chennai Institute of Technology Chennai600069 India Department of Computer Science Data Science and Engineering NYU Shanghai 567 Yangsi West Road Pudong New District Shanghai200124 China Centre for Quantum Information Communication and Computing Indian Institute of Technology Madras Chennai600036 India

A generalization of the multivariate Laplace transform based on the Tsallis q-exponential is given in the present work for a new type of kernel. We also define the inverse transform for this generalized multivariate transform based on the complex integration method. We prove identities corresponding to the Laplace transform and inverse transform like the q-convolution theorem, the action of generalized derivative and generalized integration on the Laplace transform. We then derive a q-generalization of the inverse Laplace transform based on the Post-Widder’s method which bypasses the necessity for a complex contour integration. This extension of the Post-Widder’s method has been carried out for the multivariate case as well. We demonstrate the usefulness of this in computing the Laplace and inverse Laplace transform of some elementary functions. The inverse Laplace transform has been calculated using both the complex integration method as well as the Post-Widder’s methods and the results obtained through these two methods agree with each other. © 2022, CC BY.

关键词： Integration

An Equivalence Between Compatibility and Deterministic Underlying States in quantum Mechanics

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arXiv 2025年

作者： Tezzin, Alisson Amaral, Bárbara Hance, Jonte R. Department of Mathematical Physics Institute of Physics University of São Paulo R. do Matão 1371 SP São Paulo05508-090 Brazil School of Computing Newcastle University 1 Science Square Newcastle upon TyneNE4 5TG United Kingdom Quantum Engineering Technology Laboratories Department of Electrical and Electronic Engineering University of Bristol Woodland Road BristolBS8 1US United Kingdom

This paper establishes an equivalence between the pairwise compatibility of all observables in a scenario, and our ability to create a deterministic underlying-state model for that scenario (a type of hidden-variable model, typically used in the contextuality and nonlocality literature, where quantum states are treated as probability measures over "better-defined states"). We first argue that the quantum state update rule implies that underlying-state models must update their states in agreement with the rules of conditional probability. We then demonstrate that deterministic underlying-state models meeting this criterion exist if and only if the system’s observables are pairwise compatible, which is equivalent to the theoretical predictions of sequential measurements being independent of measurement order. Copyright © 2025, The Authors. All rights reserved.

关键词： Risk assessment

Ontological models cannot adequately represent state update for sequential measurement of incompatible observables

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arXiv 2025年

作者： Tezzin, Alisson Amaral, Bárbara Hance, Jonte R. Department of Mathematical Physics Institute of Physics University of São Paulo Rua do Matão 1371 São Paulo São Paulo05508-090 Brazil School of Computing Newcastle University 1 Science Square Newcastle upon TyneNE4 5TG United Kingdom Quantum Engineering Technology Laboratories Department of Electrical and Electronic Engineering University of Bristol Woodland Road BristolBS8 1US United Kingdom

Ontological models (as used in the generalized contextuality literature) play a central role in current research on quantum foundations, serving as a framework for defining classicality, constructing classical analogues of key quantum phenomena, and even examining the ontology of quantum states. In this work, we analyse the quantum state update rule in these models and argue that incompatibility — or, equivalently, order-dependent theoretical predictions of sequential measurements — is sufficient to stop them from being able to adequately represent a scenario. This is because, as we argue, the quantum state update rule requires ontological models to update their states according to conditional probability, which in turn renders predictions of sequential measurements order-independent. This implies that ontological models, even contextual ones, must either act differently to what we would expect given the quantum state update rule, or cannot model quantum behaviour. Building on this, we argue that classical wave theory is equally incompatible with ontological models, challenging the notion that generalized contextuality serves as a signature of classicality. Copyright © 2025, The Authors. All rights reserved.

关键词： quantum chemistry

On the Equity of Nuclear Norm Maximization in Unsupervised Domain Adaptation

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arXiv 2022年

作者： Zhang, Wenju Zhang, Xiang Liao, Qing Lan, Long Wang, Mengzhu Wang, Wei Peng, Baoyun Ding, Zhengming Institute for Quantum Information State Key Laboratory of High Performance Computing National University of Defense Technology Changsha China College of Computer National University of Defense Technology Changsha China Department of Computer Science and Technology Harbin Institute of Technology Shenzhen China DUT-RU International School of Information Science & Engineering Dalian University of Technology Dalian China Tulane University New OrleansLA United States

Nuclear norm maximization has shown the power to enhance the transferability of unsupervised domain adaptation model (UDA) in an empirical scheme. In this paper, we identify a new property termed equity, which indicates the balance degree of predicted classes, to demystify the efficacy of nuclear norm maximization for UDA theoretically. With this in mind, we offer a new discriminability-and-equity maximization paradigm built on squares loss, such that predictions are equalized explicitly. To verify its feasibility and flexibility, two new losses termed Class Weighted Squares Maximization (CWSM) and Normalized Squares Maximization (NSM), are proposed to maximize both predictive discriminability and equity, from the class level and the sample level, respectively. Importantly, we theoretically relate these two novel losses (i.e., CWSM and NSM) to the equity maximization under mild conditions, and empirically suggest the importance of the predictive equity in UDA. Moreover, it is very efficient to realize the equity constraints in both losses. Experiments of cross-domain image classification on three popular benchmark datasets show that both CWSM and NSM contribute to outperforming the corresponding counterparts. © 2022, CC BY.

关键词： Image classification