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Advantages of two quantum programming platforms in quantum computing and quantum chemistry

Journal of cheminformatics 2025年第1期17卷 77页

作者： Pei-Hua Wang Wei-Yeh Wu Che-Yu Lee Jia-Cheng Hong Yufeng Jane Tseng Undergraduate Program in Intelligent Computing and Big Data Chung Yuan Christian University No. 200 Zhongbei Road Taoyuan 320314 Taiwan. Quantum Information Center Chung Yuan Christian University No. 200 Zhongbei Road Taoyuan 320314 Taiwan. Department of Computer Science and Information Engineering National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. Graduate Institute of Biomedical Electronics and Bioinformatics College of Electrical Engineering and Computer Science National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. Department of Computer Science and Information Engineering National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. yjtseng@csie.ntu.edu.tw. Graduate Institute of Biomedical Electronics and Bioinformatics College of Electrical Engineering and Computer Science National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. yjtseng@csie.ntu.edu.tw. Physics Division National Center for Theoretical Sciences No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. yjtseng@csie.ntu.edu.tw. Center for Quantum Science and Engineering National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. yjtseng@csie.ntu.edu.tw.

Quantum computing is at the forefront of technological advancement and has the potential to revolutionize various fields, including quantum chemistry. Choosing an appropriate quantum programming language becomes critical as quantum education and research increase. In this paper, we comprehensively compare two leading quantum programming languages, Qiskit and PennyLane, focusing on their suitability for teaching and research. We delve into their basic and advanced usage, examine their learning curves, and evaluate their capabilities in quantum computing experiments. We also demonstrate using a quantum programming language to build a half adder and a machine learning model. Our study reveals that each language has distinct advantages. While PennyLane excels in research applications due to its flexibility to adjust parameters in detail and access multiple sources of real quantum devices, Qiskit stands out in education because of its web-based graphical user interface and smaller code size. The codes and the dataset used in the studies are available at https://***/wangpeihua1231/quantum-programming-platform .

关键词： PennyLane Qiskit Quantum chemistry Quantum computing Quantum programming language

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Nonlinear transient contact deformation-electric current-thermal conduction triply coupled finite element analysis for resistance spot welding

Yosetsu Gakkai Shi/Journal of the Japan Welding Society

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Yosetsu Gakkai Shi/Journal of the Japan Welding Society 2021年第3期90卷 177-181页

作者： Niho, Tomoya Graduate School of Computer Science and Systems Engineering Kyushu Institute of Technology Japan

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A computational framework for longitudinal medication adherence prediction in breast cancer survivors: A social cognitive theory based approach

arXiv

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arXiv 2025年

作者： Kaur, Navreet Gonzales, Manuel Alcaraz, Cristian Garcia Gong, Jiaqi Wells, Kristen J. Barnes, Laura E. Department of Systems and Information Engineering University of Virginia CharlottesvilleVA United States SDSU/UC San Diego Joint Doctoral Program in Clinical Psychology San DiegoCA United States Department of Computer Science The University of Alabama TuscaloosaAL United States Department of Psychology San Diego State University San DiegoCA United States

Non-adherence to medications is a critical concern since nearly half of patients with chronic illnesses do not follow their prescribed medication regimens, leading to increased mortality, costs, and preventable human distress. Amongst stage 0-3 breast cancer survivors, adherence to long-term adjuvant endocrine therapy (i.e., Tamoxifen and aromatase inhibitors) is associated with a significant increase in recurrence-free survival. This work aims to develop multi-scale models of medication adherence to understand the significance of different factors influencing adherence across varying time frames. We introduce a computational framework guided by Social Cognitive Theory for multi-scale (daily and weekly) modeling of longitudinal medication adherence. Our models employ both dynamic medication-taking patterns in the recent past (dynamic factors) as well as less frequently changing factors (static factors) for adherence prediction. Additionally, we assess the significance of various factors in influencing adherence behavior across different time scales. Our models outperform traditional machine learning counterparts in both daily and weekly tasks in terms of both accuracy and specificity. Daily models achieved an accuracy of 87.25% (Precision – 92.04%, Recall – 93.15%, Specificity – 77.50%), and weekly models, an accuracy of 76.04% (Precision – 75.83%, Recall – 85.80%, Specificity – 72.30%). Notably, dynamic past medication-taking patterns prove most valuable for predicting daily adherence, while a combination of dynamic and static factors is significant for macro-level weekly adherence patterns. While our models exhibit strong predictive performance, they are constrained by potential cohort-specific biases, reliance on self-reported adherence data, and a limited understanding of the context around non-adherence. Future research will focus on external validation across diverse populations and explore the real-world implementation of sensor-rich systems for a more compre

关键词： Endocrinology

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Enhancing Diagnostic Accuracy for Knee Osteoarthritis Using a Deep Learning Approach

Enhancing Diagnostic Accuracy for Knee Osteoarthritis Using ...

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International Symposium on Applied science 2024, ISAS 2024

作者： Raza, Aquib Ching, Congo Tak Shing Liu, Peng-Ta Phan, Thien-Luan Tran, Ngoc-Luan Nguyen, Ha Anh T. Rameez, Mohammad Li, Hung-Chung Linh, Dao Nguyen Phuong Van Hieu, Nguyen Tran, Trung Nghia National Taiwan University Taipei City10673 Taiwan Research Center for Information Technology Academia Sinica Taipei City11529 Taiwan Graduate Institute of Biomedical Engineering National Chung Hsing University Taichung402 Taiwan Department of Electrical Engineering National Chi Nan University Nantou County Taiwan Advanced Plant and Food Crop Biotechnology Center National Chung Hsing University Taichung402 Taiwan International Doctoral Program in Agriculture National Chung Hsing University Taichung402 Taiwan Fall Prevention Center Department of Physical Medicine & Rehabilitation Changhua Christian Hospital Changhua500 Taiwan Department of Physics and Electronic Engineering University of Science Vietnam National University - Ho Chi Minh City Ho Chi Minh City70000 Viet Nam Department of Computer Science University of York York HeslingtonYO10 5DD United Kingdom Undergraduate Program of Intellectual Creativity Engineering National Chung Hsing University Taichung402 Taiwan Ho Chi Minh City72409 Viet Nam HCMUT Vietnam National University Ho Chi Minh City Thu Duc Ho Chi Minh City71308 Viet Nam

This research introduces a deep learning framework that combines convolutional neural networks with autoencoders to improve the diagnostic accuracy of knee osteoarthritis. The study utilized a publicly available dataset from the Mendeley Data repository, where knee joint images were preprocessed using Contrast Limited Adaptive Histogram Equalization to enhance contrast and ensure consistent image sizing. Initially, an autoencoder was employed in an unsupervised manner to learn compressed representations of the data. These representations were then used to train a CNN to classify knee images into 'healthy' and 'osteoarthritic' categories. The model was trained using an 80:20 split for training and testing data, incorporating early stopping and data augmentation techniques to prevent overfitting and enhance generalization. Performance metrics such as accuracy, precision, recall, and the area under the Receiver Operating Characteristic curve (ROCAUC) were used to evaluate the model, resulting in a high test accuracy of 98.95%. The high precision and recall rates further confirmed the model's robustness in diagnosing KOA. To enhance interpretability, Gradient-weighted Class Activation Mapping (Grad-CAM) was applied to identify critical regions in the images that influenced the model's decisions. Additionally, t-Distributed Stochastic Neighbor Embedding (t-SNE) was used to visualize the high-dimensional encoded features in a two-dimensional space, providing deeper insights into how the model differentiates between classes. The promising results of this deep learning approach suggest its potential for broader applications in medical imaging diagnostics. By providing healthcare professionals with a tool that enhances diagnostic accuracy and operational efficiency, this framework lays the foundation for developing scalable, AI-driven diagnostic systems for various complex medical conditions. © 2025 Institute of Physics Publishing. All rights reserved.

关键词： Joints (anatomy)

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AgriField3D: A Curated 3D Point Cloud and Procedural Model Dataset of Field-Grown Maize from a Diversity Panel

arXiv

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arXiv 2025年

作者： Kimara, Elvis Hadadi, Mozhgan Godbersen, Jackson Balu, Aditya Jubery, Talukder Li, Yawei Krishnamurthy, Adarsh Schnable, Patrick S. Ganapathysubramanian, Baskar Department of Computer Science Iowa State University Ames United States Translational AI Research and Education Center Ames United States Department of Mechanical Engineering Iowa State University Ames United States Plant Science Institute Iowa State University Ames United States Interdepartmental Genetics and Genomics Graduate Program Iowa State University Ames United States Department of Agronomy Iowa State University Ames United States

The application of artificial intelligence (AI) in three-dimensional (3D) agricultural research, particularly for maize, has been limited by the scarcity of large-scale, diverse datasets. While 2D image datasets are abundant, they fail to capture essential structural details such as leaf architecture, plant volume, and spatial arrangements that 3D data provide. To address this limitation, we present AgriField3D (website), a curated dataset of 3D point clouds of field-grown maize plants from a diverse genetic panel, designed to be AI-ready for advancing agricultural research. Our dataset comprises over 1,000 high-quality point clouds collected using a Terrestrial Laser Scanner, complemented by procedural models that provide structured, parametric representations of maize plants. These procedural models, generated using Non-Uniform Rational B-Splines (NURBS) and optimized via a two-step process combining Particle Swarm Optimization (PSO) and differentiable programming, enable precise, scalable reconstructions of leaf surfaces and plant architectures. To enhance usability, we performed graph-based segmentation to isolate individual leaves and stalks, ensuring consistent labeling across all samples. We also conducted rigorous manual quality control on all datasets, correcting errors in segmentation, ensuring accurate leaf ordering, and validating metadata annotations. The dataset further includes metadata detailing plant morphology and quality, alongside multi-resolution subsampled versions (100k, 50k, 10k points) optimized for various computational needs. By integrating point cloud data of field grown plants with high-fidelity procedural models and ensuring meticulous manual validation, AgriField3D provides a comprehensive foundation for AI-driven phenotyping, plant structural analysis, and 3D applications in agricultural research. © 2025, CC BY-NC-SA.

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An efficient binary salp swarm algorithm for user selection in multiuser MIMO antenna systems

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Scientific Reports 2025年第1期15卷 1-17页

作者： Sasikumar, A. Ravi, Logesh Devarajan, Malathi Almazyad, Abdulaziz S. De, Shuvodeep Xiong, Guojiang Mousavirad, Seyed Jalaleddin Mohamed, Ali Wagdy Department of Data Science and Business Systems Faculty of Engineering and Technology SRM Institute of Science and Technology Tamil Nadu Kattankulathur 603203 India Centre for Advanced Data Science Tamil Nadu Chennai 600127 India School of Electronics Engineering Vellore Institute of Technology Tamil Nadu Chennai 600127 India School of Computer Science and Engineering Vellore Institute of Technology Chennai 600127 India Department of Computer Engineering College of Computer and Information Sciences King Saud University Riyadh 11543 Saudi Arabia Virginia Tech Blacksburg United States Guizhou Key Laboratory of Intelligent Technology in Power System College of Electrical Engineering Guizhou University Guiyang 550025 China Department of Computer and Electrical Engineering Mid Sweden University Sundsvall Sweden Operations Research Department Faculty of Graduate Studies for Statistical Research Cairo University Giza 12613 Egypt Applied Science Research Center Applied Science Private University Amman 11931 Jordan Centre for Research Impact and Outcome Chitkara University Institute of Engineering and Technology Chitkara University Punjab Rajpura 140401 India

The past ten years have seen notable research activity and significant advancements in multiuser multiple-input multiple-output (MU-MIMO) antennas. An MU-MIMO antenna system must accommodate many subscribers without additional bandwidth or energy. User scheduling becomes a critical strategy to take advantage of multiuser heterogeneity and acquire maximum gain in systems where the total number of recipients exceeds the number of transmitting antennas. Due to their high computational cost, many user selection methods currently in use, such as greedy algorithms and exhaustive search are unsuitable for MU-MIMO systems. A suitable scheduling mechanism is essential for the various users in an MU-MIMO system to utilise bandwidth and enhance the system’s total rate effectively. In this article, we proposed a user and antenna scheduling with a population-based meta-heuristic approach, namely the binary salp swarm algorithm (binary SSA), to increase the system sum rate with low computing complexity. We specifically used a population-based meta-heuristics optimisation technique to simulate the user scheduling problem in MU-MIMO systems, characterising complicated issues with binary decisions. Additionally, binary SSA significantly outperforms existing population-based models, such as the binary bat algorithm (binary BA), PSO, SSA, FPA and binary flower pollination algorithm (binary FPA), regarding system throughput/sum rate. The proposed binary SSA technique also effectively achieves a system sum rate compared to a random search scheme and other existing suboptimal scheduling methods. Compared to binary BA and binary FPA approaches, the binary SSA has a higher convergence rate and superior searching capabilities. The simulation outcomes show the proposed binary SSA-based scheduling scheme delivers noticeable performance benefits. © The Author(s) 2025.

关键词： Antenna Binary salp swarm algorithm Metaheuristics optimization Multiuser MIMO User scheduling

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Role of the Ionomer in Supporting Electrolyte-Fed Anion Exchange Membrane Water Electrolyzers

ACS electrochemistry

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ACS electrochemistry 2025年第2期1卷 239-248页

作者： Emily K Volk Arielle L Clauser Melissa E Kreider Diego D Soetrisno Sunilkumar Khandavalli Joshua D Sugar Stephanie Kwon Shaun M Alia Advanced Energy Systems Graduate Program Colorado School of Mines Golden Colorado 80401 United States. Sandia National Laboratories Livermore California 94550 United States. Chemistry and Nanoscience Center National Renewable Energy Laboratory Golden Colorado 80401 United States. Materials Science Center National Renewable Energy Laboratory Golden Colorado 80401 United States. Department of Chemical and Biological Engineering Colorado School of Mines Golden Colorado 80401 United States.

While anion exchange membrane water electrolyzers (AEMWEs) have achieved significant performance advances in recent decades, overpotentials remain high relative to their proton exchange membrane water electrolyzer (PEMWE) counterparts, requiring AEMWE-specific catalyst layer design strategies to further advance this technology. In this work, the role of the ionomer in catalyst layer structure and quality, catalyst layer stability, and ion conduction for supporting electrolyte-fed AEMWEs is assessed for catalyst layers composed of NiFeO and PiperION TP85 from Versogen at variable ionomer contents (0-30 wt %) for tests up to 200 h. The results reveal that, for supporting electrolyte-fed AEM devices, the ionomer is not required for ion conduction through the catalyst layer. Instead, the ionomer is found to play a critical role in catalyst layer structure and stability, where intermediate ionomer contents lead to the lowest overpotentials, highest effective surface areas, and lowest catalyst layer resistances. Catalyst layer stability is found to be a function of both catalyst adhesion and ionomer loss. These results show that an ionomer may be selected which is not of the same chemistry as the anion exchange membrane, mitigating ionomer stability concerns throughout the catalyst layer and offering a pathway towards highly active and stable AEMWEs.

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Multi-channel Sliced Deep RCNN with Residual Network for Text Classification

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Chinese Journal of Electronics 2020年第5期29卷 880-886页

作者： ZHOU Chuanhua ZHOU Jiayi YU Cai ZHAO Wei PAN Ruilin School of Management Science and Engineering Anhui University of Technology Graduate School of Information Production and Systems Waseda University School of Computer Science and Technology Anhui University of Technology

We propose a multi-channel sliced deep Recurrent convolutional neural network(RCNN) with a residual network. We expand the RCNN into a deep neural network. Our proposed model can directly learn to extract bigram features and other features from sentences where other machine learning methods cannot. The experimental results indicate that our model outperforms the traditional methods.

关键词： Text classification Deep neural network Bigram residual network Residual network text analysis deep recurrent convolutional neural network Multichannel text classification recurrent neural nets feature extraction convolutional neural nets RCNN deep neural network pattern classification learning (artificial intelligence) multichannel sliced deep RCNN

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Testing the Inference Accuracy of Accelerator-Friendly Approximate Phylogeny Tracking

Testing the Inference Accuracy of Accelerator-Friendly Appro...

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Computational Intelligence in Artificial Life and Cooperative Intelligent systems (ALIFE-CIS), IEEE Symposium on

作者： Matthew Andres Moreno Anika Ranjan Emily Dolson Luis Zaman Department of Ecology and Evolutionary Biology University of Michigan Ann Arbor United States Center for the Study of Complex Systems University of Michigan Ann Arbor United States Michigan Institute for Data and AI in Society University of Michigan Ann Arbor United States Undergraduate Research Opportunities Program University of Michigan Ann Arbor United States Department of Computer Science and Engineering Michigan State University East Lansing United States Program in Ecology Evolution and Behavior Michigan State University East Lansing United States

ISBN: (数字)9798331508371

ISBN: (纸本)9798331508388

computer simulations are an important tool for studying the mechanics of biological evolution. In particular, agent-based approaches provide an opportunity to collect high-quality records of ancestry relationships. Such phylogenies can provide insight into evolutionary dynamics within these simulations. Previous work generally tracks lineages directly, yielding an exact phylogenetic record of evolutionary history. However, challenges exist in scaling direct ancestrytracking approaches to highly-distributed, many-processor evolution in silico. An alternative approach is to estimate phylogenetic history via noncoding annotations on digital genomes, akin to how bioinformaticians build phylogenies by assessing genetic similarities between organisms. Recent work has extended this “hereditary stratigraphy” approach to support powerful hardware accelerator platforms, such as the Cerebras Wafer-Scale Engine. Although these second-generation “surface”-based hereditary stratigraphy algorithms have demonstrated order-ofmagnitude speedups over first-generation “column”-based algorithms, it remains unknown how they impact the accuracy of reconstructed phylogenies. To address this question, we assessed reconstruction accuracy under alternative configurations across a matrix of evolutionary conditions varying in selection pressure, spatial structure, and ecological dynamics. Encouragingly, we find that the second-generation approaches provide higher reconstruction quality across most surveyed conditions.

关键词： Surface reconstruction Accuracy Annotations Heuristic algorithms Computational modeling Biological system modeling Stratigraphy Phylogeny History Bars

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Testing the Inference Accuracy of Accelerator-Friendly Approximate Phylogeny Tracking

Testing the Inference Accuracy of Accelerator-Friendly Appro...

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2025 IEEE Symposium on Computational Intelligence in Artificial Life and Cooperative Intelligent systems, ALIFE-CIS 2025

作者： Moreno, Matthew Andres Ranjan, Anika Dolson, Emily Zaman, Luis University of Michigan Department of Ecology and Evolutionary Biology Ann Arbor United States Center for the Study of Complex Systems University of Michigan Ann Arbor United States Michigan Institute for Data and Ai in Society University of Michigan Ann Arbor United States Undergraduate Research Opportunities Program University of Michigan Ann Arbor United States Michigan State University Department of Computer Science and Engineering East Lansing United States Program in Ecology Evolution and Behavior Michigan State University East Lansing United States

ISBN: (纸本)9798331508371

computer simulations are an important tool for studying the mechanics of biological evolution. In particular, agent-based approaches provide an opportunity to collect high-quality records of ancestry relationships. Such phylogenies can provide insight into evolutionary dynamics within these simulations. Previous work generally tracks lineages directly, yielding an exact phylogenetic record of evolutionary history. However, challenges exist in scaling direct ancestrytracking approaches to highly-distributed, many-processor evolution in silico. An alternative approach is to estimate phylogenetic history via noncoding annotations on digital genomes, akin to how bioinformaticians build phylogenies by assessing genetic similarities between organisms. Recent work has extended this 'hereditary stratigraphy' approach to support powerful hardware accelerator platforms, such as the Cerebras Wafer-Scale Engine. Although these second-generation 'surface'-based hereditary stratigraphy algorithms have demonstrated order-ofmagnitude speedups over first-generation 'column'-based algorithms, it remains unknown how they impact the accuracy of reconstructed phylogenies. To address this question, we assessed reconstruction accuracy under alternative configurations across a matrix of evolutionary conditions varying in selection pressure, spatial structure, and ecological dynamics. Encouragingly, we find that the second-generation approaches provide higher reconstruction quality across most surveyed conditions. © 2025 IEEE.

关键词： Biostratigraphy

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