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The identification and use of structure property relationships lies at the heart of the chemical sciences. Quantum mechanics forms the basis for the unbiased virtual exploration of chemical compound space (CCS), imposing substantial compute…

Chemical Physics · Physics 2019-11-01 Anders S. Christensen , O. Anatole von Lilienfeld

Predictor importance is a crucial part of data preprocessing pipelines in classical and quantum machine learning (QML). This work presents the first study of its kind in which feature importance for QML models has been explored and…

Quantum Physics · Physics 2022-06-10 Aaron Baughman , Kavitha Yogaraj , Raja Hebbar , Sudeep Ghosh , Rukhsan Ul Haq , Yoshika Chhabra

In recent years, parameterized quantum circuits have been regarded as machine learning models within the framework of the hybrid quantum-classical approach. Quantum machine learning (QML) has been applied to binary classification problems…

Quantum Physics · Physics 2020-12-17 Teppei Suzuki , Michio Katouda

This paper proposes an introspective deep metric learning (IDML) framework for uncertainty-aware comparisons of images. Conventional deep metric learning methods produce confident semantic distances between images regardless of the…

Computer Vision and Pattern Recognition · Computer Science 2023-09-06 Wenzhao Zheng , Chengkun Wang , Jie Zhou , Jiwen Lu

The use of machine learning (ML) techniques has allowed rapid advancements in many scientific and engineering fields. One of these problems is that of surface soil taxonomy, a research area previously hindered by the reliance on…

Machine Learning · Computer Science 2026-04-24 Haley Dozier , Althea Henslee , Ashley Abraham , Andrew Strelzoff , Mark Chappell

As financial fraud becomes increasingly complex, effective detection methods are essential. Quantum Machine Learning (QML) introduces certain capabilities that may enhance both accuracy and efficiency in this area. This study examines how…

Quantum Physics · Physics 2026-02-12 Mansour El Alami , Nouhaila Innan , Muhammad Shafique , Mohamed Bennai

Remote sensing (RS) technique, enabling the non-contact acquisition of extensive ground observations, is a valuable tool for crop yield predictions. Traditional process-based models struggle to incorporate large volumes of RS data, and most…

Machine Learning · Computer Science 2025-10-03 Xiaoyu Wang , Yijia Xu , Jingyi Huang , Zhengwei Yang , Yanbo Huang , Rajat Bindlish , Zhou Zhang

Computational quantum mechanics based molecular and materials design campaigns consume increasingly more high-performance compute resources, making improved job scheduling efficiency desirable in order to reduce carbon footprint or wasteful…

Chemical Physics · Physics 2020-06-15 Stefan Heinen , Max Schwilk , Guido Falk von Rudorff , O. Anatole von Lilienfeld

Large language models have recently shown potential in bridging the gap between classical machine learning and quantum machine learning. However, the lack of standardized, high-quality datasets and robust translation frameworks limits…

Quantum Physics · Physics 2026-03-31 Runjia Zeng , Priyabrata Senapati , Ruixiang Tang , Dongfang Liu , Qiang Guan

Robots are increasingly becoming part of our daily lives, interacting with both the environment and humans to perform their tasks. The software of such robots often undergoes upgrades, for example, to add new functionalities, fix bugs, or…

Software Engineering · Computer Science 2025-08-05 Xinyi Wang , Qinghua Xu , Paolo Arcaini , Shaukat Ali , Thomas Peyrucain

Quantum Machine Learning (QML) continues to evolve, unlocking new opportunities for diverse applications. In this study, we investigate and evaluate the applicability of QML models for binary classification of genome sequence data by…

Machine Learning · Computer Science 2025-01-15 Navneet Singh , Shiva Raj Pokhrel

The increasing use of machine-learning (ML) enabled systems in critical tasks fuels the quest for novel verification and validation techniques yet grounded in accepted system assurance principles. In traditional system development,…

Machine Learning · Computer Science 2020-02-11 Taejoon Byun , Sanjai Rayadurgam

Quantum machine learning (QML) has great potential for the analysis of chemical datasets. However, conventional quantum data-encoding schemes, such as fingerprint encoding, are generally unfeasible for the accurate representation of…

Quantum Physics · Physics 2025-11-18 Choy Boy , Edoardo Altamura , Dilhan Manawadu , Ivano Tavernelli , Stefano Mensa , David J. Wales

We study the use of machine learning for finding numerical hermitian Yang-Mills connections on line bundles over Calabi-Yau manifolds. Defining an appropriate loss function and focusing on the examples of an elliptic curve, a K3 surface and…

High Energy Physics - Theory · Physics 2022-03-09 Anthony Ashmore , Rehan Deen , Yang-Hui He , Burt A. Ovrut

In this work, we perform a comprehensive study of the machine learning (ML) methods for the purpose of characterising the quantum set of correlations. As our main focus is on assessing the usefulness and effectiveness of the ML approach, we…

Quantum Physics · Physics 2024-07-22 Gabriel Pereira Alves , Nicolas Gigena , Jędrzej Kaniewski

Western countries rely heavily on wheat, and yield prediction is crucial. Time-series deep learning models, such as Long Short Term Memory (LSTM), have already been explored and applied to yield prediction. Existing literature reported that…

Machine Learning · Computer Science 2023-07-05 Yogesh Bansal , David Lillis , Mohand Tahar Kechadi

Deep Metric Learning (DML) is a group of techniques that aim to measure the similarity between objects through the neural network. Although the number of DML methods has rapidly increased in recent years, most previous studies cannot…

Machine Learning · Computer Science 2022-12-02 Chenkang Zhang , Lei Luo , Bin Gu

Much attention has been paid to dynamical simulation and quantum machine learning (QML) independently as applications for quantum advantage, while the possibility of using QML to enhance dynamical simulations has not been thoroughly…

Quantum machine learning (QML) promises significant speedups, particularly when operating on quantum datasets. However, its progress is hindered by the scarcity of suitable training data. Existing synthetic data generation methods fall…

Emerging Technologies · Computer Science 2026-03-24 Jason Ludmir , Ian Martin , Nicholas S. DiBrita , Tirthak Patel

High-quality, large-scale datasets have played a crucial role in the development and success of classical machine learning. Quantum Machine Learning (QML) is a new field that aims to use quantum computers for data analysis, with the hope of…

Quantum Physics · Physics 2021-11-19 Louis Schatzki , Andrew Arrasmith , Patrick J. Coles , M. Cerezo