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Machine learning models are increasingly used to predict material properties and accelerate atomistic simulations, but the reliability of their predictions depends on the representativeness of the training data. We present a scalable,…

Chemical Physics · Physics 2025-10-20 Daniel Willimetz , Lukáš Grajciar

Neural network pruning can be formulated as a combinatorial optimization problem, yet most existing approaches rely on greedy heuristics that ignore complex interactions between filters. Formal optimization methods such as Quadratic…

Computer Vision and Pattern Recognition · Computer Science 2026-04-08 Osama Orabi , Artur Zagitov , Hadi Salloum , Viktor A. Lobachev , Kasymkhan Khubiev , Yaroslav Kholodov

This paper presents key enhancements to our previous work~\cite{naghmouchi2024mixed} on a hybrid Benders decomposition (HBD) framework for solving mixed integer linear programs (MILPs). In our approach, the master problem is reformulated as…

Quantum Physics · Physics 2026-01-23 Anna Joliot , M. Yassine Naghmouchi , Wesley Coelho

In this work, we developed and tested 3 techniques for vector quantization (VQ) based model weight compression. To mitigate codebook collapse and enable end-to-end training, we adopted cosine similarity-based assignment. Building on ideas…

Machine Learning · Computer Science 2026-04-28 Terry Gou , Puneet Gupta

Quantum Annealing (QA) can efficiently solve combinatorial optimization problems whose objective functions are represented by Quadratic Unconstrained Binary Optimization (QUBO) formulations. For broader applicability of QA, quadratization…

Quantum Physics · Physics 2025-07-29 Hyakka Nakada , Shu Tanaka

We develop a Vector Quantized Spectral Clustering (VQSC) algorithm that is a combination of Spectral Clustering (SC) and Vector Quantization (VQ) sampling for grouping Soybean genomes. The inspiration here is to use SC for its accuracy and…

Quantitative Methods · Quantitative Biology 2018-10-02 Aditya A. Shastri , Kapil Ahuja , Milind B. Ratnaparkhe , Aditya Shah , Aishwary Gagrani , Anant Lal

Variational quantum algorithms (VQAs) have the potential of utilizing near-term quantum machines to gain certain computational advantages over classical methods. Nevertheless, modern VQAs suffer from cumbersome computational overhead,…

Quantum Physics · Physics 2021-06-25 Yuxuan Du , Yang Qian , Dacheng Tao

Combinatorial optimization problems are typically formulated using Quadratic Unconstrained Binary Optimization (QUBO), where constraints are enforced through penalty terms that introduce auxiliary variables and rapidly increase Hamiltonian…

Quantum Physics · Physics 2026-02-10 Shashank Sanjay Bhat , Peiyong Wang , Joseph West , Udaya Parampalli

Embedding probability distributions into reproducing kernel Hilbert spaces (RKHS) has enabled powerful nonparametric methods such as the maximum mean discrepancy (MMD), a statistical distance with strong theoretical and computational…

Machine Learning · Statistics 2025-05-28 Masha Naslidnyk , Siu Lun Chau , François-Xavier Briol , Krikamol Muandet

Quadratic Unconstrained Binary Optimization (QUBO) is a broad class of optimization problems with many practical applications. To solve its hard instances in an exact way, known classical algorithms require exponential time and several…

Quantum Physics · Physics 2021-01-21 Gian Giacomo Guerreschi

Quantum kernel methods, i.e., kernel methods with quantum kernels, offer distinct advantages as a hybrid quantum-classical approach to quantum machine learning (QML), including applicability to Noisy Intermediate-Scale Quantum (NISQ)…

Quantum Physics · Physics 2022-11-29 Daniel T. Chang

Clustering is one of the most fundamental tasks in machine learning, and the k-means clustering algorithm is perhaps one of the most widely used clustering algorithms. However, it suffers from several limitations, such as sensitivity to…

Quantum Physics · Physics 2026-04-10 Syed M. Abdullah , Alisha Baba , Muhammad Siddique , Muhammad Faryad

Vector quantization is a fundamental operation for data compression and vector search. To obtain high accuracy, multi-codebook methods represent each vector using codewords across several codebooks. Residual quantization (RQ) is one such…

Machine Learning · Computer Science 2024-05-22 Iris A. M. Huijben , Matthijs Douze , Matthew Muckley , Ruud J. G. van Sloun , Jakob Verbeek

Training Support Vector Machines (SVMs) can be formulated as a QUBO problem, enabling the use of quantum annealing for model optimization. In this work, we study how the number of qubits - linked to the discretization level of dual weights…

Machine Learning · Computer Science 2025-10-31 Sascha Mücke

Quadratic Unconstrained Binary Optimization (QUBO) is a general-purpose modeling framework for combinatorial optimization problems and is a requirement for quantum annealers. This paper utilizes the eigenvalue decomposition of the…

Optimization and Control · Mathematics 2021-06-22 Amit Verma , Mark Lewis

We introduce kernel-QA, a black-box optimization (BBO) method that constructs surrogate models analytically using low-order polynomial kernels within a quadratic unconstrained binary optimization (QUBO) framework, enabling efficient…

Optimization and Control · Mathematics 2025-11-07 Yuki Minamoto , Yuya Sakamoto

Kernel mean embedding (KME) is a powerful tool to analyze probability measures for data, where the measures are conventionally embedded into a reproducing kernel Hilbert space (RKHS). In this paper, we generalize KME to that of von…

Machine Learning · Statistics 2020-07-30 Yuka Hashimoto , Isao Ishikawa , Masahiro Ikeda , Fuyuta Komura , Yoshinobu Kawahara

Combinatorial optimization problems, integral to various scientific and industrial applications, often vary significantly in their complexity and computational difficulty. Transforming such problems into Quadratic Unconstrained Binary…

Quantum Physics · Physics 2024-04-04 Thore Gerlach , Sascha Mücke

Recent work has proposed solving the k-means clustering problem on quantum computers via the Quantum Approximate Optimization Algorithm (QAOA) and coreset techniques. Although the current method demonstrates the possibility of quantum…

Quantum Physics · Physics 2024-06-25 Canaan Yung , Muhammad Usman

Several disciplines, like the social sciences, epidemiology, sentiment analysis, or market research, are interested in knowing the distribution of the classes in a population rather than the individual labels of the members thereof.…

Machine Learning · Computer Science 2024-01-04 Alejandro Moreo , Pablo González , Juan José del Coz