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Conformation generation, also known as molecular unfolding (MU), is a crucial step in structure-based drug design, remaining a challenging combinatorial optimization problem. Quantum annealing (QA) has shown great potential for solving…

We present quantum algorithms, for Hamiltonians of linear combinations of local unitary operators, for Hamiltonian matrix-vector products and for preconditioning with the inverse of shifted reduced Hamiltonian operator that contributes to…

Quantum Physics · Physics 2020-09-09 Zhiyong Zhang

In recent years, the field of quantum computing has significantly developed in both the improvement of hardware as well as the assembly of various software tools and platforms, including cloud access to quantum devices. Unfortunately, many…

Quantum Physics · Physics 2018-10-26 Sukin Sim , Yudong Cao , Jonathan Romero , Peter D. Johnson , Alan Aspuru-Guzik

We introduce AQCtensor, a novel algorithm to produce short-depth quantum circuits from Matrix Product States (MPS). Our approach is specifically tailored to the preparation of quantum states generated from the time evolution of quantum…

Quantum Physics · Physics 2025-06-23 Niall F. Robertson , Albert Akhriev , Jiri Vala , Sergiy Zhuk

One-class classification is a fundamental problem in pattern recognition with a wide range of applications. This work presents a semi-supervised quantum machine learning algorithm for such a problem, which we call a variational quantum…

Quantum Physics · Physics 2024-08-12 Gunhee Park , Joonsuk Huh , Daniel K. Park

The quantum approximate optimization algorithm (QAOA) is a variational quantum algorithm, where a quantum computer implements a variational ansatz consisting of $p$ layers of alternating unitary operators and a classical computer is used to…

Quantum Physics · Physics 2023-06-07 Stefan H. Sack , Raimel A. Medina , Richard Kueng , Maksym Serbyn

The Quantum Approximate Optimization Algorithm (QAOA) requires considered optimization problems to be translated into a compatible format. A popular transformation step in this pipeline involves the quadratization of higher-order binary…

Quantum Physics · Physics 2025-11-26 Damian Rovara , Lukas Burgholzer , Robert Wille

In a previous publication we proposed discrete global optimization as a method to train a strong binary classifier constructed as a thresholded sum over weak classifiers. Our motivation was to cast the training of a classifier into a format…

Quantum Physics · Physics 2009-12-07 Hartmut Neven , Vasil S. Denchev , Geordie Rose , William G. Macready

Efficiently mapping quantum programs onto Distributed quantum computing (DQC) are challenging, particularly when considering the heterogeneous quantum processing units (QPUs) with different structures. In this paper, we present a…

Quantum Physics · Physics 2026-01-06 Ruilin Zhou , Jinglei Cheng , Yuhang Gan , Junyu Liu , Chen Qian

The iterative qubit coupled cluster (iQCC) method is a systematic variational approach to solve the electronic structure problem on universal quantum computers. It is able to use arbitrarily shallow quantum circuits at expense of iterative…

Quantum Physics · Physics 2020-09-30 Ilya G. Ryabinkin , Artur F. Izmaylov , Scott N. Genin

Quantum algorithms can be used to perform unsupervised machine learning tasks like data clustering by mapping the distance between data points to a graph optimization problem (i.e. MAXCUT) and finding optimal solution through energy…

Quantum Physics · Physics 2022-02-08 Daniel Beaulieu , Anh Pham

We develop a theory for finding quantum error correction (QEC) procedures which are optimized for given noise channels. Our theory accounts for uncertainties in the noise channel, against which our QEC procedures are robust. We demonstrate…

Quantum Physics · Physics 2010-10-28 Soraya Taghavi , Robert L. Kosut , Daniel A. Lidar

The Quadratic Unconstrained Binary Optimization (QUBO) problems are NP hard; thus, so far, there are no algorithms to solve them efficiently. There are exact methods like the Branch-and-Bound algorithm for smaller problems, and for larger…

Quantum Physics · Physics 2021-06-08 Máté Tibor Veszeli , Gábor Vattay

There have been multiple attempts to demonstrate that quantum annealing and, in particular, quantum annealing on quantum annealing machines, has the potential to outperform current classical optimization algorithms implemented on CMOS…

We present a unified framework for quantum sensitivity sampling, extending the advantages of quantum computing to a broad class of classical approximation problems. Our unified framework provides a streamlined approach for constructing…

Data Structures and Algorithms · Computer Science 2025-09-23 Zhao Song , David P. Woodruff , Lichen Zhang

Quantum error correction (QEC) is crucial for ensuring the reliability of quantum computers. However, implementing QEC often requires a significant number of qubits, leading to substantial overhead. One of the major challenges in quantum…

Quantum Physics · Physics 2024-11-26 Avimita Chatterjee , Archisman Ghosh , Swaroop Ghosh

This thesis aims to invent new approaches for making inferences with the k-means algorithm. k-means is an iterative clustering algorithm that randomly assigns k centroids, then assigns data points to the nearest centroid, and updates…

Machine Learning · Computer Science 2024-10-24 Alfred K. Adzika , Prudence Djagba

We study the problem of clustering ranking vectors, where each vector represents preferences as an ordered list of distinct integers. Specifically, we focus on the k-centroids ranking vectors clustering problem (KRC), which aims to…

Machine Learning · Computer Science 2025-07-18 Ali Fattahi , Ali Eshragh , Babak Aslani , Meysam Rabiee

In machine learning, fewer features reduce model complexity. Carefully assessing the influence of each input feature on the model quality is therefore a crucial preprocessing step. We propose a novel feature selection algorithm based on a…

Quantum Physics · Physics 2023-02-22 Sascha Mücke , Raoul Heese , Sabine Müller , Moritz Wolter , Nico Piatkowski

Quantum-classical interfaces (QCIs) for fault-tolerant quantum computing must manage simultaneous, real-time decoding across thousands to millions of logical qubits. Scaling these architectures necessitates sharing expensive decoding…

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