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Protein-ligand binding affinity is critical in drug discovery, but experimentally determining it is time-consuming and expensive. Artificial intelligence (AI) has been used to predict binding affinity, significantly accelerating this…

Emerging Technologies · Computer Science 2025-09-16 Seon-Geun Jeong , Kyeong-Hwan Moon , Won-Joo Hwang

Quantum algorithms for solving the Quantum Linear System (QLS) problem are among the most investigated quantum algorithms of recent times, with potential applications including the solution of computationally intractable differential…

Quantum Physics · Physics 2021-11-10 Davide Orsucci , Vedran Dunjko

Variational quantum algorithms (VQAs) have established themselves as a central computational paradigm in the Noisy Intermediate-Scale Quantum (NISQ) era. By coupling parameterized quantum circuits (PQCs) with classical optimization, they…

Genetic algorithms, which mimic evolutionary processes to solve optimization problems, can be enhanced by using powerful semi-local search algorithms as mutation operators. Here, we introduce reverse quantum annealing, a class of quantum…

Quantum algorithms for Hamiltonian simulation and linear differential equations more generally have provided promising exponential speed-ups over classical computers on a set of problems with high real-world interest. However, extending…

Quantum Physics · Physics 2025-05-14 Noah Brüstle , Nathan Wiebe

Quantum Approximate Optimization algorithm (QAOA) aims to search for approximate solutions to discrete optimization problems with near-term quantum computers. As there are no algorithmic guarantee possible for QAOA to outperform classical…

Quantum Physics · Physics 2022-07-25 Bingzhi Zhang , Akira Sone , Quntao Zhuang

The aim of this paper is to develop novel quantum algorithms for Gaussian process quadrature methods. Gaussian process quadratures are numerical integration methods where Gaussian processes are used as functional priors for the integrands…

Computation · Statistics 2025-02-21 Cristian A. Galvis-Florez , Ahmad Farooq , Simo Särkkä

The Quantum Approximate Optimization Algorithm (QAOA) has emerged as a promising variational quantum algorithm for addressing NP hard combinatorial optimization problems. However, a significant limitation lies in optimizing its classical…

Quantum Physics · Physics 2023-09-22 Peter Gleißner , Georg Kruse , Andreas Roßkopf

A quantum annealer exploits quantum effects to solve a particular type of optimization problem. The advantage of this specialized hardware is that it effectively considers all possible solutions in parallel, thereby potentially…

Programming Languages · Computer Science 2018-04-03 Scott Pakin

With rapid advancements in machine learning, first-order algorithms have emerged as the backbone of modern optimization techniques, owing to their computational efficiency and low memory requirements. Recently, the connection between…

Quantum Physics · Physics 2025-05-21 Jiaqi Leng , Bin Shi

Variational quantum algorithms (VQAs) utilize a hybrid quantum-classical architecture to recast problems of high-dimensional linear algebra as ones of stochastic optimization. Despite the promise of leveraging near- to intermediate-term…

Quantum Physics · Physics 2022-11-08 Oliver Knitter , James Stokes , Shravan Veerapaneni

NP-hard optimization problems scale very rapidly with problem size, becoming unsolvable with brute force methods, even with supercomputing resources. Typically, such problems have been approximated with heuristics. However, these methods…

Quantum Physics · Physics 2018-03-21 Gideon Bass , Casey Tomlin , Vaibhaw Kumar , Pete Rihaczek , Joseph Dulny

Quantum computers offer a promising route to tackling problems that are classically intractable such as in prime-factorization, solving large-scale linear algebra and simulating complex quantum systems, but potentially require…

The Quantum Approximate Optimization Algorithm (QAOA) is a general-purpose algorithm for combinatorial optimization problems whose performance can only improve with the number of layers $p$. While QAOA holds promise as an algorithm that can…

Quantum Physics · Physics 2022-07-08 Edward Farhi , Jeffrey Goldstone , Sam Gutmann , Leo Zhou

Quantum computers promise exponential speed ups over classical computers for various tasks. This emerging technology is expected to have its first huge impact in High Performance Computing (HPC), as it can solve problems beyond the reach of…

Quantum Physics · Physics 2024-03-29 Arnaud Gazda , Oceane Koska

Learning-based methods have gained attention as general-purpose solvers due to their ability to automatically learn problem-specific heuristics, reducing the need for manually crafted heuristics. However, these methods often face…

Machine Learning · Computer Science 2024-10-03 Yuma Ichikawa , Yamato Arai

Advances in quantum algorithms suggest a tentative scaling advantage on certain combinatorial optimization problems. Recent work, however, has also reinforced the idea that barren plateaus render variational algorithms ineffective on large…

Quantum Physics · Physics 2025-03-14 Tim Bode , Krish Ramesh , Tobias Stollenwerk

Partial differential equations frequently appear in the natural sciences and related disciplines. Solving them is often challenging, particularly in high dimensions, due to the "curse of dimensionality". In this work, we explore the…

Quantum Physics · Physics 2023-05-30 Lukas Mouton , Florentin Reiter , Ying Chen , Patrick Rebentrost

A novel class of hybrid quantum-classical algorithms based on the variational approach have recently emerged from separate proposals addressing, for example, quantum chemistry and combinatorial problems. These algorithms provide an…

Quantum Physics · Physics 2017-01-09 Gian Giacomo Guerreschi , Mikhail Smelyanskiy

One of the major application areas of interest for both near-term and fault-tolerant quantum computers is the optimization of classical objective functions. In this work, we develop intuitive constructions for a large class of these…