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Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…

Chemical Physics · Physics 2025-11-12 Yanxian Tao , Lingyun Wan , Xiongzhi Zeng , Yingdi Jin , Jie Liu , Zhenyu Li , Jinlong Yang

Despite the increasing interest in quantum computing, the aspect of development to achieve cost-effective and reliable quantum software applications has been slow. One barrier is the software engineering of quantum programs, which can be…

Software Engineering · Computer Science 2024-08-15 Majid Haghparast , Tommi Mikkonen , Jukka K. Nurminen , Vlad Stirbu

Recently, increased computational power and data availability, as well as algorithmic advances, have led machine learning techniques to impressive results in regression, classification, data-generation and reinforcement learning tasks.…

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…

Quantum Physics · Physics 2019-10-29 Alain Tchagang , Julio Valdés

None of the quantum computing applications imagined will ever become a reality without quantum software. Quantum programmes have, to date, been coded with ad hoc techniques. Researchers in the field of quantum software engineering are,…

Software Engineering · Computer Science 2021-03-31 Ricardo Pérez-Castillo , Luis Jiménez-Navajas , Mario Piattini

The use of quantum computing for machine learning is among the most exciting prospective applications of quantum technologies. However, machine learning tasks where data is provided can be considerably different than commonly studied…

Quantum computing (QC) has gained significant attention over the past two decades due to its potential for speeding up classically demanding tasks. This transition from an academic focus to a thriving commercial sector is reflected in…

Artificial Intelligence (AI) refers to the intelligence demonstrated by machines, and within the realm of AI, Machine Learning (ML) stands as a notable subset. ML employs algorithms that undergo training on data sets, enabling them to carry…

Software Engineering · Computer Science 2023-07-31 Talia Crawford , Scott Duong , Richard Fueston , Ayorinde Lawani , Samuel Owoade , Abel Uzoka , Reza M. Parizi , Abbas Yazdinejad

We introduces the Quantum-Train(QT) framework, a novel approach that integrates quantum computing with classical machine learning algorithms to address significant challenges in data encoding, model compression, and inference hardware…

The emergence of quantum computing and related technologies presents opportunities for enhancing network security. The transition towards quantum computational power paves the way for creating strategies to mitigate the constantly advancing…

Cryptography and Security · Computer Science 2024-11-08 Diego Abreu , Christian Esteve Rothenberg , Antonio Abelem

Contemporary quantum computing platforms remain, in essence, programmable physical systems whose control is typically mediated through unitary gate abstractions. While such abstractions provide a uniform interface, they obscure important…

Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the…

Chemical Physics · Physics 2019-11-11 Frank Noé , Alexandre Tkatchenko , Klaus-Robert Müller , Cecilia Clementi

Quantum machine learning (QML) seeks to exploit the intrinsic properties of quantum mechanical systems, including superposition, coherence, and quantum entanglement for classical data processing. However, due to the exponential growth of…

Quantum Physics · Physics 2025-10-09 Timothy Heightman , Edward Jiang , Ruth Mora-Soto , Maciej Lewenstein , Marcin Płodzień

Quantum computers are expected to surpass the computational capabilities of classical computers during this decade, and achieve disruptive impact on numerous industry sectors, particularly finance. In fact, finance is estimated to be the…

Quantum computing is the process of performing calculations using quantum mechanics. This field studies the quantum behavior of certain subatomic particles for subsequent use in performing calculations, as well as for large-scale…

Quantum Physics · Physics 2023-12-07 David Peral García , Juan Cruz-Benito , Francisco José García-Peñalvo

We discuss the synergetic connection between quantum computing and artificial intelligence. After surveying current approaches to quantum artificial intelligence and relating them to a formal model for machine learning processes, we deduce…

In this survey, we aim to explore the fundamental question of whether the next generation of artificial intelligence requires quantum computing. Artificial intelligence is increasingly playing a crucial role in many aspects of our daily…

Artificial Intelligence · Computer Science 2023-07-07 Aras Bacho , Holger Boche , Gitta Kutyniok

Quantum computing is emerging as a new computing resource that could be superior to conventional computing for certain classes of optimization problems. However, in principle, most existing approaches to quantum optimization are intended to…

Optimization and Control · Mathematics 2022-01-21 Chin-Yao Chang , Eric Jones , Yiyun Yao , Peter Graf , Rishabh Jain

As quantum computing advances from theoretical promise to experimental reality, the need for rigorous experiment tracking becomes critical. Drawing inspiration from best practices in machine learning (ML) and artificial intelligence (AI),…

Quantum Physics · Physics 2025-07-10 Mahee Gamage , Otso Kinanen , Jake Muff , Vlad Stirbu

Quantum computing technology is advancing rapidly. Yet, even accounting for these trends, a quantum leap would be needed for quantum computers to meaningfully impact deep learning over the coming decade or two. We arrive at this conclusion…

Quantum Physics · Physics 2025-11-04 Hans Gundlach , Hrvoje Kukina , Jayson Lynch , Neil Thompson