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Demonstrating the practical utility of Noisy Intermediate-Scale Quantum (NISQ) hardware for recurrent tasks in Computer-Aided Drug Discovery is of paramount importance. We tackle this challenge by performing three-dimensional protein…

Quantum Physics · Physics 2025-12-12 Daniele Loco , Kisa Barkemeyer , Andre R. R. Carvalho , Jean-Philip Piquemal

Quantum adiabatic optimization seeks to solve combinatorial problems using quantum dynamics, requiring the Hamiltonian of the system to align with the problem of interest. However, these Hamiltonians are often incompatible with the native…

Predicting the three-dimensional (3D) structure of a protein from its primary sequence of amino acids is known as the protein folding (PF) problem. Due to the central role of proteins' 3D structures in chemistry, biology and medicine…

Quantum Physics · Physics 2021-03-18 Anton Robert , Panagiotis Kl. Barkoutsos , Stefan Woerner , Ivano Tavernelli

Variational quantum algorithms exploit the features of superposition and entanglement to optimize a cost function efficiently by manipulating the quantum states. They are suitable for noisy intermediate-scale quantum (NISQ) computers that…

Quantum Physics · Physics 2023-08-29 Yunya Liu , Jiakun Liu , Jordan R. Raney , Pai Wang

There is a significant ongoing effort in realizing quantum annealing with different physical platforms. The challenge is to achieve a fully programmable quantum device featuring coherent adiabatic quantum dynamics. Here we show that…

Quantum Physics · Physics 2017-08-02 Alexander W. Glaetzle , Rick M. W. van Bijnen , Peter Zoller , Wolfgang Lechner

Identifying computational tasks suitable for (future) quantum computers is an active field of research. Here we explore utilizing quantum computers for the purpose of solving differential equations. We consider two approaches: (i) basis…

Quantum Physics · Physics 2021-07-14 Benjamin Zanger , Christian B. Mendl , Martin Schulz , Martin Schreiber

Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD preparation protocols, water molecules are typically added…

Chemical Physics · Physics 2026-04-30 Felipe Silva Carvalho , Steven Ramsey , Tom Kurtzman , Tyler Luchko

The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…

Quantum algorithm design plays a crucial role in exploiting the computational advantage of quantum devices. Here we develop a deep-reinforcement-learning based approach for quantum adiabatic algorithm design. Our approach is generically…

Quantum Physics · Physics 2020-05-20 Jian Lin , Zhong Yuan Lai , Xiaopeng Li

We present a quantum-native approach to quantum feature selection (QFS) based on analog quantum simulation with neutral atom arrays, adaptable to a variety of academic and industrial applications. In our method, feature relevance-measured…

Quantum-classical hybrid algorithms offer a promising strategy for tackling computationally challenging problems, such as the maximum independent set (MIS) problem that plays a crucial role in areas like network design and data analysis.…

Quantum Physics · Physics 2025-06-17 Seokho Jeong , Juyoung Park , Jaewook Ahn

Variational quantum algorithms provide a direct, physics-based approach to protein structure prediction, but their accuracy is limited by the coarse resolution of the energy landscapes generated on current noisy devices. We propose a hybrid…

Emerging Technologies · Computer Science 2025-10-09 Yuqi Zhang , Yuxin Yang , Feixiong Chen , Cheng-Chang Lu , Nima Saeidi , Samuel L. Volchenboum , Junhan Zhao , Siwei Chen , Weiwen Jiang , Qiang Guan

Quantum computing has gained a lot of attention recently, and scientists have seen potential applications in this field using quantum computing for Cryptography and Communication to Machine Learning and Healthcare. Protein folding has been…

Quantum Physics · Physics 2022-11-16 Hasan Mustafa , Sai Nandan Morapakula , Prateek Jain , Srinjoy Ganguly

We propose a hybrid classical-quantum digitized-counterdiabatic algorithm to tackle the protein folding problem on a tetrahedral lattice. Digitized-counterdiabatic quantum computing is a paradigm developed to compress quantum algorithms via…

Quantum Physics · Physics 2023-07-13 Pranav Chandarana , Narendra N. Hegade , Iraitz Montalban , Enrique Solano , Xi Chen

This paper concerns quantum heuristics able to extend the domain of quantum computing, defining a promising way in the large number of well-known classical algorithms. Quantum approximate heuristics take advantage of alternation between a…

Quantum Physics · Physics 2022-07-22 Eric Bourreau , Gérard Fleury , Philippe Lacomme

Quantum algorithms are prominent in the pursuit of achieving quantum advantage in various computational tasks. However, addressing challenges, such as limited qubit coherence and high error rate in near-term devices, requires extensive…

Quantum Physics · Physics 2024-07-31 Julián Ferreiro-Vélez , Iñaki Iriarte-Zendoia , Yue Ban , Xi Chen

In the era of noisy-intermediate-scale quantum computers, we expect to see quantum devices with increasing numbers of qubits emerge in the foreseeable future. To practically run quantum programs, logical qubits have to be mapped to the…

Quantum Physics · Physics 2018-10-22 Will Finigan , Michael Cubeddu , Thomas Lively , Johannes Flick , Prineha Narang

An adiabatic quantum algorithm is essentially given by three elements: An initial Hamiltonian with known ground state, a problem Hamiltonian whose ground state corresponds to the solution of the given problem and an evolution schedule such…

Quantum Physics · Physics 2019-09-17 Davide Pastorello , Enrico Blanzieri

Quantum computing uses the physical principles of very small systems to develop computing platforms which can solve problems that are intractable on conventional supercomputers. There are challenges not only in building the required…

Quantum Physics · Physics 2024-11-19 Dieter Jaksch , Peyman Givi , Andrew J. Daley , Thomas Rung

We report the realization of a nuclear magnetic resonance computer with three quantum bits that simulates an adiabatic quantum optimization algorithm. Adiabatic quantum algorithms offer new insight into how quantum resources can be used to…

Quantum Physics · Physics 2007-05-23 Matthias Steffen , Wim van Dam , Tad Hogg , Greg Breyta , Isaac Chuang
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