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Molecular docking, which aims to find the most stable interacting configuration of a set of molecules, is of critical importance to drug discovery. Although a considerable number of classical algorithms have been developed to carry out…

Biomolecules · Quantitative Biology 2022-10-21 Mohit Pandey , Tristan Zaborniak , Hans Melo , Alexey Galda , Vikram K. Mulligan

Molecular docking is a critical computational strategy in drug design and discovery, but the complex diversity of biomolecular structures and flexible binding conformations create an enormous search space that challenges conventional…

Computational Physics · Physics 2025-03-27 Yihan He , Ming-Chun Hong , Qiming Ding , Chih-Sheng Lin , Chih-Ming Lai , Chao Fang , Xiao Gong , Tuo-Hung Hou , Gengchiau Liang

Quantum computers are expected to offer significant advantages in solving complex optimization problems that are challenging for classical computers. Quadratic Unconstrained Binary Optimization (QUBO) problems represent an important class…

Quantum Physics · Physics 2025-10-15 Teemu Pihkakoski , Aravind Plathanam Babu , Pauli Taipale , Petri Liimatta , Matti Silveri

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

The Quantum Approximate Optimization Algorithm (QAOA) has emerged as a promising approach for solving NP hard combinatorial optimization problems on noisy intermediate-scale quantum (NISQ) hardware. However, its performance is critically…

Quantum Physics · Physics 2025-11-13 Rakesh Saini , Nora Mohamed , Saif Al-Kuwari , Ahmed Farouk

We introduce a novel quantum optimization paradigm: the Fixed-Parameter-Count Quantum Approximate Optimization Algorithm (FPC-QAOA). It is a scalable variational framework that maintains a constant number of trainable parameters regardless…

The quantum approximate optimization algorithm (QAOA) is a hybrid variational quantum-classical algorithm that solves combinatorial optimization problems. While there is evidence suggesting that the fixed form of the standard QAOA ansatz is…

Quantum Approximate Optimization Algorithm (QAOA) is a promising hybrid quantum-classical algorithm for solving combinatorial optimization problems. However, it cannot overcome qubit limitation for large-scale problems. Furthermore, the…

Emerging Technologies · Computer Science 2021-03-01 Junde Li , Mahabubul Alam , Swaroop Ghosh

Quantum computing holds great potential to accelerate the process of solving complex combinatorial optimization problems. The Distributed Quantum Approximate Optimization Algorithm (DQAOA) addresses high-dimensional, dense problems using…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-06-13 Zhihao Xu , Srikar Chundury , Seongmin Kim , Amir Shehata , Xinyi Li , Ang Li , Tengfei Luo , Frank Mueller , In-Saeng Suh

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

Variational quantum algorithms offer fascinating prospects for the solution of combinatorial optimization problems using digital quantum computers. However, the achievable performance in such algorithms and the role of quantum correlations…

Quantum Physics · Physics 2024-01-10 Gopal Chandra Santra , Fred Jendrzejewski , Philipp Hauke , Daniel J. Egger

Molecular docking is a critical computational method in drug discovery used to predict the binding conformation and orientation of a ligand within a protein's binding site. Mapping this challenge onto a graph-based problem, specifically the…

Quantum Physics · Physics 2026-04-27 Mathieu Garrigues , Victor Onofre , Wesley Coelho , S. Acheche

Quantum computing holds the potential for quantum advantage in optimization problems, which requires advances in quantum algorithms and hardware specifications. Adiabatic quantum optimization is conceptually a valid solution that suffers…

We introduce a method for solving combinatorial optimization problems on digital quantum computers, where we incorporate auxiliary counterdiabatic (CD) terms into the adiabatic Hamiltonian, while integrating bias terms derived from an…

Hybrid digitized-counterdiabatic quantum computing (DCQC) is a promising approach for leveraging the capabilities of near-term quantum computers, utilizing parameterized quantum circuits designed with counterdiabatic protocols. However, the…

Quantum Physics · Physics 2024-04-09 Ruoqian Xu , Jialiang Tang , Pranav Chandarana , Koushik Paul , Xusheng Xu , Manhong Yung , Xi Chen

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 Quantum Approximate Optimization Algorithm (QAOA) constitutes one of the often mentioned candidates expected to yield a quantum boost in the era of near-term quantum computing. In practice, quantum optimization will have to compete with…

Quantum Physics · Physics 2020-10-15 Charles Moussa , Henri Calandra , Vedran Dunjko

The Quantum Approximate Optimization Algorithm (QAOA) is a hybrid quantum-classical variational algorithm designed to tackle combinatorial optimization problems. Despite its promise for near-term quantum applications, not much is currently…

Quantum Physics · Physics 2020-06-26 Leo Zhou , Sheng-Tao Wang , Soonwon Choi , Hannes Pichler , Mikhail D. Lukin

Recent advances in quantum technologies pave the way for noisy intermediate-scale quantum (NISQ) devices, where quantum approximation optimization algorithms (QAOAs) constitute promising candidates for demonstrating tangible quantum…

Information Theory · Computer Science 2021-07-13 Jingjing Cui , Yifeng Xiong , Soon Xin Ng , Lajos Hanzo

Quantum Approximate Optimization Algorithm (QAOA) is a promising framework for solving combinatorial optimization problems on near-term quantum devices. One such problem is the Minimum Dominating Set (MDS), which is known to be NP-hard.…

Quantum Physics · Physics 2026-03-17 Guanghui Li , Xiaohui Ni , Junjian Su , Sujuan Qin , Fenzhuo Guo , Bingjie Xu , Wei Huang , Fei Gao