相关论文: Molecular unfolding formulation with enhanced quan…
Critical decision-making issues in science, engineering, and industry are based on combinatorial optimization; however, its application is inherently limited by the NP-hard nature of the problem. A specialized paradigm of analogue quantum…
Quantum annealing technologies aim to solve computational optimization and sampling problems. QPU (Quantum Processing Unit) machines such as the D-Wave system use the QUBO (Quadratic Unconstrained Binary Optimization) formula to define…
We present a quantum annealing-based solution method for topology optimization (TO). In particular, we consider TO in a more general setting, i.e., applied to structures of continuum domains where designs are represented as distributed…
Molecular docking, a technique for predicting ligand binding poses, is crucial in structure-based drug design for understanding protein-ligand interactions. Recent advancements in docking methods, particularly those leveraging geometric…
Optimizing the properties of molecules (materials or drugs) for stronger toughness, lower toxicity, or better bioavailability has been a long-standing challenge. In this context, we propose a molecular optimization framework called Q-Drug…
The peptide-protein docking problem is an important problem in structural biology that facilitates rational and efficient drug design. In this work, we explore modeling and solving this problem with the quantum-amenable quadratic…
Quantum annealing is a computational paradigm in which optimisation problems are mapped onto the energy landscape of an interacting quantum system and explored through its dynamical evolution. By continuously transforming a simple initial…
The quest for real-time dynamic optimization solutions in the process industry represents a formidable computational challenge, particularly within the realm of applications like model-predictive control, where rapid and reliable…
A black-box optimization algorithm such as Bayesian optimization finds extremum of an unknown function by alternating inference of the underlying function and optimization of an acquisition function. In a high-dimensional space, such…
Quantum computing is developing fast. Real world applications are within reach in the coming years. One of the most promising areas is combinatorial optimisation, where the Quadratic Unconstrained Binary Optimisation (QUBO) problem…
The focus of this work is to explore the use of quantum annealing solvers for the problem of phase unwrapping of synthetic aperture radar (SAR) images. Although solutions to this problem exist based on network programming, these techniques…
Machine learning based methods have shown potential for optimizing existing molecules with more desirable properties, a critical step towards accelerating new chemical discovery. Here we propose QMO, a generic query-based molecule…
Quantum Annealing (QA) can efficiently solve combinatorial optimization problems whose objective functions are represented by Quadratic Unconstrained Binary Optimization (QUBO) formulations. For broader applicability of QA, quadratization…
Quantum annealing aims at solving optimization problems of practical relevance using quantum-computing hardware. Problems of interest are typically formulated in terms of quadratic unconstrained binary optimization (QUBO) Hamiltonians.…
Quantum annealing is a method developed to solve combinatorial optimization problems by utilizing quantum bits. Solving such problems corresponds to minimizing a cost function defined over binary variables. However, in many practical cases,…
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing…
Quantum annealing may provide advantages over simulated annealing on solving some problems such as Kth order binary optimization problem. No feasible architecture exists to implement the high-order optimization problem (K > 2) on current…
In this paper we present a novel strategy to solve optimization problems within a hybrid quantum-classical scheme based on quantum annealing, with a particular focus on QUBO problems. The proposed algorithm is based on an iterative…
New computational strategies, such as molecular docking, are emerging to speed up the drug discovery process. This method predicts the activity of molecules at the binding site of proteins, helping to select the ones that exhibit desirable…
RNAs self-interact through hydrogen-bond base-pairing between nucleotides and fold into specific, stable structures that substantially govern their biochemical behaviour. Experimental characterization of these structures remains difficult,…