Related papers: Towards molecular docking with neutral atoms
In the past years, many quantum algorithms have been proposed to tackle hard combinatorial problems. In particular, the Maximum Independent Set (MIS) is a known NP-hard problem that can be naturally encoded in Rydberg atom arrays. By…
Motivated by the need to uncover some underlying mathematical structure of optimal quantum computation, we carry out a systematic analysis of a wide variety of quantum algorithms from the majorization theory point of view. We conclude that…
Accurate, reliable sampling from fully-connected graphs with arbitrary correlations is a difficult problem. Such sampling requires knowledge of the probabilities of observing every possible state of a graph. As graph size grows, the number…
Computational docking methods can provide structural models of protein-protein complexes, but protein backbone flexibility upon association often thwarts accurate predictions. In recent blind challenges, medium or high accuracy models were…
Quantum Annealing (QA) can be used to quickly obtain near-optimal solutions for Quadratic Unconstrained Binary Optimization (QUBO) problems. In QA hardware, each decision variable of a QUBO should be mapped to one or more adjacent qubits in…
The adiabatic theorem has been recently used to design quantum algorithms of a new kind, where the quantum computer evolves slowly enough so that it remains near its instantaneous ground state which tends to the solution [Farhi et al.,…
Movable single atoms have drawn significant attention for their potentials as flying quantum memory in non-local, dynamic quantum computing architectures. However, when dynamic optical tweezers are employed to control atoms…
Programmable quantum systems based on Rydberg atom arrays have recently been used for hardware-efficient tests of quantum optimization algorithms [Ebadi et al., Science, 376, 1209 (2022)] with hundreds of qubits. In particular, the maximum…
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the…
Quantum computation has revolutionary potential for speeding algorithms and for simulating quantum systems such as molecules. We report here a quantum computer design that performs universal quantum computation within a single…
Quantum adiabatic algorithm is of vital importance in quantum computation field. It offers us an alternative approach to manipulate the system instead of quantum gate model. Recently, an interesting work arXiv:1805.10549 indicated that we…
We apply a temporal edge prediction model for weighted dynamic graphs to predict time-dependent changes in molecular structure. Each molecule is represented as a complete graph in which each atom is a vertex and all vertex pairs are…
We provide a non-unit disk framework to solve combinatorial optimization problems such as Maximum Cut (Max-Cut) and Maximum Independent Set (MIS) on a Rydberg quantum annealer. Our setup consists of a many-body interacting Rydberg system…
Conformation generation, also known as molecular unfolding (MU), is a crucial step in structure-based drug design, remaining a challenging combinatorial optimization problem. Quantum annealing (QA) has shown great potential for solving…
In this paper, we present a quantum algorithm for the dynamic programming approach for problems on directed acyclic graphs (DAGs). The running time of the algorithm is $O(\sqrt{\hat{n}m}\log \hat{n})$, and the running time of the best known…
According to the adiabatic theorem of quantum mechanics, a system initially in the ground state of a Hamiltonian remains in the ground state if one slowly changes the Hamiltonian. This can be used in principle to solve hard problems on…
Determining the interaction strength between proteins and small molecules is key to analyzing their biological function. Quantum-mechanical calculations such as \emph{Density Functional Theory} (DFT) give accurate and theoretically…
Protein folding is a central challenge in computational biology, with important applications in molecular biology, drug discovery and catalyst design. As a hard combinatorial optimisation problem, it has been studied as a potential target…
We propose an implementation of the quantum search algorithm of a marked item in an unsorted list of N items by adiabatic passage in a cavity-laser-atom system. We use an ensemble of N identical three-level atoms trapped in a single-mode…
In this paper we analyze the performance of the Quantum Adiabatic Evolution algorithm on a variant of Satisfiability problem for an ensemble of random graphs parametrized by the ratio of clauses to variables, $\gamma=M/N$. We introduce a…