相关论文: Quantum Molecular Unfolding
Drug discovery is lengthy and expensive, with traditional computer-aided design facing limits. This paper examines integrating quantum computing across the drug development cycle to accelerate and enhance workflows and rigorous…
In molecular dynamics (MD), systems are molecules made up of atoms, and the aim is to determine their evolution over time. MD is based on a numerical resolution algorithm, whose role is to apply the forces generated by the various…
Simulating spontaneous structural rearrangements in macromolecules with classical Molecular Dynamics (MD) is an outstanding challenge. Conventional supercomputers can access time intervals up to tens of $\mu$s, while many key events occur…
In this paper, we propose a quantum algorithm that supports a real-valued higher-order unconstrained binary optimization (HUBO) problem. This algorithm is based on the Grover adaptive search that originally supported HUBO with integer…
Quantum annealing has shown promise for finding solutions to difficult optimization problems, including protein folding. Recently, we used the D-Wave Advantage quantum annealer to explore the folding problem in a coarse-grained lattice…
There are several important solid-state systems, such as defects in solids, superconducting circuits and molecular qubits, for attractive candidates of quantum computations. Molecular qubits, which benefit from the power of chemistry for…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
In this work we investigate the capabilities of a hybrid quantum-classical procedure to explore the solution space using the D-Wave $2000Q^{TM}$ Quantum Annealer device. Here we study the ability of the Quantum hardware to solve the Number…
Quantum annealing offers a promising paradigm for solving NP-hard combinatorial optimization problems, but its practical application is severely hindered by two challenges: the complex, manual process of translating problem descriptions…
The goals of this chapter are twofold. First, we wish to introduce molecular dynamics (MD) and uncertainty quantification (UQ) in a common setting in order to demonstrate how the latter can increase confidence in the former. In some cases,…
Quantum computing promises to solve difficult optimization problems in chemistry, physics and mathematics more efficiently than classical computers, but requires fault-tolerant quantum computers with millions of qubits. To overcome errors…
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…
Maximum likelihood estimation (MLE) is one of the most important methods in machine learning, and the expectation-maximization (EM) algorithm is often used to obtain maximum likelihood estimates. However, EM heavily depends on initial…
We present a dynamic coarse-graining technique that allows to simulate the mechanical unfolding of biomolecules or molecular complexes on experimentally relevant time scales. It is based on Markov state models (MSM), which we construct from…
Deep generative modeling to stochastically design small molecules is an emerging technology for accelerating drug discovery and development. However, one major issue in molecular generative models is their lower frequency of drug-like…
Feature selection is crucial for enhancing the accuracy and efficiency of machine learning (ML) models. This work investigates the utility of quantum annealing for the feature selection process in an ML-pipeline, used for maximizing the…
Quantum annealing is a heuristic quantum optimization algorithm that can be used to solve combinatorial optimization problems. In recent years, advances in quantum technologies have enabled the development of small- and intermediate-scale…
Quantum annealers offer a promising approach to solve Quadratic Unconstrained Binary Optimization (QUBO) problems, which have a wide range of applications. However, when a user submits its QUBO problem to a third-party quantum annealer, the…
Spontaneous structural rearrangements play a central role in the organization and function of complex biomolecular systems. In principle, physics-based computer simulations like Molecular Dynamics (MD) enable us to investigate these…
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…