Related papers: Tackling the challenge of a huge materials science…
Quantum computing is an important developing technology with the potential to revolutionise the landscape of scientific and business problems that can be practically addressed. The widespread excitement derives from the potential for a…
There have been multiple attempts to demonstrate that quantum annealing and, in particular, quantum annealing on quantum annealing machines, has the potential to outperform current classical optimization algorithms implemented on CMOS…
The promise of quantum computing to open new unexplored possibilities in several scientific fields has been long discussed, but until recently the lack of a functional quantum computer has confined this discussion mostly to theoretical…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
Quantum annealing is a promising paradigm for building practical quantum computers. Compared to other approaches, quantum annealing technology has been scaled up to a larger number of qubits. On the other hand, deep learning has been…
Drug development is an expensive and time-consuming process where thousands of chemical compounds are being tested in order to find those possessing drug-like properties while being safe and effective. One of key parts of the early drug…
Discovering the low-energy conformations of a molecule is of great interest to computational chemists, with applications in {\em in silico} materials design and drug discovery. In this paper, we propose a variable neighbourhood search…
Optimizing the training of a machine learning pipeline helps in reducing training costs and improving model performance. One such optimizing strategy is quantum annealing, which is an emerging computing paradigm that has shown potential in…
A new quantum algorithm for a search problem and its computational complexity are discussed. It is shown in the search problem containing 2^n objects that our algorithm runs in polynomial time.
Successful materials innovations can transform society. However, materials research often involves long timelines and low success probabilities, dissuading investors who have expectations of shorter times from bench to business. A…
Recent advancements in space science and technologies offer exciting prospects for investigating novel research that is unattainable within terrestrial laboratories. Here we propose the implementation of space-based quantum sensing to…
Sampling equilibrium ensembles of dense polymer mixtures is a paradigmatically hard problem in computational physics, even in lattice-based models. Here, we develop a formalism based on interacting binary tensors that allows for tackling…
Quantum(-inspired) annealers show promise in solving combinatorial optimisation problems in practice. There has been extensive researches demonstrating the utility of D-Wave quantum annealer and quantum-inspired annealer, i.e., Fujitsu…
Structure-based virtual screening must address a combinatorial explosion arising from up to 10^60 drug-like molecules, multiple conformations of proteins and ligands, and all possible spatial translations and rotations of ligands within the…
Quantum annealing provides a powerful platform for simulating magnetic materials and realizing statistical physics models, presenting a compelling alternative to classical Monte Carlo methods. We demonstrate that quantum annealers can…
I describe how real quantum annealers may be used to perform local (in state space) searches around specified states, rather than the global searches traditionally implemented in the quantum annealing algorithm. Such protocols will have…
The presence of a bias field, encoding some information about the target state, can enhance the performance of quantum optimization methods. Here we investigate the effect of such a bias field on the outcome of quantum annealing sampling,…
We compare the ability of a simulated annealing program and an evolutionary algorithm to find molecules with large molecular average hyperpolarizabilities. This property is an important component of nonlinear optical materials. Both…
The increasing importance of carbon capture technologies for deployment in remediating CO2 emissions, and thus the necessity to improve capture materials to allow scalability and efficiency, faces the challenge of materials development,…
Quantum information science explores the frontier of highly complex quantum states, the "entanglement frontier." This study is motivated by the observation (widely believed but unproven) that classical systems cannot simulate highly…