Related papers: Quantum Resources Required for Binding Affinity Ca…
We address quantum critical systems as a resource in quantum estimation and derive the ultimate quantum limits to the precision of any estimator of the coupling parameters. In particular, if L denotes the size of a system and \lambda is the…
Quantum computing has garnered significant attention in recent years from both academia and industry due to its potential to achieve a "quantum advantage" over classical computers. The advent of quantum computing introduces new challenges…
Accurate treatment of amide resonance is important in electronic structure calculation of protein, for Resonance-Assisted Hydrogen Bonding in the hydrogen bonded chains of backbone amides of protein secondary structures such as beta sheets…
We design an adiabatic quantum algorithm for the counting problem, i.e., approximating the proportion, $\alpha$, of the marked items in a given database. As the quantum system undergoes a designed cyclic adiabatic evolution, it acquires a…
Quantum computing for machine learning attracts increasing attention and recent technological developments suggest that especially adiabatic quantum computing may soon be of practical interest. In this paper, we therefore consider this…
Quantum correlations are central to the foundations of quantum physics and form the basis of quantum technologies. Here, our goal is to connect quantum correlations and computation: using quantum correlations as a resource for computation -…
Developing reliable interatomic potential models with quantified predictive accuracy is crucial for atomistic simulations. Commonly used potentials, such as those constructed through the embedded atom method (EAM), are derived from…
Exact calculation of electronic properties of molecules is a fundamental step for intelligent and rational compounds and materials design. The intrinsically graph-like and non-vectorial nature of molecular data generates a unique and…
For effective treatment of Alzheimer disease (AD), it is important to identify subjects who are most likely to exhibit rapid cognitive decline. Herein, we developed a novel framework based on a deep convolutional neural network which can…
Adiabatic quantum computers can solve difficult optimization problems (e.g., the quadratic unconstrained binary optimization problem), and they seem well suited to train machine learning models. In this paper, we describe an adiabatic…
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…
Increasingly sophisticated quantum computers motivate the exploration of their abilities in certifying genuine quantum phenomena. Here, we demonstrate the power of state-of-the-art IBM quantum computers in correlation experiments inspired…
We report the realization of a nuclear magnetic resonance computer with three quantum bits that simulates an adiabatic quantum optimization algorithm. Adiabatic quantum algorithms offer new insight into how quantum resources can be used to…
In this paper, we use open-source tools to perform quantum resource estimation to assess the requirements for industry-relevant quantum computation. Our analysis uses the problem of industrial shift scheduling in manufacturing and the…
Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of strongly-correlated molecular systems or extended materials.…
A Monte Carlo method is given to compute the binding affinity of a ligand to a protein. The method involves extending configuration space by a discrete variable indicating whether the ligand is bound to the protein and a special Monte Carlo…
Binding affinity optimization is crucial in early-stage drug discovery. While numerous machine learning methods exist for predicting ligand potency, their comparative efficacy remains unclear. This study evaluates the performance of…
Nuclear physics, whose underling theory is described by quantum gauge field coupled with matter, is fundamentally important and yet is formidably challenge for simulation with classical computers. Quantum computing provides a perhaps…
Alzheimer's disease (AD) is a devastating neurodegenerative disorder with no cure and limited treatment solutions that are unable to target any of the suspected causes. Increasing evidence suggests that one of the causes of…
The major histocompatibility complex (MHC) molecules, which bind peptides for presentation on the cell surface, play an important role in cell-mediated immunity. In light of developing databases and technologies over the years, significant…