In parallel to the development of quantum devices, efficient simulation tools are needed in order to design and benchmark quantum algorithms and applications before deployment on quantum hardware.

Quantum Physics High Energy Physics - Phenomenology Computational Physics

We present the enhanced feature quantum autoencoder, or EF-QAE, a variational quantum algorithm capable of compressing quantum states of different models with higher fidelity.

Quantum Physics Statistical Mechanics High Energy Physics - Theory

By machine learning on a large computed database of 361 small $\Sigma$ ($\Sigma < 10$) GBs of more than 50 metals, we develop a model that can predict the grain boundary energies to within a mean absolute error of 0. 13 J m$^{-2}$.

Materials Science Computational Physics

Here we present $\texttt{mlcolvar}$, a Python library that simplifies the construction of these variables and their use in the context of enhanced sampling through a contributed interface to the PLUMED software.

Computational Physics

Here, we report the quantitative analysis of structural dynamics in time and space from molecular dynamics simulations of perovskite crystals.

Materials Science

Our results indicate that CS-VQE combined with measurement reduction is a promising approach to allow feasible eigenvalue computations on noisy intermediate-scale quantum devices.

Quantum Physics

The characterization of dynamical processes in living systems provides important clues for their mechanistic interpretation and link to biological functions.

Data Analysis, Statistics and Probability Image and Video Processing Biological Physics Quantitative Methods

Classical force fields (FF) based on machine learning (ML) methods show great potential for large scale simulations of materials.

Materials Science

Neural operators can learn nonlinear mappings between function spaces and offer a new simulation paradigm for real-time prediction of complex dynamics for realistic diverse applications as well as for system identification in science and engineering.

Computational Physics

The quantum approximate optimization algorithm (QAOA) is widely seen as a possible usage of noisy intermediate-scale quantum (NISQ) devices.

Quantum Physics