Related papers: qNEP: A highly efficient neuroevolution potential …

We develop a high-dimensional neural network potential (NNP) to describe the structural and energetic properties of borophene deposited on silver. This NNP has the accuracy of DFT calculations while achieving computational speedups of…

We demonstrate the feasibility of framing a classically learned deep neural network as an energy based model that can be processed on a one-step quantum annealer in order to exploit fast sampling times. We propose approaches to overcome two…

Atomic partial charges are crucial parameters for Molecular Dynamics (MD) simulations, molecular mechanics calculations, and virtual screening, as they determine the electrostatic contributions to interaction energies. Current methods for…

Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom…

A ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local atom-centred contributions. However, in many systems…

The growing computational demands of classical neural networks have intensified the search for energy-efficient and powerful computational alternatives. Quantum neural networks (QNNs) implemented on integrated photonic platforms offer a…

In this study, a novel quantum-inspired Bayesian probability (QIBP) algorithm, informed by quantum dynamics, is proposed to improve the predictions of nuclear mass from theoretical models. Within the QIBP framework, residuals between the…

Neural networks (NNs) often assign high confidence to their predictions, even for points far out-of-distribution, making uncertainty quantification (UQ) a challenge. When they are employed to model interatomic potentials in materials…

Neuroevolution is a powerful method of applying an evolutionary algorithm to refine the performance of artificial neural networks through natural selection; however, the fitness evaluation of these networks can be time-consuming and…

Knowing whether a Quantum Machine Learning model would perform well on a given dataset before training it can help to save critical resources. However, gathering a priori information about model performance (e.g., training speed, critical…

In the past two decades, machine learning potentials (MLP) have reached a level of maturity that now enables applications to large-scale atomistic simulations of a wide range of systems in chemistry, physics and materials science. Different…

Solid-state electrolytes are essential in the development of all-solid-state batteries. While density functional theory (DFT)-based nudged elastic band (NEB) and ab initio molecular dynamics (AIMD) methods provide fundamental insights on…

Electrolyte design plays an important role in the development of lithium-ion batteries and sodium-ion batteries. Battery electrolytes feature a large design space composed of different solvents, additives, and salts, which is difficult to…

Large-scale atomistic computer simulations of materials heavily rely on interatomic potentials predicting the potential energy and Newtonian forces on atoms. Traditional interatomic potentials are based on physical intuition but contain few…

Automated design methods for convolutional neural networks (CNNs) have recently been developed in order to increase the design productivity. We propose a neuroevolution method capable of evolving and optimizing CNNs with respect to the…

Universal machine-learning interatomic potentials (uMLIPs) enable reactive molecular simulations with near-DFT accuracy, yet applying them efficiently to large, realistic condensed-phase systems remains computationally demanding. Here we…

Machine learning has been applied on a wide variety of models, from classical statistical mechanics to quantum strongly correlated systems for the identification of phase transitions. The recently proposed quantum convolutional neural…

Recent progress in Graph Neural Networks (GNNs) for modeling atomic simulations has the potential to revolutionize catalyst discovery, which is a key step in making progress towards the energy breakthroughs needed to combat climate change.…

Previous acoustic transfer methods rely on extensive precomputation and storage of data to enable real-time interaction and auditory feedback. However, these methods struggle with complex scenes, especially when dynamic changes in object…

Quantum machine learning (QML) is promising for potential speedups and improvements in conventional machine learning (ML) tasks (e.g., classification/regression). The search for ideal QML models is an active research field. This includes…