Related papers: Atomistic Machine Learning with Irreducible Cartes…

Large-scale atomistic simulations rely on interatomic potentials providing an efficient representation of atomic energies and forces. Modern machine-learning (ML) potentials provide the most precise representation compared to electronic…

Large language models (LLMs) such as generative pretrained transformers (GPTs) have shown potential for various commercial applications, but their applicability for materials design remains underexplored. In this article, we introduce…

Quantum machine learning, as an extension of classical machine learning that harnesses quantum mechanics, facilitates effiient learning from data encoded in quantum states. Training a quantum neural network typically demands a substantial…

Disordered elemental semiconductors, most notably a-C and a-Si, are ubiquitous in a myriad of different applications. These exploit their unique mechanical and electronic properties. In the past couple of decades, density functional theory…

Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…

Machine-learning (ML) force fields enable large-scale simulations with near-first-principles accuracy at substantially reduced computational cost. Recent work has extended ML force-field approaches to adiabatic dynamical simulations of…

Materials with bespoke properties have long been identified by computational searches, and their experimental realisation is now coming within reach through autonomous laboratories. Scattering experiments are central to verifying the atomic…

We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML) framework leveraging Gaussian processes (GP) to fuse atomistic computational model predictions across multiple levels of fidelity. Through the…

Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at much lower computational cost. Yet, developing reliable MLIPs…

Despite significant efforts, the realization of the hybrid quantum-classical algorithms has predominantly been confined to proof-of-principles, mainly due to the hardware noise. With fault-tolerant implementation being a long-term goal,…

Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution…

Machine learning techniques paired with the availability of massive datasets dramatically enhance our ability to explore the chemical compound space by providing fast and accurate predictions of molecular properties. However, learning on…

We explore the application of computer vision and machine learning (ML) techniques to predict material properties (e.g. compressive strength) based on SEM images. We show that it's possible to train ML models to predict materials…

Understanding the mechanical properties of solid-state materials at the atomic scale is crucial for developing novel materials. For example, amorphous LiSi alloys are attractive anode materials for solid-state Li-ion batteries but face…

Machine learning (ML) accelerates the exploration of material properties and their links to the structure of the underlying molecules. In previous work [J. Shi, M. J. Quevillon, P. H. A. Valen\c{c}a, and J. K. Whitmer, \textit{ACS Appl.…

Using artificial neural-network machine learning (ANN-ML) to generate interatomic potentials has been demonstrated to be a promising approach to address the long-standing challenge of accuracy versus efficiency in molecular dynamics (MD)…

Machine learning is a promising application of quantum computing, but challenges remain as near-term devices will have a limited number of physical qubits and high error rates. Motivated by the usefulness of tensor networks for machine…

We present a novel interpretable machine learning model to accurately predict complex rippling deformations of Multi-Walled Carbon Nanotubes(MWCNTs) made of millions of atoms. Atomistic-physics-based models are accurate but computationally…

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…

Quantum-accurate computer simulations play a central role in understanding phase-change materials (PCMs) for advanced memory technologies. However, direct quantum-mechanical simulations are necessarily limited to simplified models,…