相关论文: High-throughput calculations combining machine lea…

A computationally efficient and accurate machine-learned (ML) interatomic potential is developed for Ti$_{n+1}$C$_n$ MXenes. With a diverse set of structures computed with density functional theory, the trained ML potential demonstrates…

We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the…

Machine learning (ML) enables the development of interatomic potentials that promise the accuracy of first principles methods while retaining the low cost and parallel efficiency of empirical potentials. While ML potentials traditionally…

Machine learning (ML) provides access to fast and accurate quantum chemistry (QC) calculations for various properties of interest such as excitation energies. It is often the case that high accuracy in prediction using an ML model, demands…

The effect of Mg content on the natural ageing of Al-Cu-Li-(Mg) alloys has been investigated on a compositionally graded material made by linear friction welding, allowing to probe Mg contents between 0 and 0.4 at.%. High throughput…

Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…

The conversion of $\mathrm{CO_2}$ to value-added compounds is an important part of the effort to store and reuse atmospheric $\mathrm{CO_2}$ emissions. Here we focus on $\mathrm{CO_2}$ hydrogenation over so-called inverse catalysts:…

Magnesium (Mg) alloys have emerged as promising materials due to their low density and high strength-to-weight ratio, offering a wide range of applications across multiple industries. Nevertheless, the inherent brittleness of Mg alloys…

Recently, there has been a growing interest in applying machine learning methods to problems in engineering mechanics. In particular, there has been significant interest in applying deep learning techniques to predicting the mechanical…

Designing alloys for additive manufacturing (AM) presents significant opportunities. Still, the chemical composition and processing conditions required for printability (ie., their suitability for fabrication via AM) are challenging to…

Extracting scientific results from high-energy collider data involves the comparison of data collected from the experiments with synthetic data produced from computationally-intensive simulations. Comparisons of experimental data and…

Machine learning (ML) has become an integral component of high energy physics data analyses and is likely to continue to grow in prevalence. Physicists are incorporating ML into many aspects of analysis, from using boosted decision trees to…

Combining material informatics and high-throughput electronic structure calculations offers the possibility of a rapid characterization of complex magnetic materials. Here we demonstrate that datasets of electronic properties calculated at…

Carbon nitride research has reached a promising point in today's research endeavours with diverse applications including photocatalysis, energy storage, and sensing due to their unique electronic and structural properties. Recent advances…

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.…

We demonstrate high prediction accuracy of three important properties that determine the initial geometry of the heavy-ion collision (HIC) experiments by using supervised Machine Learning (ML) methods. These properties are the impact…

Over the last years, machine learning tools have been successfully applied to a wealth of problems in high-energy physics. A typical example is the classification of physics objects. Supervised machine learning methods allow for significant…

Magnesium and its alloys are ideal for biodegradable implants due to their biocompatibility and their low-stress shielding. However, they can corrode too rapidly in the biological environment. The objective of this research was to develop…

Atomistic simulations of multi-component systems require accurate descriptions of interatomic interactions to resolve details in the energy of competing phases. A particularly challenging case are topologically close-packed (TCP) phases…

We present a machine learning (ML) framework that predicts $G_0W_0$ quasiparticle energies across molecular dynamics (MD) trajectories with high accuracy and efficiency. Using only DFT-derived mean-field eigenvalues and exchange-correlation…