相关论文: Universal Machine Learning Interatomic Potentials …

Nanomechanics, nanoacoustics, and nanophononics refer to the engineering of acoustic phonons and elastic waves at the nanoscale and their interactions with other excitations such as magnons, electrons, and photons. This engineering enables…

Recent advancements in machine learning have showcased its potential to significantly accelerate the discovery of new materials. Central to this progress is the development of rapidly computable property predictors, enabling the…

Machine learning techniques have proved useful for classifying and analyzing audio content. However, recent methods typically rely on abstract and high-dimensional representations that are difficult to interpret. Inspired by…

Developing machine learning-based interatomic potentials from ab-initio electronic structure methods remains a challenging task for computational chemistry and materials science. This work studies the capability of transfer learning, in…

Point defects in solid-state materials are now routinely simulated using large supercell structures, requiring efficient quantum mechanical solutions. Data-driven and machine learning (ML) models trained on computational data can enable…

Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…

Ultrasound (US) has emerged as a promising modality for Human-Machine Interfaces (HMIs), with recent research efforts exploring its potential for Hand Pose Estimation (HPE). A reliable solution to this problem could introduce interfaces…

Machine learning (ML) approaches enable large-scale atomistic simulations with near-quantum-mechanical accuracy. With the growing availability of these methods there arises a need for careful validation, particularly for physically agnostic…

Machine learning algorithms have recently emerged as a tool to generate force fields which display accuracies approaching the ones of the ab-initio calculations they are trained on, but are much faster to compute. The enhanced computational…

The application of machine learning in materials presents a unique challenge of dealing with scarce and varied materials data - both experimental and theoretical. Nevertheless, several state-of-the-art machine learning models for materials…

In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…

Mitigating the energy requirements of artificial intelligence requires novel physical substrates for computation. Phononic metamaterials have a vanishingly low power dissipation and hence are a prime candidate for green, always-on…

Earlier implementations to simulate coherent wave propagation in one-dimensional potentials using acoustic phonons with gigahertz-terahertz frequencies were based on coupled nanoacoustic resonators. Here, we generalize the concept of…

Applications of machine learning tools to problems of physical interest are often criticized for producing sensitivity at the expense of transparency. To address this concern, we explore a data planing procedure for identifying combinations…

Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…

Cuprates are promising candidates for study in developing higher temperature superconductors. A thorough understanding of a material's phonon modes enables further investigation of its emergent properties, however, no complete reference of…

Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…

Simulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynamical observables that can be compared to experiments. At the…

Machine learning interatomic potentials (MLIPs) have revolutionized computational materials science by bridging the gap between quantum mechanical accuracy and classical simulation efficiency, enabling unprecedented exploration of materials…

The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…