相关论文: Revealing Local Structures through Machine-Learnin…

There is growing interest in using machine learning (ML) methods for structural metamodeling due to the substantial computational cost of traditional simulations. Purely data-driven strategies often face limitations in model robustness,…

Determining atomic structure from spectroscopic data is central to materials science but remains restricted to a limited set of techniques and material classes, largely due to the computational cost and complexity of structural refinement.…

We present a scalable machine learning (ML) framework for predicting intensive properties and particularly classifying phases of many-body systems. Scalability and transferability are central to the unprecedented computational efficiency of…

Using methods borrowed from machine learning we detect in a fully algorithmic way long range effects on local physical properties in a simple covalent system of carbon atoms. The fact that these long range effects exist for many…

Electron and scanning probe microscopy produce vast amounts of data in the form of images or hyperspectral data, such as EELS or 4D STEM, that contain information on a wide range of structural, physical, and chemical properties of…

The local structure in high temperature superconductors is nowadays considered a key point for understanding superconductivity mechanism. MgB2 has a well-known simple structure; but its local structure remains quite unexplored. This is due…

Applying machine learning to sensitive time-series data is often bottlenecked by the iteration loop: Performance depends strongly on preprocessing and architecture, yet training often has to run on-premise under strict data-local…

Atmospheric nitrogen oxides (NOx) primarily from fuel combustion have recognized acute and chronic health and environmental effects. Machine learning (ML) methods have significantly enhanced our capacity to predict NOx concentrations at…

The emergent behavior of quantum materials is governed by their electronic structure, which can be experimentally probed by photoemission spectroscopy techniques that generate a four-dimensional dataset of energy and momentum. However, the…

X-ray absorption spectroscopy at the L-edge probes transitions of 2p-electrons into unoccupied d-states. Applied to transition metal atoms, this experimental technique can provide valuable information about the electronic structure of…

Machine learning (ML) based interatomic potentials are emerging tools for materials simulations but require a trade-off between accuracy and speed. Here we show how one can use one ML potential model to train another: we use an existing,…

We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…

The use of machine learning (ML) in chemical physics has enabled the construction of interatomic potentials having the accuracy of ab initio methods and a computational cost comparable to that of classical force fields. Training an ML model…

The most successful and popular machine learning models of atomic-scale properties derive their transferability from a locality ansatz. The properties of a large molecule or a bulk material are written as a sum over contributions that…

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…

Modeling high-dimensional, nonlinear dynamic structural systems under natural hazards presents formidable computational challenges, especially when simultaneously accounting for uncertainties in external loads and structural parameters.…

Constructing efficient and diverse datasets is essential for the development of accurate machine learning potentials (MLPs) in atomistic simulations. However, existing approaches often suffer from data redundancy and high computational…

Is there a way for a designer to evaluate the performance of a given hood frame geometry without spending significant time on simulation setup? This paper seeks to address this challenge by developing a multimodal machine-learning (MMML)…

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…

Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…