相关论文: Transferable and extensible machine learning deriv…

Machine learning in atomistic materials science has grown to become a powerful tool, with most approaches focusing on atomic arrangements, typically decomposed into local atomic environments. This approach, while well-suited for…

While non-parametric models, such as neural networks, are sufficient in the load forecasting, separate estimates of fixed and shiftable loads are beneficial to a wide range of applications such as distribution system operational planning,…

Deep learning models have introduced various intelligent applications to edge devices, such as image classification, speech recognition, and augmented reality. There is an increasing need of training such models on the devices in order to…

Electron density is a fundamental quantity, which can in principle determine all ground state electronic properties of a given system. Although machine learning (ML) models for electron density based on either an atom-centered basis or a…

We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…

The elastic properties of materials derive from their electronic and atomic nature. However, simulating bulk materials fully at these scales is not feasible, so that typically homogenized continuum descriptions are used instead. A seamless…

The integration of machine learning and robotics into thin film deposition is transforming material discovery and optimization. However, challenges remain in achieving a fully autonomous cycle of deposition, characterization, and…

The large time and length scales and, not least, the vast number of particles involved in industrial-scale simulations inflate the computational costs of the Discrete Element Method (DEM) excessively. Coarse grain models can help to lower…

We introduce the first learning-based dense matching algorithm, termed Equirectangular Projection-Oriented Dense Kernelized Feature Matching (EDM), specifically designed for omnidirectional images. Equirectangular projection (ERP) images,…

Machine learning potentials (MLP) allow to perform large-scale molecular dynamics simulations with about the same accuracy as electronic structure calculations provided that the selected model is able to capture the relevant physics of the…

We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…

Dual-energy X-ray Computed Tomography (DECT) constitutes an advanced technology which enables automatic decomposition of materials in clinical images without manual segmentation using the dependency of the X-ray linear attenuation with…

We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…

Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…

The accuracy of the information that can be extracted from electron diffraction patterns is often limited by the presence of optical distortions. Existing distortion characterization techniques typically require knowledge of the reciprocal…

Stochastic microstructure reconstruction has become an indispensable part of computational materials science, but ongoing developments are specific to particular material systems. In this paper, we address this generality problem by…

Machine-learning methods are nowadays of common use in the field of material science. For example, they can aid in optimizing the physicochemical properties of new materials, or help in the characterization of highly complex chemical…

In this study, we present a sophisticated hybrid machine-learning framework that significantly improves the accuracy of predicting hydrogen storage capacities in metal hydrides. This is a critical challenge due to the scarcity of…

Deterministic nanoassembly may enable unique integrated on-chip quantum photonic devices. Such integration requires a careful large-scale selection of nanoscale building blocks such as solid-state single-photon emitters by the means of…

We demonstrate a machine learning approach designed to extract hidden chemistry/physics to facilitate new materials discovery. In particular, we propose a novel method for learning latent knowledge from material structure data in which…