相关论文: Towards Universal Neural Network Potential for Mat…

We propose a method for integration of features extracted using deep representations of Convolutional Neural Networks (CNNs) each of which is learned using a different image dataset of objects and materials for material recognition. Given a…

The computational discovery and design of zeolites is a crucial part of the chemical industry. Finding highly accurate while computationally feasible protocol for identification of hypothetical zeolites that could be targeted experimentally…

We propose a physics-guided neural network (PGNN) framework for constructing nucleon-nucleon inverse potentials based on inverse scattering theory. The framework integrates the Phase Function Method (PFM) with a two-stage supervised…

Machine learning interatomic potentials (MLIPs) with broad chemical flexibility are important for atomistic simulations of compositionally complex materials such as high-entropy alloys. Here, we study two state-of-the-art MLIP frameworks,…

Topological materials--including insulators (TIs) and semimetals (TSMs)--hold immense promise for quantum technologies, yet their discovery remains constrained by the high computational cost of first-principles calculations and the slow,…

The advancement of machine learning technologies has revolutionized the search and optimization of material properties. These algorithms often rely on theoretical calculations, such as density functional theory (DFT), for data inputs and…

Since the earliest stages of human civilization, advances in technology have been tightly linked to our ability to understand and predict the mechanical behavior of materials. In recent years, this challenge has increasingly been framed…

The potential of neural networks (NN) in engineering is rooted in their capacity to understand intricate patterns and complex systems, leveraging their universal nonlinear approximation capabilities and high expressivity. Meanwhile,…

Machine learning potentials have become an important tool for atomistic simulations in many fields, from chemistry via molecular biology to materials science. Most of the established methods, however, rely on local properties and are thus…

Metal phosphosulfides have emerged as unique multifunctional materials, but they present unique synthesis challenges compared to more established material classes such as oxides and nitrides. As a consequence, experimental development and…

Crystal structures can be predicted from first-principles using ab initio random structure searching AIRSS and density functional theory (DFT). AIRSS provides a method to sample the potential energy landscape and DFT provides a robust and…

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…

The discovery of Metal-Organic Frameworks (MOFs) with application-specific properties remains a central challenge in materials chemistry, owing to the immense size and complexity of their structural design space. Conventional computational…

The development of modern ab initio methods has rapidly increased our understanding of physics, chemistry and materials science. Unfortunately, intensive ab initio calculations are intractable for large and complex systems. On the other…

In this work, we use artificial neural networks (ANNs) to recognize the material composition, sizes of nanoparticles and their concentrations in different media with high accuracy, solely from the absorbance spectrum of a macroscopic…

Neural networks have proven to be extremely powerful tools for modern artificial intelligence applications, but computational and storage complexity remain limiting factors. This paper presents two compatible contributions towards reducing…

Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery,…

Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…

Machine-learning potentials for materials, namely the moment tensor potentials (MTPs), were validated using experimental EXAFS spectra for the first time. The MTPs for four metals (bcc W and Mo, fcc Cu and Ni) were obtained by the active…

The standard approaches to neural network implementation yield powerful function approximation capabilities but are limited in their abilities to learn meta representations and reason probabilistic uncertainties in their predictions.…