相关论文: Predicting macroscopic properties of amorphous mon…

This paper proposes a parametric-based network architecture for joint channel estimation and data detection in communications systems with hardware impairments. This architecture is composed of a data-augmented layer, a custom soft…

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…

Amphiphilic molecules spontaneously form self-assembled structures of various shapes depending on their molecular structures, the temperature, and other physical conditions. The functionalities of these structures are dictated by their…

A data-driven framework was used to predict the macroscopic mechanical behavior of dense packings of polydisperse granular materials. The Discrete Element Method, DEM, was used to generate 92,378 sphere packings that covered many different…

This paper presents a novel deep learning architecture to classify structured objects in datasets with a large number of visually similar categories. We model sequences of images as linear-chain CRFs, and jointly learn the parameters from…

Amorphous materials are integral part of todays technology, they commonly are performant and versatile in integration. Consequently, future applications increasingly aim to harvest the potential of the amorphous state. Establishing its…

Predicting properties of crystals from their structures is a fundamental yet challenging task in materials science. Unlike molecules, crystal structures exhibit infinite periodic arrangements of atoms, requiring methods capable of capturing…

Disorder, though naturally present in experimental samples and strongly influencing a wide range of material phenomena, remains underexplored in first-principles studies due to the computational cost of sampling the large supercell and…

Rapidly determining structure-property correlations in materials is an important challenge in better understanding fundamental mechanisms and greatly assists in materials design. In microscopy, imaging data provides a direct measurement of…

Contour shape alignment is a fundamental but challenging problem in computer vision, especially when the observations are partial, noisy, and largely misaligned. Recent ConvNet-based architectures that were proposed to align image…

Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…

Accurate prediction of molecular properties in complex chemical systems is crucial for accelerating material discovery and chemical innovation. However, current computational methods often struggle to capture the intricate compositional…

Graph-based neural networks and, specifically, message-passing neural networks (MPNNs) have shown great potential in predicting physical properties of solids. In this work, we train an MPNN to first classify materials through density…

Topologically interlocking architectures can generate tough ceramics with attractive thermo-mechanical properties. This concept can make the material design pathway a challenging task, since modeling the whole design space is neither…

Recently supervised machine learning has been ascending in providing new predictive approaches for chemical, biological and materials sciences applications. In this Perspective we focus on the interplay of machine learning algorithm with…

Material representations that are compatible with machine learning models play a key role in developing models that exhibit high accuracy for property prediction. Atomic orbital interactions are one of the important factors that govern the…

Morphology and dynamics at the meso-scale play crucial roles in the overall macro- or system-scale flow of heterogeneous materials. In a multi-scale framework, closure models upscale unresolved sub-grid (meso-scale) physics and therefore…

Prediction of pair potential given a typical configuration of an interacting classical system is a difficult inverse problem. There exists no exact result that can predict the potential given the structural information. We demonstrate that…

Correlation matrices contain a wide variety of spatio-temporal information about a dynamical system. Predicting correlation matrices from partial time series information of a few nodes characterizes the spatio-temporal dynamics of the…