相关论文: Computational toolkit for predicting thickness of …

The revolution in materials in the past century was built on a knowledge of the atomic arrangements and the structure-property relationship. The sine qua non for obtaining quantitative structural information is single crystal…

In this current technological world, the application of machine learning is becoming ubiquitous. Incorporating machine learning algorithms on extremely low-power and inexpensive embedded devices at the edge level is now possible due to the…

Predicting mechanical properties in metal additive manufacturing (MAM) is essential for ensuring the performance and reliability of printed parts, as well as their suitability for specific applications. However, conducting experiments to…

A supervised machine learning (ML) based computational methodology for the design of particulate multifunctional composite materials with desired thermal conductivity (TC) is presented. The design variables are physical descriptors of the…

Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…

The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of…

In this paper, we introduce a novel artificial neural network (ANN) based scheme to estimate the thickness of thin films deposited on a given substrate. Here we consider the visible interference pattern between a plane wave and a diverging…

Graph deep learning models, which incorporate a natural inductive bias for a collection of atoms, are of immense interest in materials science and chemistry. Here, we introduce the Materials Graph Library (MatGL), an open-source graph deep…

The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…

The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…

By combining metal nodes with organic linkers we can potentially synthesize millions of possible metal organic frameworks (MOFs). At present, we have libraries of over ten thousand synthesized materials and millions of in-silico predicted…

Accurate 3D reconstruction of objects with reflective, transparent, or low-texture surfaces still remains notoriously challenging. Such materials often violate key assumptions in multi-view reconstruction pipelines, such as photometric…

Machine Learning (ML) driven discovery of novel and efficient thermoelectric (TE) materials warrants experimental TE datasets of high volume, diversity, and quality. While the largest publicly available dataset, Starrydata2, has a high data…

The exotic properties of two-dimensional (2D) materials and 2D heterostructures, built by forming heterogeneous multi-layered stacks, have been widely explored across a number of subject matters following the goal to invent, design, and…

2D materials offer an ideal platform to study the strain fields induced by individual atomic defects, yet challenges associated with radiation damage have so-far limited electron microscopy methods to probe these atomic-scale strain fields.…

The understanding of the material properties of the layered transition metal dichalcogenides (TMDs) is critical for their applications in structural composites. The data-driven machine learning (ML) based approaches are being developed in…

Deep learning (DL) is one of the fastest growing topics in materials data science, with rapidly emerging applications spanning atomistic, image-based, spectral, and textual data modalities. DL allows analysis of unstructured data and…

Microstructural heterogeneity affects the macro-scale behavior of materials. Conversely, load distribution at the macro-scale changes the microstructural response. These up-scaling and down-scaling relations are often modeled using…

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…

Two-dimensional electronic spectroscopy (2DES) has enabled significant discoveries in both biological and synthetic energy-transducing systems. Although deriving chemical information from 2DES is a complex task, machine learning (ML) offers…