相关论文: Physically informed machine-learning algorithms fo…

Combinatorial and guided screening of materials space with density-functional theory and related approaches has provided a wealth of hypothetical inorganic materials, which are increasingly tabulated in open databases. The OPTIMADE API is a…

Two-dimensional (2D) materials provide extraordinary opportunities for exploring phenomena arising in atomically thin crystals. Beginning with the first isolation of graphene, mechanical exfoliation has been a key to provide high-quality 2D…

Remarkable optical and electrical properties of two-dimensional (2D) materials, such as graphene and transition-metal dichalcogenide (TMDC) monolayers, offer vast technological potential for novel and improved optoelectronic nanodevices,…

The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either…

Many-body physics of electron-electron correlations plays a central role in condensed mater physics, it governs a wide range of phenomena, stretching from superconductivity to magnetism, and is behind numerous technological applications. To…

We develop and test new machine learning strategies for accelerating molecular crystal structure ranking and crystal property prediction using tools from geometric deep learning on molecular graphs. Leveraging developments in graph-based…

Deposition of clean and defect-free atomically thin two-dimensional crystalline flakes on surfaces by mechanical exfoliation of layered bulk materials has proven to be a powerful technique, but it requires a fast, reliable and…

The study of the nanomechanics of graphene $-$ and other 2D materials $-$ has led to the discovery of exciting new properties in 2D crystals, such as their remarkable in-plane stiffness and out of plane flexibility, as well as their unique…

Graphene is one of the most researched two dimensional (2D) material due to its unique combination of mechanical, thermal and electrical properties. Special 2D structure of graphene enables it to exhibit a wide range of peculiar material…

In this study, we employ Graph Neural Networks (GNNs) to accelerate the discovery of novel 2D magnetic materials which have transformative potential in spintronics applications. Using data from the Materials Project database and the…

Machine learning models and applications in materials design and discovery typically involve the use of feature representations or "descriptors" followed by a learning algorithm that maps them to a user-desired property of interest. Most…

The success of machine learning (ML) in materials property prediction depends heavily on how the materials are represented for learning. Two dominant families of material descriptors exist, one that encodes crystal structure in the…

Fluid ferroelectrics, a recently discovered class of liquid crystals that exhibit switchable, long-range polar order, offer opportunities in ultrafast electro-optic technologies, responsive soft matter, and next-generation energy materials.…

Materials discovery, especially for applications that require extreme operating conditions, requires extensive testing that naturally limits the ability to inquire the wealth of possible compositions. Machine Learning (ML) has nowadays a…

Machine learning and optimization algorithms have been widely applied in the design and optimization for photonic devices. In this article, we briefly review recent progress of this field of research and show some data-driven applications…

It is difficult to quantify structure-property relationships and to identify structural features of complex materials. The characterization of amorphous materials is especially challenging because their lack of long-range order makes it…

Predicting material properties base on micro structure of materials has long been a challenging problem. Recently many deep learning methods have been developed for material property prediction. In this study, we propose a crystal…

Two dimensional (2D) layered materials have recently gained renewed interest due to their exotic electronic properties along with high specific surface area. The prospects of exploiting these properties in sensing, catalysis, energy…

Machine learning algorithms have been available since the 1990s, but it is much more recently that they have come into use also in the physical sciences. While these algorithms have already proven to be useful in uncovering new properties…

Materials characterization remains a labor-intensive process, with a large amount of expert time required to post-process and analyze micrographs. As a result, machine learning has become an essential tool in materials science, including…