相关论文: Hierarchical Visualization of Materials Space with…

Various machine learning models have been used to predict the properties of polycrystalline materials, but none of them directly consider the physical interactions among neighboring grains despite such microscopic interactions critically…

The ability to generate novel, diverse, and realistic 3D shapes along with associated part semantics and structure is central to many applications requiring high-quality 3D assets or large volumes of realistic training data. A key challenge…

Superpixel-based methodologies have become increasingly popular in computer vision, especially when the computation is too expensive in time or memory to perform with a large number of pixels or features. However, rarely is superpixel…

Many patterns in nature exhibit self-similarity: they can be compactly described via self-referential transformations. Said patterns commonly appear in natural and artificial objects, such as molecules, shorelines, galaxies and even images.…

Prediction and discovery of new materials with desired properties are at the forefront of quantum science and technology research. A major bottleneck in this field is the computational resources and time complexity related to finding new…

Crystal graph neural networks are widely applicable in modeling experimentally synthesized compounds and hypothetical materials with unknown synthesizability. In contrast, structure-agnostic predictive algorithms allow exploring previously…

Hierarchically designed mechanical metamaterials involve nested levels of structural organization, mimicking natural structures (such as bones, wood, and bird feathers) to create advanced functional materials. Compositional hierarchy, a…

Data-driven approaches for material discovery and design have been accelerated by emerging efforts in machine learning. However, general representations of crystals to explore the vast material search space remain limited. We introduce a…

Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate…

Interpreting the mineralogical aspects of rock thin sections is an important task for oil and gas reservoirs evaluation. However, human analysis tend to be subjective and laborious. Technologies like QEMSCAN(R) are designed to automate the…

This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…

Modern E(3)-Equivariant networks may be used to predict rotationally equivariant properties, including tensorial quantities. Three such quantities: the dielectric, piezoelectric, and elasticity tensors, are computationally expensive to…

The constant demand for new functional materials calls for efficient strategies to accelerate the materials design and discovery. In addressing this challenge, machine learning generative models can offer promising opportunities since they…

Material characterization using electron micrographs is a crucial but challenging task with applications in various fields, such as semiconductors, quantum materials, batteries, etc. The challenges in categorizing electron micrographs…

Crystal structure prediction algorithms have become powerful tools for materials discovery in recent years, however, they are usually limited to relatively small systems. The main challenge is that the number of local minima grows…

Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes…

Determining the material category of a surface from an image is a demanding task in perception that is drawing increasing attention. Following the recent remarkable results achieved for image classification and object detection utilising…

The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…

We present a novel method for predicting binary phase diagrams through the automatic construction of a minimal basis set of representative templates. The core assumption is that any materials space can be divided into a small number of…

Photo realism in computer generated imagery is crucially dependent on how well an artist is able to recreate real-world materials in the scene. The workflow for material modeling and editing typically involves manual tweaking of material…