相关论文: Hierarchical Visualization of Materials Space with…

We propose different methods for alternative representation and visual augmentation of sheet music that help users gain an overview of general structure, repeating patterns, and the similarity of segments. To this end, we explored mapping…

Neural reflectance models are capable of reproducing the spatially-varying appearance of many real-world materials at different scales. Unfortunately, existing techniques such as NeuMIP have difficulties handling materials with strong…

Symbolic regression identifies key physical parameters describing materials properties by uncovering correlations as nonlinear analytical expressions. However, the pool of expressions grows rapidly with complexity, compromising its…

Crystal material representation is the foundation of crystal material research. Existing works consider crystal molecules as graph data with different representation methods and leverage the advantages of techniques in graph learning. A…

Humans perceive the 3D world as a set of distinct objects that are characterized by various low-level (geometry, reflectance) and high-level (connectivity, adjacency, symmetry) properties. Recent methods based on convolutional neural…

Accelerating the design of materials with artificial neural network draws more attention due to its magnitude potential. In the past works, some tools of materials information have been developed to promote the industrialize of…

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…

In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. For example, one can alter performance in applications like carbon capture or methane storage by…

Drawing inspiration from the achievements of natural language processing, we adopt self-supervised learning and utilize an equivariant graph neural network to develop a unified platform designed for training generative models capable of…

We introduce a taxonomy of materials for hierarchical recognition from local appearance. Our taxonomy is motivated by vision applications and is arranged according to the physical traits of materials. We contribute a diverse, in-the-wild…

To accelerate the process of materials design, materials science has increasingly used data driven techniques to extract information from collected data. Specially, machine learning (ML) algorithms, which span the ML discipline, have…

Graph convolutional neural networks have been instrumental in machine learning of material properties. When representing tensorial properties, weights and descriptors of a physics-informed network must obey certain transformation rules to…

With the advent of self-driving labs promising to synthesize large numbers of new materials, new automated tools are required for checking potential duplicates in existing structural databases before a material can be claimed as novel. To…

Discovering new solid-state materials requires rapidly exploring the vast space of crystal structures and locating stable regions. Generating stable materials with desired properties and compositions is extremely difficult as we search for…

Polarization in ferroelectric domains arises from atomic-scale structural variations that govern macroscopic functionalities. The interfaces between these domains known as domain walls host distinct physical responses, making their…

Supervised machine learning algorithms, such as graph neural networks (GNN), have successfully predicted material properties. However, the superior performance of GNN usually relies on end-to-end learning on large material datasets, which…

Properties of crystalline materials are closely linked to microstructure arising from the spatial arrangement, orientation, and phase of nanocrystals. Rapid characterization of crystalline microstructure can accelerate the identification of…

Combining density functional theory simulations and active learning of neural networks, we explore formation energies of oxygen vacancy layers, lattice parameters, and their correlations in infinite-layer versus perovskite oxides across the…

Understanding material composition-structure-function relationships is of critical importance for the design and discovery of novel functional materials. While most such studies focus on individual materials, we conducted a global mapping…

As in many other fields, the rapid rise of generative artificial intelligence is reshaping materials discovery by offering new ways to propose crystal structures and, in some cases, even predict desired properties. This review provides a…