相关论文: UNATE: UNsupervised ATomic Embedding for crystal s…

Machine learning has revolutionized many fields, including materials science. However, predicting properties of crystalline materials using machine learning faces challenges in input encoding, output versatility, and interpretability. We…

Complex categorical data is often hierarchically coupled with heterogeneous relationships between attributes and attribute values and the couplings between objects. Such value-to-object couplings are heterogeneous with complementary and…

Materials with bespoke properties have long been identified by computational searches, and their experimental realisation is now coming within reach through autonomous laboratories. Scattering experiments are central to verifying the atomic…

Application of artificial intelligence (AI) has been ubiquitous in the growth of research in the areas of basic sciences. Frequent use of machine learning (ML) and deep learning (DL) based methodologies by researchers has resulted in…

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…

Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution…

In this study, a novel idea, Uncertainty Structure Estimation (USE), a lightweight, algorithm-agnostic procedure that emphasizes the often-overlooked role of unlabeled data quality is introduced for Semi-supervised learning (SSL). SSL has…

Ensemble learning aims to improve generalization ability by using multiple base learners. It is well-known that to construct a good ensemble, the base learners should be accurate as well as diverse. In this paper, unlabeled data is…

Crystal property prediction, governed by quantum mechanical principles, is computationally prohibitive to solve exactly for large many-body systems using traditional density functional theory. While machine learning models have emerged as…

Stability for dynamic network embeddings ensures that nodes behaving the same at different times receive the same embedding, allowing comparison of nodes in the network across time. We present attributed unfolded adjacency spectral…

Generative models for crystalline materials often rely on equivariant graph neural networks, which capture geometric structure well but are costly to train and slow to sample. We present Crystalite, a lightweight diffusion Transformer for…

Detecting structures at the particle scale within plastically deformed crystalline materials allows a better understanding of the occurring phenomena. While previous approaches mostly relied on applying hand-chosen criteria on different…

Optical properties in solids, such as refractive index and absorption, hold vast applications ranging from solar panels to sensors, photodetectors, and transparent displays. However, first-principles computation of optical properties from…

Recovering a globally accurate complex physics field from limited sensor is critical to the measurement and control in the aerospace engineering. General reconstruction methods for recovering the field, especially the deep learning with…

Accurate prediction of the properties of crystalline materials is crucial for targeted discovery, and this prediction is increasingly done with data-driven models. However, for many properties of interest, the number of materials for which…

Machine learning (ML) is widely used to explore crystal materials and predict their properties. However, the training is time-consuming for deep-learning models, and the regression process is a black box that is hard to interpret. Also, the…

A large-scale labeled dataset is a key factor for the success of supervised deep learning in computer vision. However, a limited number of annotated data is very common, especially in ophthalmic image analysis, since manual annotation is…

Semi-supervised anomaly detection is a common problem, as often the datasets containing anomalies are partially labeled. We propose a canonical framework: Semi-supervised Pseudo-labeler Anomaly Detection with Ensembling (SPADE) that isn't…

Metamaterials are artificial materials that are designed to meet unseen properties in nature, such as ultra-stiffness and negative materials indices. In mechanical metamaterial design, three key modalities are typically involved, i.e., 3D…

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…