相关论文: Pair distribution function analysis for oxide defe…

A classification technique incorporating a novel feature derivation method is proposed for predicting failure of a system or device with multivariate time series sensor data. We treat the multivariate time series sensor data as images for…

Defects are ubiquitous in solids and strongly influence materials' mechanical and functional properties. However, non-destructive characterization and quantification of defects, especially when multiple types coexist, remain a long-standing…

In the field of transmission electron microscopy, data interpretation often lags behind acquisition methods, as image processing methods often have to be manually tailored to individual datasets. Machine learning offers a promising approach…

Out-of-distribution (OoD) detection for data-based programs is a goal of paramount importance. Common approaches in the literature tend to train detectors requiring inside-of-distribution (in-distribution, or IoD) and OoD validation…

The defect morphology is an essential aspect of the evolution of crystals' microstructure and its response to stress. Existing methods either only report defect concentration or characterize only some of the defect morphologies. The need…

Machine learning has revolutionized materials discovery, but data scarcity remains a critical bottleneck for complex functional properties. As emerging systems, two-dimensional (2D) materials possess limited overall data volumes. Evaluating…

Successful deep neural networks discover salient features of data. We show when and why they fail to learn out-of-distribution (OOD)-relevant representations from an in-distribution (ID) training window. This requires decoupling feature…

This paper introduces a novel method leveraging bi-encoder-based detectors along with a comprehensive study comparing different out-of-distribution (OOD) detection methods in NLP using different feature extractors. The feature extraction…

The task of out-of-distribution (OOD) detection is crucial for deploying machine learning models in real-world settings. In this paper, we observe that the singular value distributions of the in-distribution (ID) and OOD features are quite…

Most deep-learning-based image classification methods assume that all samples are generated under an independent and identically distributed (IID) setting. However, out-of-distribution (OOD) generalization is more common in practice, which…

Point defects critically influence the properties of materials and devices, yet density functional theory (DFT) remains computationally demanding for defect supercell calculations. Machine learning interatomic potentials (MLIPs) offer high…

We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) using a recently proposed hybrid density-functional method in which the fraction of…

In context of the universal presence of defects in additively manufactured (AM) metals, efficient computational tools are required to rapidly screen AM microstructures for mechanical integrity. To this end, a deep learning approach is used…

Accurate grain orientation mapping is essential for understanding and optimizing the performance of polycrystalline materials, particularly in energy-related applications. Lithium nickel oxide (LiNiO$_{2}$) is a promising cathode material…

Deep learning has been demonstrated with tremendous success in recent years. Despite so, its performance in practice often degenerates drastically when encountering out-of-distribution (OoD) data, i.e. training and test data are sampled…

Out-of-distribution (OOD) detection aims to discern outliers from the intended data distribution, which is crucial to maintaining high reliability and a good user experience. Most recent studies in OOD detection utilize the information from…

Despite machine learning models' success in Natural Language Processing (NLP) tasks, predictions from these models frequently fail on out-of-distribution (OOD) samples. Prior works have focused on developing state-of-the-art methods for…

Motivation: Deep learning models deployed for use on medical tasks can be equipped with Out-of-Distribution Detection (OoDD) methods in order to avoid erroneous predictions. However it is unclear which OoDD method should be used in…

In the era of AI-driven science and engineering, we often want to design discrete objects in silico according to user-specified properties. For example, we may wish to design a protein to bind its target, arrange components within a circuit…

Bayesian neural networks and deep ensemble methods have been proposed for uncertainty quantification; however, they are computationally intensive and require large storage. By utilizing a single deterministic model, we can solve the above…