相关论文: Out-of-distribution materials property prediction …

In real-world material research, machine learning (ML) models are usually expected to predict and discover novel exceptional materials that deviate from the known materials. It is thus a pressing question to provide an objective evaluation…

Machine Learning (ML) techniques have found applications in estimating chemical kinetic properties. With the accumulated drug molecules identified through "AI4drug discovery", the next imperative lies in AI-driven design for high-throughput…

Out-of-distribution (OOD) detection aims to detect testing samples far away from the in-distribution (ID) training data, which is crucial for the safe deployment of machine learning models in the real world. Distance-based OOD detection…

Out-of-distribution (OOD) detection is crucial for the reliable deployment of machine learning models in real-world scenarios, enabling the identification of unknown samples or objects. A prominent approach to enhance OOD detection…

There is an increasing need to determine whether inputs are out-of-distribution (\emph{OOD}) for safely deploying machine learning models in the open world scenario. Typical neural classifiers are based on the closed world assumption, where…

Recent years have witnessed significant progress in the development of machine learning models across a wide range of fields, fueled by increased computational resources, large-scale datasets, and the rise of deep learning architectures.…

Data-driven molecular discovery leverages artificial intelligence/machine learning (AI/ML) and generative modeling to filter and design novel molecules. Discovering novel molecules requires accurate out-of-distribution (OOD) predictions,…

Modern manufacturing relies heavily on fusion welding processes, including gas metal arc welding (GMAW). Despite significant advances in machine learning-based quality prediction, current models exhibit critical limitations when confronted…

Discovery of high-performance materials and molecules requires identifying extremes with property values that fall outside the known distribution. Therefore, the ability to extrapolate to out-of-distribution (OOD) property values is…

We present a principled approach for detecting out-of-distribution (OOD) and adversarial samples in deep neural networks. Our approach consists in modeling the outputs of the various layers (deep features) with parametric probability…

Existing out-of-distribution (OOD) detection methods are typically benchmarked on training sets with balanced class distributions. However, in real-world applications, it is common for the training sets to have long-tailed distributions. In…

Materials property prediction models are usually evaluated using random splitting of datasets into training and test datasets, which not only leads to over-estimated performance due to inherent redundancy, typically existent in material…

A fundamental challenge in physics-informed machine learning (PIML) is the design of robust PIML methods for out-of-distribution (OOD) forecasting tasks. These OOD tasks require learning-to-learn from observations of the same (ODE)…

Out-of-distribution (OOD) detection, which aims to distinguish unknown classes from known classes, has received increasing attention recently. A main challenge within is the unavailable of samples from the unknown classes in the training…

In this paper, we present a novel approach that combines deep metric learning and synthetic data generation using diffusion models for out-of-distribution (OOD) detection. One popular approach for OOD detection is outlier exposure, where…

Out-of-distribution (OOD) detection is crucial to modern deep learning applications by identifying and alerting about the OOD samples that should not be tested or used for making predictions. Current OOD detection methods have made…

Despite multiple efforts made towards robust machine learning (ML) models, their vulnerability to adversarial examples remains a challenging problem that calls for rethinking the defense strategy. In this paper, we take a step back and…

Out-of-distribution (OOD) detection discerns OOD data where the predictor cannot make valid predictions as in-distribution (ID) data, thereby increasing the reliability of open-world classification. However, it is typically hard to collect…

With the availability of large pre-trained models, a modern workflow for building real-world machine learning solutions is to fine-tune such models on a downstream task with a relatively small domain-specific dataset. In such applications,…

Detecting and rejecting unknown out-of-distribution (OOD) samples is critical for deployed neural networks to void unreliable predictions. In real-world scenarios, however, the efficacy of existing OOD detection methods is often impeded by…