相关论文: Benchmarking GNNs for OOD Materials Property Predi…

Background. Commonly, Deep Neural Networks (DNNs) generalize well on samples drawn from a distribution similar to that of the training set. However, DNNs' predictions are brittle and unreliable when the test samples are drawn from a…

The success of machine learning (ML) in materials property prediction depends heavily on how the materials are represented for learning. Two dominant families of material descriptors exist, one that encodes crystal structure in the…

Deep learning has been shown to be highly effective for automatic modulation classification (AMC), which is a pivotal technology for next-generation cognitive communications. Yet, existing deep learning methods for AMC often lack robust…

Deep neural networks (DNNs) often exhibit overconfidence when encountering out-of-distribution (OOD) samples, posing significant challenges for deployment. Since DNNs are trained on in-distribution (ID) datasets, the information flow of ID…

Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descriptors have been combined with ML algorithms to achieve good…

Real-world machine learning applications often face simultaneous covariate and semantic shifts, challenging traditional domain generalization and out-of-distribution (OOD) detection methods. We introduce Meta-learned Across Domain…

Out-of-distribution (OOD) detection is vital to safety-critical machine learning applications and has thus been extensively studied, with a plethora of methods developed in the literature. However, the field currently lacks a unified,…

Out-of-distribution (OOD) detection is important for deploying machine learning models in the real world, where test data from shifted distributions can naturally arise. While a plethora of algorithmic approaches have recently emerged for…

Graph Neural Network (GNN) has demonstrated extraordinary performance in classifying graph properties. However, due to the selection bias of training and testing data (e.g., training on small graphs and testing on large graphs, or training…

Uncertainty Quantification (UQ) is crucial for ensuring the reliability of automated image segmentations in safety-critical domains like biomedical image analysis or autonomous driving. In segmentation, UQ generates pixel-wise uncertainty…

Safe deployment of graph neural networks (GNNs) under distribution shift requires models to provide accurate confidence indicators (CI). However, while it is well-known in computer vision that CI quality diminishes under distribution shift,…

Deep neural networks (DNNs), especially convolutional neural networks, have achieved superior performance on image classification tasks. However, such performance is only guaranteed if the input to a trained model is similar to the training…

We present an approach to quantifying both aleatoric and epistemic uncertainty for deep neural networks in image classification, based on generative adversarial networks (GANs). While most works in the literature that use GANs to generate…

Enabling object detectors to recognize out-of-distribution (OOD) objects is vital for building reliable systems. A primary obstacle stems from the fact that models frequently do not receive supervisory signals from unfamiliar data, leading…

Neural networks (NNs) are currently changing the computational paradigm on how to combine data with mathematical laws in physics and engineering in a profound way, tackling challenging inverse and ill-posed problems not solvable with…

We consider the problem of modeling heterogeneous materials where micro-scale dynamics and interactions affect global behavior. In the presence of heterogeneities in material microstructure it is often impractical, if not impossible, to…

Image classification with neural networks (NNs) is widely used in industrial processes, situations where the model likely encounters unknown objects during deployment, i.e., out-of-distribution (OOD) data. Worryingly, NNs tend to make…

Learning on graphs, where instance nodes are inter-connected, has become one of the central problems for deep learning, as relational structures are pervasive and induce data inter-dependence which hinders trivial adaptation of existing…

There has been a growing interest in deep learning-based prognostic and health management (PHM) for building end-to-end maintenance decision support systems, especially due to the rapid development of autonomous systems. However, the low…

Out-Of-Distribution (OOD) generalization has gained increasing attentions for machine learning on graphs, as graph neural networks (GNNs) often exhibit performance degradation under distribution shifts. Existing graph OOD methods tend to…