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

Detecting out-of-distribution (OOD) samples is critical for safe deployment of neural networks in safety-critical applications. While maximum softmax probability (MSP) provides a simple baseline, it lacks theoretical grounding and suffers…

As the number of novel data-driven approaches to material science continues to grow, it is crucial to perform consistent quality, reliability and applicability assessments of model performance. In this paper, we benchmark the Materials…

Graph Neural Networks (GNNs) are susceptible to distribution shifts, creating vulnerability and security issues in critical domains. There is a pressing need to enhance the generalizability of GNNs on out-of-distribution (OOD) test data.…

Graph Neural Networks (GNNs) are proposed without considering the agnostic distribution shifts between training and testing graphs, inducing the degeneration of the generalization ability of GNNs on Out-Of-Distribution (OOD) settings. The…

Uncertainty quantification (UQ) is important for reliability assessment and enhancement of machine learning models. In deep learning, uncertainties arise not only from data, but also from the training procedure that often injects…

Graph neural networks (GNNs) are proven effective in extracting complex node and structural information from graph data. While current GNNs perform well in node classification tasks within in-distribution (ID) settings, real-world scenarios…

We propose a novel framework for uncertainty quantification via information bottleneck (IB-UQ) for scientific machine learning tasks, including deep neural network (DNN) regression and neural operator learning (DeepONet). Specifically, we…

Reliable use of deep neural networks (DNNs) for medical image analysis requires methods to identify inputs that differ significantly from the training data, called out-of-distribution (OOD), to prevent erroneous predictions. OOD detection…

Though remarkable progress has been achieved in various vision tasks, deep neural networks still suffer obvious performance degradation when tested in out-of-distribution scenarios. We argue that the feature statistics (mean and standard…

Distributional discrepancy between training and test data can lead models to make inaccurate predictions when encountering out-of-distribution (OOD) samples in real-world applications. Although existing graph OOD detection methods leverage…

Deep neural networks (DNNs) are known to produce incorrect predictions with very high confidence on out-of-distribution inputs (OODs). This limitation is one of the key challenges in the adoption of DNNs in high-assurance systems such as…

Recently, there has been gradually more attention paid to Out-of-Distribution (OOD) performance prediction, whose goal is to predict the performance of trained models on unlabeled OOD test datasets, so that we could better leverage and…

This paper deals with uncertainty quantification and out-of-distribution detection in deep learning using Bayesian and ensemble methods. It proposes a practical solution to the lack of prediction diversity observed recently for standard…

Out-of-distribution (OOD) detection identifies test samples that differ from the training data, which is critical to ensuring the safety and reliability of machine learning (ML) systems. While a plethora of methods have been developed to…

Equivariant Graph Neural Networks (GNNs) are essential for physically consistent molecular simulations but suffer from high computational costs and memory bottlenecks, especially with high-order representations. While low-bit quantization…

Reliable uncertainty from deterministic single-forward pass models is sought after because conventional methods of uncertainty quantification are computationally expensive. We take two complex single-forward-pass uncertainty approaches, DUQ…

Detecting out-of-distribution (OOD) samples is vital for developing machine learning based models for critical safety systems. Common approaches for OOD detection assume access to some OOD samples during training which may not be available…

``Distribution shift'' is the main obstacle to the success of offline reinforcement learning. A learning policy may take actions beyond the behavior policy's knowledge, referred to as Out-of-Distribution (OOD) actions. The Q-values for…

In satellite image analysis, distributional mismatch between the training and test data may arise due to several reasons, including unseen classes in the test data and differences in the geographic area. Deep learning based models may…

Machine learning-based simulators offer the potential to model the dynamics of complex systems more efficiently than classical approaches, while retaining differentiability, a key property for materials design. Graph neural network…