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

Out-of-distribution (OOD) detection has recently received much attention from the machine learning community due to its importance in deploying machine learning models in real-world applications. In this paper we propose an uncertainty…

Graph Neural Networks (GNNs) are promising surrogates for quantum mechanical calculations as they establish unprecedented low errors on collections of molecular dynamics (MD) trajectories. Thanks to their fast inference times they promise…

Neural Network (NN) models provide potential to speed up the drug discovery process and reduce its failure rates. The success of NN models require uncertainty quantification (UQ) as drug discovery explores chemical space beyond the training…

Graph neural networks (GNNs) have found widespread application in modeling graph data across diverse domains. While GNNs excel in scenarios where the testing data shares the distribution of their training counterparts (in distribution, ID),…

Robustness to out-of-distribution (OOD) data is an important goal in building reliable machine learning systems. Especially in autonomous systems, wrong predictions for OOD inputs can cause safety critical situations. As a first step…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…

Deep neural networks have become the default choice for many of the machine learning tasks such as classification and regression. Dropout, a method commonly used to improve the convergence of deep neural networks, generates an ensemble of…

While graph neural networks (GNNs) are widely used for node and graph representation learning tasks, the reliability of GNN uncertainty estimates under distribution shifts remains relatively under-explored. Indeed, while post-hoc…

Graph neural networks (GNNs) have been demonstrated to perform well in graph representation learning, but always lacking in generalization capability when tackling out-of-distribution (OOD) data. Graph invariant learning methods, backed by…

Graph neural networks (GNNs) have been shown to be astonishingly capable models for molecular property prediction, particularly as surrogates for expensive density functional theory calculations of relaxed energy for novel material…

To build safe and reliable graph machine learning systems, unsupervised graph-level anomaly detection (GLAD) and unsupervised graph-level out-of-distribution (OOD) detection (GLOD) have received significant attention in recent years. Though…

In order to safely deploy Deep Neural Networks (DNNs) within the perception pipelines of real-time decision making systems, there is a need for safeguards that can detect out-of-training-distribution (OoD) inputs both efficiently and…

Researchers have proposed several approaches for neural network (NN) based uncertainty quantification (UQ). However, most of the approaches are developed considering strong assumptions. Uncertainty quantification algorithms often perform…

When deployed for risk-sensitive tasks, deep neural networks must be able to detect instances with labels from outside the distribution for which they were trained. In this paper we present a novel framework to benchmark the ability of…

Out-of-distribution (OOD) generalization has gained increasing attentions for learning on graphs, as graph neural networks (GNNs) often exhibit performance degradation with distribution shifts. The challenge is that distribution shifts on…

The quantification of uncertainty is important for the adoption of machine learning, especially to reject out-of-distribution (OOD) data back to human experts for review. Yet progress has been slow, as a balance must be struck between…

In neuroscience, identifying distinct patterns linked to neurological disorders, such as Alzheimer's and Autism, is critical for early diagnosis and effective intervention. Graph Neural Networks (GNNs) have shown promising in analyzing…

We characterized the generalization capabilities of DNN-based encoding models when predicting neuronal responses from the visual cortex. We collected \textit{MacaqueITBench}, a large-scale dataset of neural population responses from the…

Machine learning methods for the construction of data-driven reduced order model models are used in an increasing variety of engineering domains, especially as a supplement to expensive computational fluid dynamics for design problems. An…

Machine learning (ML) methods have gained increasing popularity in exploring and developing new materials. More specifically, graph neural network (GNN) has been applied in predicting material properties. In this work, we develop a novel…