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

Classification tasks present challenges due to class imbalances and evolving data distributions. Addressing these issues requires a robust method to handle imbalances while effectively detecting out-of-distribution (OOD) samples not…

Out-of-distribution (OOD) detection is a task that detects OOD samples during inference to ensure the safety of deployed models. However, conventional benchmarks have reached performance saturation, making it difficult to compare recent OOD…

Spatiotemporal prediction plays a critical role in numerous real-world applications such as urban planning, transportation optimization, disaster response, and pandemic control. In recent years, researchers have made significant progress by…

Graph Neural Networks have achieved impressive results across diverse network modeling tasks, but accurately estimating uncertainty on graphs remains difficult, especially under distributional shifts. Unlike traditional uncertainty…

Deep convolutional neural network (CNN) training via iterative optimization has had incredible success in finding optimal parameters. However, modern CNN architectures often contain millions of parameters. Thus, any given model for a single…

Despite their success, Machine Learning (ML) models do not generalize effectively to data not originating from the training distribution. To reliably employ ML models in real-world healthcare systems and avoid inaccurate predictions on…

Obtaining accurate and valid information for drug molecules is a crucial and challenging task. However, chemical knowledge and information have been accumulated over the past 100 years from various regions, laboratories, and experimental…

Out-of-distribution (OOD) detection and uncertainty estimation (UE) are critical components for building safe machine learning systems, especially in real-world scenarios where unexpected inputs are inevitable. However the two problems…

Neural networks (NNs) often assign high confidence to their predictions, even for points far out-of-distribution, making uncertainty quantification (UQ) a challenge. When they are employed to model interatomic potentials in materials…

Quantifying predictive uncertainty of neural networks has recently attracted increasing attention. In this work, we focus on measuring uncertainty of graph neural networks (GNNs) for the task of node classification. Most existing GNNs model…

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…

Machine learning models often fail to generalize well under distributional shifts. Understanding and overcoming these failures have led to a research field of Out-of-Distribution (OOD) generalization. Despite being extensively studied for…

Uncertainty quantification (UQ) in graph neural networks (GNNs) is crucial in high-stakes domains but remains a significant challenge. In graph settings, message passing often relies on strong assumptions such as exchangeability, which are…

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…

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…

Out-of-distribution (OOD) detection aims to identify test examples that do not belong to the training distribution and are thus unlikely to be predicted reliably. Despite a plethora of existing works, most of them focused only on the…

Robust prediction of molecular properties under extreme out-of-distribution (OOD) scenarios is a pivotal bottleneck in AI-driven drug discovery. Current scaffold-splitting protocols fail to obstruct microscopic semantic overlap,…

This paper presents a novel evaluation framework for Out-of-Distribution (OOD) detection that aims to assess the performance of machine learning models in more realistic settings. We observed that the real-world requirements for testing OOD…

We present a comparison of methods for uncertainty quantification (UQ) in deep learning algorithms in the context of a simple physical system. Three of the most common uncertainty quantification methods - Bayesian Neural Networks (BNN),…

Out-of-distribution (OOD) detection is crucial for ensuring the reliability of deep learning models in real-world applications. Existing methods typically focus on feature representations or output-space analysis, often assuming a…