Related papers: Rethinking Molecular OOD Generalization via Target…
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,…
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…
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…
A widely recognized limitation of molecular prediction models is their reliance on structures observed in the training data, resulting in poor generalization to out-of-distribution compounds. Yet in drug discovery, the compounds most…
Semantically coherent out-of-distribution detection (SCOOD) is a recently proposed realistic OOD detection setting: given labeled in-distribution (ID) data and mixed in-distribution and out-of-distribution unlabeled data as the training…
Machine learning algorithms typically assume that the training and test samples come from the same distributions, i.e., in-distribution. However, in open-world scenarios, streaming big data can be Out-Of-Distribution (OOD), rendering these…
Out-of-distribution (OOD) detection is a critical task for the safe deployment of machine learning models in the real world. Existing prototype-based representation learning methods have demonstrated exceptional performance. Specifically,…
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…
Deep learning has led to remarkable strides in scene understanding with panoptic segmentation emerging as a key holistic scene interpretation task. However, the performance of panoptic segmentation is severely impacted in the presence of…
Out-of-distribution (OOD) detection is essential for reliable deployment of deep learning systems, yet the majority of existing methods are evaluated on small, visually homogeneous benchmarks. In this work, we study six OOD detection…
Software vulnerabilities (SVs) have become a common, serious, and crucial concern to safety-critical security systems. That leads to significant progress in the use of AI-based methods for software vulnerability detection (SVD). In…
Recent research underscores the pivotal role of the Out-of-Distribution (OOD) feature representation field scale in determining the efficacy of models in OOD detection. Consequently, the adoption of model ensembles has emerged as a…
As point cloud data increases in prevalence in a variety of applications, the ability to detect out-of-distribution (OOD) point cloud objects becomes critical for ensuring model safety and reliability. However, this problem remains…
Detecting out-of-distribution (OOD) inputs is a central challenge for safely deploying machine learning models in the real world. Existing solutions are mainly driven by small datasets, with low resolution and very few class labels (e.g.,…
Existing object detectors often struggle to generalize across domains while adapting to emerging novel categories. Adaptive open-set object detection (AOOD) addresses this challenge by training on base categories in the source domain and…
Predictive machine learning models generally excel on in-distribution data, but their performance degrades on out-of-distribution (OOD) inputs. Reliable deployment therefore requires robust OOD detection, yet this is particularly…
Deep neural networks are increasingly used in a wide range of technologies and services, but remain highly susceptible to out-of-distribution (OOD) samples, that is, drawn from a different distribution than the original training set. A…
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…
Spatiotemporal neural networks have shown great promise in urban scenarios by effectively capturing temporal and spatial correlations. However, urban environments are constantly evolving, and current model evaluations are often limited to…
Out-of-distribution (OOD) generalization is a challenging machine learning problem yet highly desirable in many high-stake applications. Existing methods suffer from overly pessimistic modeling with low generalization confidence. As…