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Generative models have the potential to accelerate key steps in the discovery of novel molecular therapeutics and materials. Diffusion models have recently emerged as a powerful approach, excelling at unconditional sample generation and,…

Biomolecules · Quantitative Biology 2024-07-17 Leo Klarner , Tim G. J. Rudner , Garrett M. Morris , Charlotte M. Deane , Yee Whye Teh

In many real-world applications, graph-structured data used for training and testing have differences in distribution, such as in high energy physics (HEP) where simulation data used for training may not match real experiments. Graph domain…

Machine Learning · Computer Science 2023-06-07 Shikun Liu , Tianchun Li , Yongbin Feng , Nhan Tran , Han Zhao , Qiu Qiang , Pan Li

Robust generalization under distribution shift remains difficult to monitor and optimize in the absence of target-domain labels, as models with similar in-distribution accuracy can exhibit markedly different out-of-distribution (OOD)…

Machine Learning · Computer Science 2026-02-06 Ali Zia , Farid Hazratian

Graph contrastive learning is a general learning paradigm excelling at capturing invariant information from diverse perturbations in graphs. Recent works focus on exploring the structural rationale from graphs, thereby increasing the…

Machine Learning · Computer Science 2024-04-09 Qirui Ji , Jiangmeng Li , Jie Hu , Rui Wang , Changwen Zheng , Fanjiang Xu

Existing works show that although modern neural networks achieve remarkable generalization performance on the in-distribution (ID) dataset, the accuracy drops significantly on the out-of-distribution (OOD) datasets \cite{recht2018cifar,…

Machine Learning · Computer Science 2022-03-30 Berfin Simsek , Melissa Hall , Levent Sagun

We present an approach that can be utilized in order to account for the covariate shift between two datasets of the same observable with different distributions. This helps improve the generalizability of a neural network model trained on…

Instrumentation and Methods for Astrophysics · Physics 2025-02-12 Sambatra Andrianomena , Sultan Hassan

Out-of-distribution (OOD) generalization is a complicated problem due to the idiosyncrasies of possible distribution shifts between training and test domains. Most benchmarks employ diverse datasets to address this issue; however, the…

Machine Learning · Computer Science 2023-12-18 Kaican Li , Yifan Zhang , Lanqing Hong , Zhenguo Li , Nevin L. Zhang

Detecting out-of-distribution (OOD) inputs is pivotal for deploying safe vision systems in open-world environments. We revisit diffusion models, not as generators, but as universal perceptual templates for OOD detection. This research…

Computer Vision and Pattern Recognition · Computer Science 2025-07-31 Lemar Abdi , Amaan Valiuddin , Francisco Caetano , Christiaan Viviers , Fons van der Sommen

In recent years, machine learning models have achieved success based on the independently and identically distributed assumption. However, this assumption can be easily violated in real-world applications, leading to the Out-of-Distribution…

Machine Learning · Computer Science 2024-03-27 Yifan Hao , Yong Lin , Difan Zou , Tong Zhang

Time series frequently manifest distribution shifts, diverse latent features, and non-stationary learning dynamics, particularly in open and evolving environments. These characteristics pose significant challenges for out-of-distribution…

Machine Learning · Computer Science 2026-05-20 Xin Wu , Fei Teng , Xingwang Li , Ji Zhang , Tianrui Li , Qiang Duan

The task of out-of-distribution (OOD) detection is notoriously ill-defined. Earlier works focused on new-class detection, aiming to identify label-altering data distribution shifts, also known as "semantic shift." However, recent works…

Computer Vision and Pattern Recognition · Computer Science 2024-03-20 William Yang , Byron Zhang , Olga Russakovsky

Modeling non-stationary data is a challenging problem in the field of continual learning, and data distribution shifts may result in negative consequences on the performance of a machine learning model. Classic learning tools are often…

Machine Learning · Computer Science 2024-10-23 Sebastián Basterrech , Line Clemmensen , Gerardo Rubino

Feature shaping refers to a family of methods that exhibit state-of-the-art performance for out-of-distribution (OOD) detection. These approaches manipulate the feature representation, typically from the penultimate layer of a pre-trained…

Computer Vision and Pattern Recognition · Computer Science 2024-02-02 Qinyu Zhao , Ming Xu , Kartik Gupta , Akshay Asthana , Liang Zheng , Stephen Gould

Recently, there has been a surge of interest in developing graph neural networks that utilize the invariance principle on graphs to generalize the out-of-distribution (OOD) data. Due to the limited knowledge about OOD data, existing…

Machine Learning · Computer Science 2024-07-17 Tianjun Yao , Yongqiang Chen , Zhenhao Chen , Kai Hu , Zhiqiang Shen , Kun Zhang

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…

Machine Learning · Computer Science 2024-11-06 Haoliang Wang , Chen Zhao , Feng Chen

Out-of-Distribution (OOD) generalization has become a primary metric for evaluating image analysis systems. Since deep learning models tend to capture domain-specific context, they often develop shortcut dependencies on these non-causal…

Computer Vision and Pattern Recognition · Computer Science 2026-03-27 Haoran Pei , Yuguang Yang , Kexin Liu , Juan Zhang , Baochang Zhang

Predictive models can fail to generalize from training to deployment environments because of dataset shift, posing a threat to model reliability and the safety of downstream decisions made in practice. Instead of using samples from the…

Machine Learning · Statistics 2018-08-10 Adarsh Subbaswamy , Suchi Saria

Detecting out-of-distribution (OOD) examples is crucial to guarantee the reliability and safety of deep neural networks in real-world settings. In this paper, we offer an innovative perspective on quantifying the disparities between…

Machine Learning · Computer Science 2024-01-17 Jinggang Chen , Junjie Li , Xiaoyang Qu , Jianzong Wang , Jiguang Wan , Jing Xiao

Without loss of generality, existing machine learning techniques may learn spurious correlation dependent on the domain, which exacerbates the generalization of models in out-of-distribution (OOD) scenarios. To address this issue, recent…

Machine Learning · Computer Science 2024-06-18 Bin Qin , Jiangmeng Li , Yi Li , Xuesong Wu , Yupeng Wang , Wenwen Qiang , Jianwen Cao

Open-world classification systems should discern out-of-distribution (OOD) data whose labels deviate from those of in-distribution (ID) cases, motivating recent studies in OOD detection. Advanced works, despite their promising progress, may…

Machine Learning · Computer Science 2023-12-27 Qizhou Wang , Zhen Fang , Yonggang Zhang , Feng Liu , Yixuan Li , Bo Han
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