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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…

Machine Learning · Computer Science 2026-01-05 Jina Kim , Jeffrey Willette , Bruno Andreis , Sung Ju Hwang

We propose to utilize gradients for detecting adversarial and out-of-distribution samples. We introduce confounding labels -- labels that differ from normal labels seen during training -- in gradient generation to probe the effective…

Machine Learning · Computer Science 2022-07-05 Jinsol Lee , Mohit Prabhushankar , Ghassan AlRegib

Deep neural networks have been shown to be very powerful modeling tools for many supervised learning tasks involving complex input patterns. However, they can also easily overfit to training set biases and label noises. In addition to…

Machine Learning · Computer Science 2019-05-07 Mengye Ren , Wenyuan Zeng , Bin Yang , Raquel Urtasun

Deep neural network can easily overfit to even noisy labels due to its high capacity, which degrades the generalization performance of a model. To overcome this issue, we propose a new approach for learning from noisy labels (LNL) via…

Computer Vision and Pattern Recognition · Computer Science 2023-04-20 Seulki Park , Hwanjun Song , Daeho Um , Dae Ung Jo , Sangdoo Yun , Jin Young Choi

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…

Computer Vision and Pattern Recognition · Computer Science 2023-09-01 Vahid Reza Khazaie , Anthony Wong , Mohammad Sabokrou

Refraining from confidently predicting when faced with categories of inputs different from those seen during training is an important requirement for the safe deployment of deep learning systems. While simple to state, this has been a…

Machine Learning · Computer Science 2021-05-18 Sunil Thulasidasan , Sushil Thapa , Sayera Dhaubhadel , Gopinath Chennupati , Tanmoy Bhattacharya , Jeff Bilmes

Despite remarkable success in a variety of applications, it is well-known that deep learning can fail catastrophically when presented with out-of-distribution data. Toward addressing this challenge, we consider the domain generalization…

Machine Learning · Statistics 2021-11-16 Alexander Robey , George J. Pappas , Hamed Hassani

Recent advancements in semi-supervised deep learning have introduced effective strategies for leveraging both labeled and unlabeled data to improve classification performance. This work proposes a semi-supervised framework that utilizes a…

Machine Learning · Computer Science 2025-05-21 Aydin Abedinia , Shima Tabakhi , Vahid Seydi

Out-of-distribution (OOD) detection is an important task in machine learning systems for ensuring their reliability and safety. Deep probabilistic generative models facilitate OOD detection by estimating the likelihood of a data sample.…

Machine Learning · Computer Science 2021-06-16 Jaemoo Choi , Changyeon Yoon , Jeongwoo Bae , Myungjoo Kang

Multi-label classification models have a wide range of applications in E-commerce, including visual-based label predictions and language-based sentiment classifications. A major challenge in achieving satisfactory performance for these…

Computer Vision and Pattern Recognition · Computer Science 2023-06-07 Xin Shen , Praful Agrawal , Zhongwei Cheng

The increased success of Deep Learning (DL) has recently sparked large-scale deployment of DL models in many diverse industry segments. Yet, a crucial weakness of supervised model is the inherent difficulty in handling out-of-distribution…

Machine Learning · Computer Science 2021-07-15 Lixuan Yang , Dario Rossi

Deep neural networks have shown impressive performance in supervised learning, enabled by their ability to fit well to the provided training data. However, their performance is largely dependent on the quality of the training data and often…

Machine Learning · Computer Science 2021-11-11 Abhishek Kumar , Ehsan Amid

Background. Commonly, Deep Neural Networks (DNNs) generalize well on samples drawn from a distribution similar to that of the training set. However, DNNs' predictions are brittle and unreliable when the test samples are drawn from a…

Machine Learning · Computer Science 2022-04-01 Matan Haroush , Tzviel Frostig , Ruth Heller , Daniel Soudry

Distributed learning provides an attractive framework for scaling the learning task by sharing the computational load over multiple nodes in a network. Here, we investigate the performance of distributed learning for large-scale linear…

Machine Learning · Statistics 2021-11-03 Martin Hellkvist , Ayça Özçelikkale , Anders Ahlén

We give the first provably efficient algorithms for learning neural networks with distribution shift. We work in the Testable Learning with Distribution Shift framework (TDS learning) of Klivans et al. (2024), where the learner receives…

Data Structures and Algorithms · Computer Science 2025-02-25 Gautam Chandrasekaran , Adam R. Klivans , Lin Lin Lee , Konstantinos Stavropoulos

The application of machine learning in safety-critical systems requires a reliable assessment of uncertainty. However, deep neural networks are known to produce highly overconfident predictions on out-of-distribution (OOD) data. Even if…

Machine Learning · Computer Science 2022-10-19 Alexander Meinke , Julian Bitterwolf , Matthias Hein

Collecting large training datasets, annotated with high-quality labels, is costly and time-consuming. This paper proposes a novel framework for training deep convolutional neural networks from noisy labeled datasets that can be obtained…

Machine Learning · Computer Science 2017-11-06 Arash Vahdat

Deep neural networks trained on large supervised datasets have led to impressive results in image classification and other tasks. However, well-annotated datasets can be time-consuming and expensive to collect, lending increased interest to…

Machine Learning · Computer Science 2018-02-27 David Rolnick , Andreas Veit , Serge Belongie , Nir Shavit

Deep neural networks (DNNs) have achieved remarkable success in a variety of computer vision tasks, where massive labeled images are routinely required for model optimization. Yet, the data collected from the open world are unavoidably…

Computer Vision and Pattern Recognition · Computer Science 2023-02-13 Peng Cui , Yang Yue , Zhijie Deng , Jun Zhu

Supervised classification methods often assume the train and test data distributions are the same and that all classes in the test set are present in the training set. However, deployed classifiers often require the ability to recognize…

Computer Vision and Pattern Recognition · Computer Science 2021-01-27 Ryne Roady , Tyler L. Hayes , Ronald Kemker , Ayesha Gonzales , Christopher Kanan