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Prediction models based on deep neural networks are increasingly gaining attention for fast and accurate virtual screening systems. For decision makings in virtual screening, researchers find it useful to interpret an output of…

Machine Learning · Computer Science 2020-03-18 Soojung Yang , Kyung Hoon Lee , Seongok Ryu

Calibration$\unicode{x2014}$the problem of ensuring that predicted probabilities align with observed class frequencies$\unicode{x2014}$is a basic desideratum for reliable prediction with machine learning systems. Calibration error is…

Machine Learning · Statistics 2026-03-02 Eugène Berta , Sacha Braun , David Holzmüller , Francis Bach , Michael I. Jordan

Binary classification is a common statistical learning problem in which a model is estimated on a set of covariates for some outcome indicating the membership of one of two classes. In the literature, there exists a distinction between hard…

Machine Learning · Statistics 2014-11-20 Patrick K. Kimes , D. Neil Hayes , J. S. Marron , Yufeng Liu

We introduce a group of related methods for binary classification tasks using probes of the hidden state activations in large language models (LLMs). Performance is on par with the largest and most advanced LLMs currently available, but…

Machine Learning · Computer Science 2024-08-22 John Scoville , Shang Gao , Devanshu Agrawal , Javed Qadrud-Din

Most classification models can be considered as the process of matching templates. However, when intra-class uncertainty/variability is not considered, especially for datasets containing unbalanced classes, this may lead to classification…

Computer Vision and Pattern Recognition · Computer Science 2021-04-13 He Zhu , Shan Yu

Logistic regression is a classical model for describing the probabilistic dependence of binary responses to multivariate covariates. We consider the predictive performance of the maximum likelihood estimator (MLE) for logistic regression,…

Statistics Theory · Mathematics 2026-02-20 Hugo Chardon , Matthieu Lerasle , Jaouad Mourtada

A multi-label classifier estimates the binary label state (relevant vs irrelevant) for each of a set of concept labels, for any given instance. Probabilistic multi-label classifiers provide a predictive posterior distribution over all…

Machine Learning · Computer Science 2022-09-12 Laurence A. F. Park , Jesse Read

The problem of inferring an inductive invariant for verifying program safety can be formulated in terms of binary classification. This is a standard problem in machine learning: given a sample of good and bad points, one is asked to find a…

Programming Languages · Computer Science 2015-01-21 Siddharth Krishna , Christian Puhrsch , Thomas Wies

The emerging field of learning-augmented online algorithms uses ML techniques to predict future input parameters and thereby improve the performance of online algorithms. Since these parameters are, in general, real-valued functions, a…

Machine Learning · Computer Science 2022-05-26 Keerti Anand , Rong Ge , Amit Kumar , Debmalya Panigrahi

Accurate probabilistic predictions can be characterized by two properties -- calibration and sharpness. However, standard maximum likelihood training yields models that are poorly calibrated and thus inaccurate -- a 90% confidence interval…

Machine Learning · Computer Science 2025-05-14 Volodymyr Kuleshov , Shachi Deshpande

Two indicators are classically used to evaluate the quality of rule-based classification systems: predictive accuracy, i.e. the system's ability to successfully reproduce learning data and coverage, i.e. the proportion of possible cases for…

Artificial Intelligence · Computer Science 2020-04-07 Nassim Dehouche

Multiclass logistic regression is a fundamental task in machine learning with applications in classification and boosting. Previous work (Foster et al., 2018) has highlighted the importance of improper predictors for achieving "fast rates"…

Machine Learning · Computer Science 2021-10-12 Naman Agarwal , Satyen Kale , Julian Zimmert

Multi-distribution or collaborative learning involves learning a single predictor that works well across multiple data distributions, using samples from each during training. Recent research on multi-distribution learning, focusing on…

Machine Learning · Computer Science 2024-09-27 Kasper Green Larsen , Omar Montasser , Nikita Zhivotovskiy

We present a system and a set of techniques for learning linear predictors with convex losses on terascale datasets, with trillions of features, {The number of features here refers to the number of non-zero entries in the data matrix.}…

Machine Learning · Computer Science 2013-07-15 Alekh Agarwal , Olivier Chapelle , Miroslav Dudik , John Langford

This thesis designs a prediction system based on matrix factorization to predict the classification accuracy of a specific model on a particular dataset. In this thesis, we conduct comprehensive empirical research on more than fifty…

Machine Learning · Computer Science 2023-05-02 Yunbo Dong

Methods of pattern recognition and machine learning are applied extensively in science, technology, and society. Hence, any advances in related theory may translate into large-scale impact. Here we explore how algorithmic information…

Machine Learning · Computer Science 2023-04-05 Kamaludin Dingle , Pau Batlle , Houman Owhadi

Overconfidence and underconfidence in machine learning classifiers is measured by calibration: the degree to which the probabilities predicted for each class match the accuracy of the classifier on that prediction. How one measures…

Machine Learning · Computer Science 2020-08-11 Jeremy Nixon , Mike Dusenberry , Ghassen Jerfel , Timothy Nguyen , Jeremiah Liu , Linchuan Zhang , Dustin Tran

This study introduces the Misclassification Likelihood Matrix (MLM) as a novel tool for quantifying the reliability of neural network predictions under distribution shifts. The MLM is obtained by leveraging softmax outputs and clustering…

We introduce a framework for calibrating machine learning models so that their predictions satisfy explicit, finite-sample statistical guarantees. Our calibration algorithms work with any underlying model and (unknown) data-generating…

Machine Learning · Computer Science 2022-10-03 Anastasios N. Angelopoulos , Stephen Bates , Emmanuel J. Candès , Michael I. Jordan , Lihua Lei

We implemented several multilabel classification algorithms in the machine learning package mlr. The implemented methods are binary relevance, classifier chains, nested stacking, dependent binary relevance and stacking, which can be used…

Machine Learning · Statistics 2023-11-09 Philipp Probst , Quay Au , Giuseppe Casalicchio , Clemens Stachl , Bernd Bischl