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In the drug discovery process, where experiments can be costly and time-consuming, computational models that predict drug-target interactions are valuable tools to accelerate the development of new therapeutic agents. Estimating the…

机器学习 · 计算机科学 2024-07-22 Hannah Rosa Friesacher , Ola Engkvist , Lewis Mervin , Yves Moreau , Adam Arany

The goal of probabilistic prediction is to issue predictive distributions that are as informative as possible, subject to being calibrated. Despite substantial progress in the univariate setting, achieving multivariate calibration remains…

机器学习 · 计算机科学 2026-02-02 Aya Laajil , Elnura Zhalieva , Naomi Desobry , Souhaib Ben Taieb

In the sparse normal means model, convergence of the Bayesian posterior distribution associated to spike and slab prior distributions is considered. The key sparsity hyperparameter is calibrated via marginal maximum likelihood empirical…

统计理论 · 数学 2018-10-17 Ismaël Castillo , Romain Mismer

In the present study, we establish two new block variants of the Conjugate Orthogonal Conjugate Gradient (COCG) and the Conjugate A-Orthogonal Conjugate Residual (COCR) Krylov subspace methods for solving complex symmetric linear systems…

数值分析 · 数学 2016-01-21 Xian-Ming Gu , Bruno Carpentieri , Ting-Zhu Huang , Jing Meng

Calibration is an essential step in radio interferometric data processing that corrects the data for systematic errors and in addition, subtracts bright foreground interference to reveal weak signals hidden in the residual. These weak and…

天体物理仪器与方法 · 物理学 2019-05-08 Sarod Yatawatta

The deployment of machine learning classifiers in high-stakes domains requires well-calibrated confidence scores for model predictions. In this paper we introduce the notion of variable-based calibration to characterize calibration…

机器学习 · 计算机科学 2023-04-07 Markelle Kelly , Padhraic Smyth

Model calibration or data inversion is one of fundamental tasks in uncertainty quantification. In this work, we study the theoretical properties of the scaled Gaussian stochastic process (S-GaSP), to model the discrepancy between reality…

统计理论 · 数学 2020-08-04 Mengyang Gu , Fangzheng Xie , Long Wang

A High Performance Computing alternative to traditional Krylov subspace methods, pipelined Krylov subspace solvers offer better scalability in the strong scaling limit compared to standard Krylov subspace methods for large and sparse linear…

分布式、并行与集群计算 · 计算机科学 2017-04-25 Siegfried Cools , Wim Vanroose

Most existing examples of full conformal predictive systems, split-conformal predictive systems, and cross-conformal predictive systems impose severe restrictions on the adaptation of predictive distributions to the test object at hand. In…

机器学习 · 计算机科学 2019-02-19 Vladimir Vovk , Ivan Petej , Paolo Toccaceli , Alex Gammerman

We consider the problem of scalable sampling algorithms to fit Bayesian generalized linear mixed models on large datasets. Stochastic gradient Langevin dynamics, coupled with smooth re-parameterizations of variance parameters, produces…

统计方法学 · 统计学 2026-04-30 Youngsoo Baek , Samuel I. Berchuck

A coarse grid correction (CGC) approach is proposed to enhance the efficiency of the matrix exponential and $\varphi$ matrix function evaluations. The approach is intended for iterative methods computing the matrix-vector products with…

数值分析 · 数学 2024-04-23 Mike A. Botchev

It is often observed that the probabilistic predictions given by a machine learning model can disagree with averaged actual outcomes on specific subsets of data, which is also known as the issue of miscalibration. It is responsible for the…

机器学习 · 计算机科学 2020-01-28 Feiyang Pan , Xiang Ao , Pingzhong Tang , Min Lu , Dapeng Liu , Lei Xiao , Qing He

Bayesian inference is often implemented using approximations, which can yield interval estimates that are too narrow, not fully capturing the uncertainty in the posterior distribution. We address the question of how to adjust these…

统计方法学 · 统计学 2026-03-23 Tiffany Cai , Philip Greengard , Ben Goodrich , Andrew Gelman

It is argued that the Calibrated Bayesian (CB) approach to statistical inference capitalizes on the strength of Bayesian and frequentist approaches to statistical inference. In the CB approach, inferences under a particular model are…

统计方法学 · 统计学 2011-08-10 Roderick Little

In typical machine learning systems, an estimate of the probability of the prediction is used to assess the system's confidence in the prediction. This confidence measure is usually uncalibrated; i.e.\ the system's confidence in the…

计算与语言 · 计算机科学 2022-05-24 Shehzaad Dhuliawala , Leonard Adolphs , Rajarshi Das , Mrinmaya Sachan

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…

机器学习 · 计算机科学 2025-05-14 Volodymyr Kuleshov , Shachi Deshpande

Deep neural networks offer numerous potential applications across geoscience, for example, one could argue that they are the state-of-the-art method for predicting faults in seismic datasets. In quantitative reservoir characterization…

机器学习 · 计算机科学 2021-05-26 Lukas Mosser , Ehsan Zabihi Naeini

We study statistical calibration, i.e., adjusting features of a computational model that are not observable or controllable in its associated physical system. We focus on functional calibration, which arises in many manufacturing processes…

机器学习 · 统计学 2021-04-13 Babak Farmanesh , Arash Pourhabib , Balabhaskar Balasundaram , Austin Buchanan

Probabilistic linear solvers (PLSs) return probability distributions that quantify uncertainty due to limited computation in the solution of linear systems. The literature has traditionally distinguished between Bayesian PLSs, which…

机器学习 · 统计学 2026-05-12 Disha Hegde , Marvin Pförtner , Jon Cockayne

Accurate and reliable probability predictions are essential for multi-class supervised learning tasks, where well-calibrated models enable rational decision-making. While isotonic regression has proven effective for binary calibration, its…

机器学习 · 计算机科学 2025-12-11 Alon Arad , Saharon Rosset