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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…

Machine Learning · Computer Science 2024-07-22 Hannah Rosa Friesacher , Ola Engkvist , Lewis Mervin , Yves Moreau , Adam Arany

Computer models play a key role in many scientific and engineering problems. One major source of uncertainty in computer model experiment is input parameter uncertainty. Computer model calibration is a formal statistical procedure to infer…

Machine Learning · Statistics 2020-09-09 Saumya Bhatnagar , Won Chang , Seonjin Kim Jiali Wang

We propose a novel calibration method for computer simulators, dealing with the problem of covariate shift. Covariate shift is the situation where input distributions for training and test are different, and ubiquitous in applications of…

Machine Learning · Statistics 2020-03-20 Keiichi Kisamori , Motonobu Kanagawa , Keisuke Yamazaki

Covariate-adjusted randomization (CAR) can reduce the risk of covariate imbalance and, when accounted for in analysis, increase the power of a trial. Despite CAR advances, stratified randomization remains the most common CAR method. Matched…

Methodology · Statistics 2023-07-13 Jonathan J. Chipman , Lindsay Mayberry , Robert A. Greevy

Covariance regression offers an effective way to model the large covariance matrix with the auxiliary similarity matrices. In this work, we propose a sparse covariance regression (SCR) approach to handle the potentially high-dimensional…

Methodology · Statistics 2024-10-17 Yuan Gao , Zhiyuan Zhang , Zhanrui Cai , Xuening Zhu , Tao Zou , Hansheng Wang

In this work, we tackle the problem of minimising the Conditional-Value-at-Risk (CVaR) of output quantities of complex differential models with random input data, using gradient-based approaches in combination with the Multi-Level Monte…

Numerical Analysis · Mathematics 2023-10-16 Sundar Ganesh , Fabio Nobile

Quadratic regression (QR) models naturally extend linear models by considering interaction effects between the covariates. To conduct model selection in QR, it is important to maintain the hierarchical model structure between main effects…

Methodology · Statistics 2016-07-15 Ning Hao , Yang Feng , Hao Helen Zhang

Conditional density estimation is a general framework for solving various problems in machine learning. Among existing methods, non-parametric and/or kernel-based methods are often difficult to use on large datasets, while methods based on…

Machine Learning · Statistics 2018-06-06 Hiroaki Sasaki , Aapo Hyvärinen

Functional linear regression is one of the fundamental and well-studied methods in functional data analysis. In this work, we investigate the functional linear regression model within the context of reproducing kernel Hilbert space by…

Statistics Theory · Mathematics 2024-12-12 Naveen Gupta , S. Sivananthan , Bharath K. Sriperumbudur

Kernel ridge regression (KRR) is widely used for nonparametric regression over reproducing kernel Hilbert spaces. It offers powerful modeling capabilities at the cost of significant computational costs, which typically require $O(n^3)$…

Methodology · Statistics 2024-03-18 Xiaowu Dai , Huiying Zhong

In consensus clustering, a clustering algorithm is used in combination with a subsampling procedure to detect stable clusters. Previous studies on both simulated and real data suggest that consensus clustering outperforms native algorithms.…

We propose a new method for statistical inference in generalized linear models. In the overparameterized regime, Principal Component Regression (PCR) reduces variance by projecting high-dimensional data to a low-dimensional principal…

Machine Learning · Statistics 2026-04-27 Yixuan Florence Wu , Yilun Zhu , Lei Cao , Naichen Shi

In the presence of a missing response, reweighting the complete case subsample by the inverse of nonmissing probability is both intuitive and easy to implement. When the population totals of some auxiliary variables are known and when the…

Methodology · Statistics 2014-10-16 Kwun Chuen Gary Chan , Sheung Chi Phillip Yam

Computer models, aiming at simulating a complex real system, are often calibrated in the light of data to improve performance. Standard calibration methods assume that the optimal values of calibration parameters are invariant to the model…

Methodology · Statistics 2017-09-01 Georgios Karagiannis , Bledar A. Konomi , Guang Lin

Multivariate linear regression is a fundamental statistical task, but classical estimators such as ordinary least squares are highly sensitive to outliers. These may occur as casewise outliers that affect entire observations, or as outlying…

Methodology · Statistics 2026-05-11 Fabio Centofanti , Mia Hubert , Peter J. Rousseeuw

Censored quantile regression (CQR) has become a valuable tool to study the heterogeneous association between a possibly censored outcome and a set of covariates, yet computation and statistical inference for CQR have remained a challenge…

Statistics Theory · Mathematics 2022-10-25 Xuming He , Xiaoou Pan , Kean Ming Tan , Wen-Xin Zhou

As large language models (LLMs) are deployed in consequential settings such as medical question answering and legal reasoning, the ability to estimate when their outputs are likely to be correct is essential for safe and reliable use,…

Computation and Language · Computer Science 2026-05-22 Fengfei Yu , Ruijia Niu , Dongxia Wu , Yian Ma , Rose Yu

This paper considers the computer model calibration problem and provides a general frequentist solution. Under the proposed framework, the data model is semi-parametric with a nonparametric discrepancy function which accounts for any…

Methodology · Statistics 2015-09-14 Raymond K. W. Wong , Curtis B. Storlie , Thomas C. M. Lee

Scaling test-time computation with reinforcement learning (RL) has emerged as a reliable path to improve large language models (LLM) reasoning ability. Yet, outcome-based reward often incentivizes models to be overconfident, leading to…

Machine Learning · Computer Science 2026-04-28 Liaoyaqi Wang , Chunsheng Zuo , William Jurayj , Benjamin Van Durme , Anqi Liu

In the multivariate regression, also referred to as multi-task learning in machine learning, the goal is to recover a vector-valued function based on noisy observations. The vector-valued function is often assumed to be of low rank.…

Statistics Theory · Mathematics 2020-05-05 Wenjia Wang , Yi-Hui Zhou