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In cancer therapeutics, protein-metal binding mechanisms critically govern the pharmacokinetics and targeting efficacy of drugs, thereby fundamentally shaping the rational design of anticancer metallodrugs. While conventional laboratory…

Machine learning (ML) models have been quite successful in predicting outcomes in many applications. However, in some cases, domain experts might have a judgment about the expected outcome that might conflict with the prediction of ML…

Machine Learning · Computer Science 2023-05-02 Hogun Park , Aly Megahed , Peifeng Yin , Yuya Ong , Pravar Mahajan , Pei Guo

Missing data represents a fundamental challenge in machine learning applications, often reducing model performance and reliability. This problem is particularly acute in fields like bioinformatics and clinical machine learning, where…

Machine Learning · Computer Science 2025-09-04 Fatemeh Azad , Zoran Bosnić , Matjaž Kukar

There is considerable interest in developing techniques for predicting human behavior, for instance to enable emerging contentious situations to be forecast or the nature of ongoing but hidden activities to be inferred. A promising approach…

Social and Information Networks · Computer Science 2013-01-01 Richard Colbaugh , Kristin Glass , Travis Bauer

In an attempt to provide an answer to the increasing criticism against p-values and to bridge the gap between statistical inference and prediction modelling, we introduce the probability of improved prediction (PIP). In general, the PIP is…

Methodology · Statistics 2024-05-28 Olivier Thas , Stijn Jaspers

Identifying leading measurement units from a large collection is a common inference task in various domains of large-scale inference. Testing approaches, which measure evidence against a null hypothesis rather than effect magnitude, tend to…

Methodology · Statistics 2020-11-17 Nicholas C. Henderson , Michael A. Newton

Widely used methods for analyzing missing data can be biased in small samples. To understand these biases, we evaluate in detail the situation where a small univariate normal sample, with values missing at random, is analyzed using either…

Statistics Theory · Mathematics 2017-03-27 Paul T. von Hippel

We study prediction-powered conditional inference in the setting where labeled data are scarce, unlabeled covariates are abundant, and a black-box machine-learning predictor is available. The goal is to perform statistical inference on…

Machine Learning · Statistics 2026-03-09 Yang Sui , Jin Zhou , Hua Zhou , Xiaowu Dai

In many domains, the previous decade was characterized by increasing data volumes and growing complexity of computational workloads, creating new demands for highly data-parallel computing in distributed systems. Effective operation of…

Distributed, Parallel, and Cluster Computing · Computer Science 2019-01-25 Carl Witt , Marc Bux , Wladislaw Gusew , Ulf Leser

In this essay, we have comprehensively evaluated the feasibility and suitability of adopting the Machine Learning Models on the forecast of corporation fundamentals (i.e. the earnings), where the prediction results of our method have been…

Statistical Finance · Quantitative Finance 2020-05-29 Xinyue Cui , Zhaoyu Xu , Yue Zhou

Applications of machine learning (ML) techniques to operational settings often face two challenges: i) ML methods mostly provide point predictions whereas many operational problems require distributional information; and ii) They typically…

Machine Learning · Computer Science 2024-08-05 Ragip Gurlek , Francis de Vericourt , Donald K. K. Lee

Machine Learning (ML) has widely been used for modeling and predicting physical systems. These techniques offer high expressive power and good generalizability for interpolation within observed data sets. However, the disadvantage of…

Machine Learning · Statistics 2023-03-02 Omid Sedehi , Antonina M. Kosikova , Costas Papadimitriou , Lambros S. Katafygiotis

Given a large pool of unlabelled data and a smaller amount of labels, prediction-powered inference (PPI) leverages machine learning predictions to increase the statistical efficiency of confidence interval procedures based solely on…

Machine Learning · Statistics 2025-10-27 Valentin Kilian , Stefano Cortinovis , François Caron

Purpose: We address the challenge of inaccurate parameter estimation in diffusion MRI when the signal-to-noise ratio (SNR) is very low, as in the spinal cord. The accuracy of conventional maximum-likelihood estimation (MLE) depends highly…

Bayesian predictive inference analyzes a dataset to make predictions about new observations. When a model does not match the data, predictive accuracy suffers. We develop population empirical Bayes (POP-EB), a hierarchical framework that…

Machine Learning · Statistics 2015-06-10 Alp Kucukelbir , David M. Blei

Clinical decision support using data mining techniques offers more intelligent way to reduce the decision error in the last few years. However, clinical datasets often suffer from high missingness, which adversely impacts the quality of…

Machine Learning · Computer Science 2020-11-20 Xuetong Wu , Hadi Akbarzadeh Khorshidi , Uwe Aickelin , Zobaida Edib , Michelle Peate

This research presents a method that utilizes explainability techniques to amplify the performance of machine learning (ML) models in forecasting the quality of milling processes, as demonstrated in this paper through a manufacturing use…

Artificial Intelligence · Computer Science 2024-03-28 Dennis Gross , Helge Spieker , Arnaud Gotlieb , Ricardo Knoblauch

A connection between the General Linear Model (GLM) in combination with classical statistical inference and the machine learning (MLE)-based inference is described in this paper. Firstly, the estimation of the GLM parameters is expressed as…

Machine Learning · Statistics 2022-02-10 Juan Manuel Gorriz , SIPBA group , John Suckling

The convergence of statistical learning and molecular physics is transforming our approach to modeling biomolecular systems. Physics-informed machine learning (PIML) offers a systematic framework that integrates data-driven inference with…

Biomolecules · Quantitative Biology 2025-11-11 Aaryesh Deshpande

A performance prediction method for massively parallel computation is proposed. The method is based on performance modeling and Bayesian inference to predict elapsed time T as a function of the number of used nodes P (T=T(P)). The focus is…

Numerical Analysis · Mathematics 2022-03-17 Hisashi Kohashi , Harumichi Iwamoto , Takeshi Fukaya , Yusaku Yamamoto , Takeo Hoshi