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Neural Networks (NNs) are effective models for refining the accuracy of molecular dynamics, opening up new fields of application. Typically trained bottom-up, atomistic NN potential models can reach first-principle accuracy, while…

Chemical Physics · Physics 2025-05-19 Paul Fuchs , Stephan Thaler , Sebastien Röcken , Julija Zavadlav

Covariate adjustment is an approach to improve the precision of trial analyses by adjusting for baseline variables that are prognostic of the primary endpoint. Motivated by the SEARCH Universal HIV Test-and-Treat Trial (2013-2017), we tell…

Methodology · Statistics 2025-12-16 Laura B. Balzer , Mark J. van der Laan , Maya L. Petersen

This paper represents a groundbreaking advancement in Parkinson disease (PD) research by employing a novel machine learning framework to categorize PD into distinct subtypes and predict its progression. Utilizing a comprehensive dataset…

Machine Learning · Computer Science 2024-06-12 Ashwin Ram

Many modern big data applications feature large scale in both numbers of responses and predictors. Better statistical efficiency and scientific insights can be enabled by understanding the large-scale response-predictor association network…

Methodology · Statistics 2017-04-28 Yoshimasa Uematsu , Yingying Fan , Kun Chen , Jinchi Lv , Wei Lin

Design of new drugs is a challenging process: a candidate molecule should satisfy multiple conditions to act properly and make the least side-effect -- perfect candidates selectively attach to and influence only targets, leaving off-targets…

Biomolecules · Quantitative Biology 2024-05-07 Andrij Rovenchak , Maksym Druchok

A key goal of computational personalized medicine is to systematically utilize genomic and other molecular features of samples to predict drug responses for a previously unseen sample. Such predictions are valuable for developing hypotheses…

The increasing need for robustness, reliability, and determinism in wireless networks for industrial and mission-critical applications is the driver for the growth of new innovative methods. The study presented in this work makes use of…

Networking and Internet Architecture · Computer Science 2025-12-04 Gabriele Formis , Amanda Ericson , Stefan Forsstrom , Kyi Thar , Gianluca Cena , Stefano Scanzio

Individualized treatment recommendation (ITR) is an important analytic framework for precision medicine. The goal is to assign proper treatments to patients based on their individual characteristics. From the machine learning perspective,…

Machine Learning · Statistics 2020-04-07 Haomiao Meng , Ying-Qi Zhao , Haoda Fu , Xingye Qiao

We introduce Matched Machine Learning, a framework that combines the flexibility of machine learning black boxes with the interpretability of matching, a longstanding tool in observational causal inference. Interpretability is paramount in…

Methodology · Statistics 2023-04-05 Marco Morucci , Cynthia Rudin , Alexander Volfovsky

Type 2 Diabetes is a fast-growing, chronic metabolic disorder due to imbalanced insulin activity.The motion of this research is a comparative study of seven machine learning classifiers and an artificial neural network method to…

Machine Learning · Computer Science 2023-01-10 Md. Kowsher , Mahbuba Yesmin Turaba , Tanvir Sajed , M M Mahabubur Rahman

In 2023, the U.S. Food and Drug Administration issued guidance for adjustment of covariates in randomized clinical trials, emphasizing its role in enhancing precision and power through prognostic baseline variables. Despite its potential,…

Methodology · Statistics 2026-05-28 Kelly Van Lancker , Iván Díaz , Stijn Vansteelandt

Having the ability to infer characteristics of autonomous agents would profoundly revolutionize defense, security, and civil applications. Our previous work was the first to demonstrate that supervised neural network time series…

Machine Learning · Computer Science 2025-02-07 Donald W. Peltier , Isaac Kaminer , Abram Clark , Marko Orescanin

Wasserstein distributionally robust optimization (\textsf{WDRO}) is a popular model to enhance the robustness of machine learning with ambiguous data. However, the complexity of \textsf{WDRO} can be prohibitive in practice since solving its…

Machine Learning · Computer Science 2023-05-10 Ruomin Huang , Jiawei Huang , Wenjie Liu , Hu Ding

Many decision problems in science, engineering and economics are affected by uncertain parameters whose distribution is only indirectly observable through samples. The goal of data-driven decision-making is to learn a decision from finitely…

Machine Learning · Statistics 2024-11-05 Daniel Kuhn , Peyman Mohajerin Esfahani , Viet Anh Nguyen , Soroosh Shafieezadeh-Abadeh

We present nonparametric algorithms for estimating optimal individualized treatment rules. The proposed algorithms are based on the XGBoost algorithm, which is known as one of the most powerful algorithms in the machine learning literature.…

Machine Learning · Statistics 2020-02-04 Duzhe Wang , Haoda Fu , Po-Ling Loh

With the maturation of metabolomics science and proliferation of biobanks, clinical metabolic profiling is an increasingly opportunistic frontier for advancing translational clinical research. Automated Machine Learning (AutoML) approaches…

We develop a mathematical framework to define an optimal individualized treatment rule (ITR) within the context of prioritized outcomes in a randomized controlled trial. Our optimality criterion is based on the framework of generalized…

Methodology · Statistics 2025-06-17 François Petit , Gérard Biau , Raphaël Porcher

Randomization, as a key technique in clinical trials, can eliminate sources of bias and produce comparable treatment groups. In randomized experiments, the treatment effect is a parameter of general interest. Researchers have explored the…

Methodology · Statistics 2023-12-05 Fuyi Tu , Wei Ma , Hanzhong Liu

This paper proposes a novel meta-learning based hyper-parameter optimization framework for wireless network traffic prediction (NTP) models. The primary objective is to accumulate and leverage the acquired hyper-parameter optimization…

Networking and Internet Architecture · Computer Science 2025-05-06 Liangzhi Wang , Jie Zhang , Yuan Gao , Jiliang Zhang , Guiyi Wei , Haibo Zhou , Bin Zhuge , Zitian Zhang

Diffusion model deployment has been suffering from high energy consumption and inference latency despite its superior performance in visual generation tasks. Dynamic voltage and frequency scaling (DVFS) offers a promising solution to…

Hardware Architecture · Computer Science 2026-04-13 Jinqi Wen , Tong Xie , Runsheng Wang , Meng Li