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High failure rates in cardiac drug development necessitate virtual clinical trials via electrocardiogram (ECG) generation to reduce risks and costs. However, existing ECG generation models struggle to balance morphological realism with…

Machine Learning · Computer Science 2026-03-31 Qian Shao , Bang Du , Zepeng Li , Qiyuan Chen , Jiahe Chen , Hongxia Xu , Jimeng Sun , Jian Wu , Jintai Chen

Quantitative Structure-Activity Relationship (QSAR) modeling is key in drug discovery, but classical methods face limitations when handling high-dimensional data and capturing complex molecular interactions. This research proposes enhancing…

Quantum Physics · Physics 2025-07-09 Alejandro Giraldo , Daniel Ruiz , Mariano Caruso , Guido Bellomo

Current pharmaceutical formulation development still strongly relies on the traditional trial-and-error approach by individual experiences of pharmaceutical scientists, which is laborious, time-consuming and costly. Recently, deep learning…

Machine Learning · Computer Science 2018-12-05 Yilong Yang , Zhuyifan Ye , Yan Su , Qianqian Zhao , Xiaoshan Li , Defang Ouyang

The estimation of uncertainties associated with predictions from quantitative structure-activity relationship (QSAR) models can accelerate the drug discovery process by identifying promising experiments and allowing an efficient allocation…

Machine Learning · Computer Science 2025-02-07 Hannah Rosa Friesacher , Emma Svensson , Susanne Winiwarter , Lewis Mervin , Adam Arany , Ola Engkvist

In the pharmaceutical industry, the use of artificial intelligence (AI) has seen consistent growth over the past decade. This rise is attributed to major advancements in statistical machine learning methodologies, computational capabilities…

Methodology · Statistics 2023-12-01 Yuhan Li , Hongtao Zhang , Keaven Anderson , Songzi Li , Ruoqing Zhu

This paper establishes fundamental results for statistical inference of diagnostic classification models (DCM). The results are developed at a high level of generality, applicable to essentially all diagnostic classification models. In…

Statistics Theory · Mathematics 2025-01-08 Guanhua Fang , Jingchen Liu , Zhiliang Ying

Software quality assurance has been a heated topic for several decades. If factors that influence software quality can be identified, they may provide more insight for better software development management. More precise quality assurance…

Software Engineering · Computer Science 2015-07-27 Jie Xu , Danny Ho , Luiz Fernando Capretz

Risk management often plays an important role in decision making under uncertainty. In quantitative risk management, assessing and optimizing risk metrics requires efficient computing techniques and reliable theoretical guarantees. In this…

Optimization and Control · Mathematics 2026-01-01 Zhaolin Hu

Risk prediction models are often advertised as deterministic functions that map covariates to predicted risks. However, they are typically trained using finite samples, and as such, their predictions are inherently uncertain. This…

Methodology · Statistics 2025-06-03 Abdollah Safari , Paul Gustafson , Mohsen Sadatsafavi

Background: Quantitative susceptibility mapping (QSM) of the brain is an advanced MRI technique for assessing tissue characteristics based on magnetic susceptibility, which varies with the composition of the tissue, such as iron, calcium,…

[Context and motivation] Quality requirements (QRs) are inherently diffi-cult to manage as they are often subjective, context-dependent and hard to fully grasp by various stakeholders. Furthermore, there are many sources that can provide…

Software Engineering · Computer Science 2018-03-09 Thomas Olsson , Krzysztof Wnuk

Quantitative structure-activity relationship (QSAR) is a computer modeling technique for identifying relationships between the structural properties of chemical compounds and biological activity. QSAR modeling is necessary for drug…

Machine Learning · Computer Science 2024-06-19 Rifkat Davronova , Fatima Adilovab

Quantitative susceptibility mapping (QSM) has gained broad interests in the field by extracting biological tissue properties, predominantly myelin, iron and calcium from magnetic resonance imaging (MRI) phase measurements in vivo. Thereby,…

Image and Video Processing · Electrical Eng. & Systems 2019-12-12 Woojin Jung , Steffen Bollmann , Jongho Lee

Decision-making in real applications is often affected by vagueness, incomplete information, heterogeneous data, and conflicting expert opinions. This survey reviews uncertainty-aware multi-criteria decision-making (MCDM) and organizes the…

Artificial Intelligence · Computer Science 2026-03-23 Takaaki Fujita , Florentin Smarandache

The purpose of a phase I dose-finding clinical trial is to investigate the toxicity profiles of various doses for a new drug and identify the maximum tolerated dose. Over the past three decades, various dose-finding designs have been…

Methodology · Statistics 2021-11-25 Yunshan Duan , Shijie Yuan , Yuan Ji , Peter Mueller

The widespread application of Artificial Intelligence (AI) techniques has significantly influenced the development of new therapeutic agents. These computational methods can be used to design and predict the properties of generated…

Neural and Evolutionary Computing · Computer Science 2024-08-21 Arthur Cerveira , Frederico Kremer , Darling de Andrade Lourenço , Ulisses B Corrêa

For today's applied statisticians and data scientists, collaboration is a reality. Statisticians (and data scientists) may collaborate with domain experts across academic fields, industry sectors, and governmental and non-governmental…

Applications · Statistics 2022-09-13 Ilana M. Trumble , Jessica L. Alzen , Leanna L. House , Eric A. Vance

A dynamic treatment regime is a sequence of decision rules in which each decision rule recommends treatment based on features of patient medical history such as past treatments and outcomes. Existing methods for estimating optimal dynamic…

Methodology · Statistics 2015-05-22 Kristin A. Linn , Eric B. Laber , Leonard A. Stefanski

As countries interact more and more, technology gains a decisive role in facilitating today's increased need for interconnection. At the same time, systems, becoming more advanced as technology progresses, feed each other and can produce…

Systems and Control · Electrical Eng. & Systems 2021-12-14 Evripidis P. Kechagias , Dimitrios M. Miloulis , Georgios Chatzistelios , Sotiris P. Gayialis , Georgios A. Papadopoulos

Discrete choice models (DCMs) have been widely utilized in various scientific fields, especially economics, for many years. These models consider a stochastic environment influencing each decision maker's choices. Extensive research has…

General Economics · Economics 2026-01-13 Amirreza Talebi