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This article provides an introduction to and review of the field of computer-aided molecular design (CAMD). It is intended to be approachable for the absolute beginner as well as useful to the seasoned CAMD practitioner. We begin by…

Computational Engineering, Finance, and Science · Computer Science 2017-01-17 Nick D. Austin , Nikolaos V. Sahinidis , Daniel W. Trahan

Clinical decision support systems (CDSS) augmented with artificial intelligence (AI) models are emerging as potentially valuable tools in healthcare. Despite their promise, the development and implementation of these systems typically…

Human-Computer Interaction · Computer Science 2023-03-08 Grace Golden , Christina Popescu , Sonia Israel , Kelly Perlman , Caitrin Armstrong , Robert Fratila , Myriam Tanguay-Sela , David Benrimoh

Efficacy testing is a cornerstone of clinical trials, ensuring that medical interventions achieve their intended therapeutic effects. Over the decades, a wide range of statistical methodologies have been developed to address the…

Other Statistics · Statistics 2026-04-13 Dhrubajyoti Ghosh , Samhita Pal

Emergence of artificial intelligence techniques in biomedical applications urges the researchers to pay more attention on the uncertainty quantification (UQ) in machine-assisted medical decision making. For classification tasks, prior…

Machine Learning · Computer Science 2019-09-17 Xiaoyang Huang , Jiancheng Yang , Linguo Li , Haoran Deng , Bingbing Ni , Yi Xu

Many socio-economical critical domains (such as sustainability, public health, and disasters) are characterized by highly complex and dynamic systems, requiring data and model-driven simulations to support decision-making. Due to a large…

Quantum Machine Learning (QML) shows how it maintains certain significant advantages over machine learning methods. It now shows that hybrid quantum methods have great scope for deployment and optimisation, and hold promise for future…

Machine Learning · Computer Science 2023-01-03 Juan Kenyhy Hancco-Quispe , Jordan Piero Borda-Colque , Fred Torres-Cruz

Diffusion models have demonstrated remarkable capabilities in image synthesis and related generative tasks. Nevertheless, their practicality for real-world applications is constrained by substantial computational costs and latency issues.…

Computer Vision and Pattern Recognition · Computer Science 2024-04-16 Yefei He , Jing Liu , Weijia Wu , Hong Zhou , Bohan Zhuang

Model-informed precision dosing (MIPD) is a quantitative dosing framework that combines prior knowledge on the drug-disease-patient system with patient data from therapeutic drug/ biomarker monitoring (TDM) to support individualized dosing…

Optimization and Control · Mathematics 2021-06-08 Corinna Maier , Jana de Wiljes , Niklas Hartung , Charlotte Kloft , Wilhelm Huisinga

In the industries that involved either chemistry or biology, such as pharmaceutical industries, chemical industries or food industry, the analytical methods are the necessary eyes and hear of all the material produced or used. If the…

Applications · Statistics 2008-01-03 Myriam Maumy , B. Boulanger , W. Dewe , A. Gilbert , B. Govaerts

One of the most challenging and recurring problems when modelling plasmas is the lack of data on key atomic and molecular reactions that drive plasma processes. Even when there are data for some reactions, complete and validated datasets of…

Discrete stochastic processes (DSP) are instrumental for modelling the dynamics of probabilistic systems and have a wide spectrum of applications in science and engineering. DSPs are usually analyzed via Monte Carlo methods since the number…

Quantum Physics · Physics 2020-08-17 Carsten Blank , Daniel K. Park , Francesco Petruccione

As AI systems demonstrate increasingly strong predictive performance, their adoption has grown in numerous domains. However, in high-stakes domains such as criminal justice and healthcare, full automation is often not desirable due to…

Artificial Intelligence · Computer Science 2021-12-23 Vivian Lai , Chacha Chen , Q. Vera Liao , Alison Smith-Renner , Chenhao Tan

This thesis addresses the question of how usable openEHR-aware clinical decision support can be designed and developed in order to improve the quality of health care. To answer this research question, several sub-questions were identified…

Human-Computer Interaction · Computer Science 2016-06-02 Pariya Hajar Kashfi

Recently, there has been increasing awareness of the tremendous opportunities inherent in quantum computing (QC). Specifically, the speed and efficiency of QC will significantly impact the Internet of Things, cryptography, finance, and…

Quantitative Systems Pharmacology (QSP) promises to accelerate drug development, enable personalized medicine, and improve the predictability of clinical outcomes. Realizing this potential requires effectively managing the complexity of…

Quantitative Methods · Quantitative Biology 2025-06-10 Noah DeTal , Christian N. K. Anderson , Mark K. Transtrum

Background and Objective: High-throughput multi-omics technologies have proven invaluable for elucidating disease mechanisms and enabling early diagnosis. However, the high cost of multi-omics profiling imposes a significant economic…

Machine Learning · Computer Science 2025-07-03 Nan Mu , Hongbo Yang , Chen Zhao

Health policy decisions regarding patient treatment strategies require consideration of both treatment effectiveness and cost. Optimizing treatment rules with respect to effectiveness may result in prohibitively expensive strategies; on the…

Methodology · Statistics 2021-10-20 Nicholas Illenberger , Andrew J. Spieker , Nandita Mitra

Inspired by random walk on graphs, diffusion map (DM) is a class of unsupervised machine learning that offers automatic identification of low-dimensional data structure hidden in a high-dimensional dataset. In recent years, among its many…

Quantum Physics · Physics 2021-11-24 Apimuk Sornsaeng , Ninnat Dangniam , Pantita Palittapongarnpim , Thiparat Chotibut

Context: Quantum Software Engineering (QSE) has emerged as a promising discipline to support the development of quantum applications by integrating quantum computing principles with established software engineering practices. Problem:…

Software Engineering · Computer Science 2025-07-02 Filipe Fernandes , Cláudia Werner

The rapid proliferation of artificial intelligence (AI) models and methods presents growing challenges for research software engineers and researchers who must select, integrate, and maintain appropriate models within complex research…