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Effective disease treatment often requires precise control of the release of the active pharmaceutical ingredient (API). In this work, we present a computational inverse design approach to determine the optimal drug composition that yields…

Computational Engineering, Finance, and Science · Computer Science 2025-07-23 Rabia Altunay , Jarkko Suuronen , Eero Immonen , Lassi Roininen , Jari Hämäläinen

Background: Children are frequently prescribed medication off-label, meaning there has not been sufficient testing of the medication to determine its safety or effectiveness. The main reason this safety knowledge is lacking is due to…

Machine Learning · Computer Science 2014-09-03 Jenna M. Reps , Jonathan M. Garibaldi , Uwe Aickelin , Daniele Soria , Jack E. Gibson , Richard B. Hubbard

There is abundant interest in assessing the joint effects of multiple exposures on human health. This is often referred to as the mixtures problem in environmental epidemiology and toxicology. Classically, studies have examined the adverse…

Applications · Statistics 2024-05-31 Shounak Chattopadhyay , Stephanie M. Engel , David Dunson

Polypharmacy, most often defined as the simultaneous consumption of five or more drugs at once, is a prevalent phenomenon in the older population. Some of these polypharmacies, deemed inappropriate, may be associated with adverse health…

Machine Learning · Computer Science 2023-04-06 Alexandre Larouche , Audrey Durand , Richard Khoury , Caroline Sirois

With the advancements in Artificial intelligence (AI) and the accumulation of healthrelated big data, it has become increasingly feasible and commonplace to leverage machine learning technologies to analyze clinical and omics metadata to…

Genomics · Quantitative Biology 2022-04-14 Attayeb Mohsen , Lokesh P. Tripathi , Kenji Mizuguchi

The rapid evolution of cyber threats has outpaced traditional detection methodologies, necessitating innovative approaches capable of addressing the adaptive and complex behaviors of modern adversaries. A novel framework was introduced,…

Cryptography and Security · Computer Science 2025-08-11 Ignatius Rollere , Caspian Hartsfield , Seraphina Courtenay , Lucian Fenwick , Aurelia Grunwald

Medicinal synergy prediction is a powerful tool in drug discovery and development that harnesses the principles of combination therapy to enhance therapeutic outcomes by improving efficacy, reducing toxicity, and preventing drug resistance.…

Computational Engineering, Finance, and Science · Computer Science 2024-11-26 Jiawei Wu , Jun Wen , Mingyuan Yan , Anqi Dong , Shuai Gao , Ren Wang , Can Chen

We propose an end-to-end model to predict drug-drug interactions (DDIs) by employing graph-augmented convolutional networks. And this is implemented by combining graph CNN with an attentive pooling network to extract structural relations…

Machine Learning · Computer Science 2025-07-01 Yi Zhong , Xueyu Chen , Yu Zhao , Xiaoming Chen , Tingfang Gao , Zuquan Weng

Matched case-control studies are commonly employed in epidemiological research for their convenience and efficiency. Analysis of secondary outcomes can yield valuable insights into biological pathways and help identify genetic variants of…

Methodology · Statistics 2026-02-24 Shanshan Liu , Guoqing Diao

Bringing a novel drug from the original idea to market typically requires more than ten years and billions of dollars. To alleviate the heavy burden, a natural idea is to reuse the approved drug to treat new diseases. The process is also…

Machine Learning · Computer Science 2024-07-03 Yingzhou Lu , Yaojun Hu , Chenhao Li

Traffic conflict detection is essential for proactive road safety by identifying potential collisions before they occur. Existing methods rely on surrogate safety measures tailored to specific interactions (e.g., car-following,…

Robotics · Computer Science 2024-12-24 Yiru Jiao , Simeon C. Calvert , Sander van Cranenburgh , Hans van Lint

Adverse Drug Event (ADE) extraction models can rapidly examine large collections of social media texts, detecting mentions of drug-related adverse reactions and trigger medical investigations. However, despite the recent advances in NLP, it…

Computation and Language · Computer Science 2021-09-27 Simone Scaboro , Beatrice Portelli , Emmanuele Chersoni , Enrico Santus , Giuseppe Serra

Drug Side-Effects (DSEs) have a high impact on public health, care system costs, and drug discovery processes. Predicting the probability of side-effects, before their occurrence, is fundamental to reduce this impact, in particular on drug…

Quantitative Methods · Quantitative Biology 2022-02-17 Pietro Bongini , Franco Scarselli , Monica Bianchini , Giovanna Maria Dimitri , Niccolò Pancino , Pietro Liò

With the rapid development of high-throughput technologies, parallel acquisition of large-scale drug-informatics data provides huge opportunities to improve pharmaceutical research and development. One significant application is the purpose…

Machine Learning · Computer Science 2018-10-03 Lingwei Xie , Song He , Shu Yang , Boyuan Feng , Kun Wan , Zhongnan Zhang , Xiaochen Bo , Yufei Ding

Drug overdose has become a public health crisis in the United States with devastating consequences. However, most of the drug overdose incidences are the consequence of recitative polysubstance usage over a defined period of time which can…

Artificial Intelligence · Computer Science 2022-04-13 Vaishali Mahipal , Mohammad Arif Ul Alam

The pharmaceutical industry is plagued by the problem of side effects that can occur anytime a prescribed medication is ingested. There has been a recent interest in using the vast quantities of medical data available in longitudinal…

Computational Engineering, Finance, and Science · Computer Science 2014-09-22 Jenna Reps , Jonathan M. Garibaldi , Uwe Aickelin , Daniele Soria , Jack E. Gibson , Richard B. Hubbard

With increasing interest in adaptive clinical trial designs, challenges are present to drug supply chain management which may offset the benefit of adaptive designs. Thus, it is necessary to develop an optimization tool to facilitate the…

Applications · Statistics 2023-10-16 Jincheng Pang , Hong Yan , Zoe Hua

Testing procedures for predictive regressions with lagged autoregressive variables imply a suboptimal inference in presence of small violations of ideal assumptions. We propose a novel testing framework resistant to such violations, which…

Statistical Finance · Quantitative Finance 2016-12-16 Lorenzo Camponovo , Olivier Scaillet , Fabio Trojani

Predicting and discovering drug-drug interactions (DDIs) using machine learning has been studied extensively. However, most of the approaches have focused on text data or textual representation of the drug structures. We present the first…

Machine Learning · Computer Science 2021-03-22 Devendra Singh Dhami , Siwen Yan , Gautam Kunapuli , David Page , Sriraam Natarajan

There is wide interest in studying how the distribution of a continuous response changes with a predictor. We are motivated by environmental applications in which the predictor is the dose of an exposure and the response is a health…

Methodology · Statistics 2018-05-10 Antonio Canale , Daniele Durante , David Dunson