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Developing therapeutics is a lengthy and expensive process that requires the satisfaction of many different criteria, and AI models capable of expediting the process would be invaluable. However, the majority of current AI approaches…

We aim to create a framework for transfer learning using latent factor models to learn the dependence structure between a larger source dataset and a target dataset. The methodology is motivated by our goal of building a risk-assessment…

Machine Learning · Statistics 2016-12-05 Elizabeth C Lorenzi , Zhifei Sun , Erich Huang , Ricardo Henao , Katherine A Heller

Causal inference methods are widely applied in the fields of medicine, policy, and economics. Central to these applications is the estimation of treatment effects to make decisions. Current methods make binary yes-or-no decisions based on…

Machine Learning · Computer Science 2020-04-24 Will Y. Zou , Smitha Shyam , Michael Mui , Mingshi Wang , Jan Pedersen , Zoubin Ghahramani

Physiologically Based Pharmacokinetic (PBPK) modeling is a key tool in drug development for predicting drug concentration dynamics across organs. Traditional PBPK approaches rely on ordinary differential equations with simplifying…

Machine Learning · Computer Science 2026-01-06 Su Liu , Xin Hu , Shurong Wen , Chengyi Chen , Jiaqi Liu , Lanruo Wang , Jiexi Xu

Deep neural networks trained for predicting cellular events from DNA sequence have become emerging tools to help elucidate the biological mechanism underlying the associations identified in genome-wide association studies. To enhance the…

Machine Learning · Computer Science 2022-09-27 Mohammad Shiri , Jiangwen Sun

Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving high data fidelity in virtual high throughput screening (VHTS). Nevertheless, most VHTS is carried out…

Chemical Physics · Physics 2022-01-13 Chenru Duan , Daniel B. K. Chu , Aditya Nandy , Heather J. Kulik

In traditional machine learning techniques, the degree of closeness between true and predicted values generally measures the quality of predictions. However, these learning algorithms do not consider prescription problems where the…

Machine Learning · Computer Science 2021-01-05 Mehmet Kolcu , Alper E. Murat

This article conducts a large dimensional study of a simple yet quite versatile classification model, encompassing at once multi-task and semi-supervised learning, and taking into account uncertain labeling. Using tools from random matrix…

Machine Learning · Statistics 2024-02-22 Victor Leger , Romain Couillet

A learning task, understood as the problem of fitting a parametric model from supervised data, fundamentally requires the dataset to be large enough to be representative of the underlying distribution of the source. When data is limited,…

Machine Learning · Computer Science 2025-11-18 Leopoldo Agorio , Juan Cerviño , Miguel Calvo-Fullana , Alejandro Ribeiro , Juan Andrés Bazerque

Randomized clinical trials are the gold standard for analyzing treatment effects, but high costs and ethical concerns can limit recruitment, potentially leading to invalid inferences. Incorporating external trial data with similar…

Methodology · Statistics 2024-09-09 Yujia Gu , Hanzhong Liu , Wei Ma

A comprehensive pharmaceutical recommendation system was designed based on the patients and drugs features extracted from Drugs.com and Druglib.com. First, data from these databases were combined, and a dataset of patients and drug…

The key to success in machine learning (ML) is the use of effective data representations. Traditionally, data representations were hand-crafted. Recently it has been demonstrated that, given sufficient data, deep neural networks can learn…

Machine Learning · Computer Science 2018-11-09 Ivan Olier , Oghenejokpeme I. Orhobor , Joaquin Vanschoren , Ross D. King

Biomedical data are widely accepted in developing prediction models for identifying a specific tumor, drug discovery and classification of human cancers. However, previous studies usually focused on different classifiers, and overlook the…

Quantitative Methods · Quantitative Biology 2019-11-05 Shigang Liu , Jun Zhang , Yang Xiang , Wanlei Zhou , Dongxi Xiang

As the size of accessible compound libraries expands to over 10 billion, the need for more efficient structure-based virtual screening methods is emerging. Different pre-screening methods have been developed for rapid screening, but there…

Biomolecules · Quantitative Biology 2025-03-07 Seonghwan Seo , Woo Youn Kim

This study addresses the challenge of accurately identifying multi-task contention types in high-dimensional system environments and proposes a unified contention classification framework that integrates representation transformation,…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-01-29 Xiao Yang , Yinan Ni , Yuqi Tang , Zhimin Qiu , Chen Wang , Tingzhou Yuan

DCE-MRI provides information about vascular permeability and tissue perfusion through the acquisition of pharmacokinetic parameters. However, traditional methods for estimating these pharmacokinetic parameters involve fitting tracer kinetic…

Image and Video Processing · Electrical Eng. & Systems 2023-06-08 Gyutaek Oh , Won-Jin Moon , Jong Chul Ye

Transfer learning is a popular practice in deep neural networks, but fine-tuning of large number of parameters is a hard task due to the complex wiring of neurons between splitting layers and imbalance distributions of data in pretrained…

Machine Learning · Computer Science 2017-10-23 Arash Shahriari

Dynamic positron emission tomography imaging (dPET) provides temporally resolved images of a tracer enabling a quantitative measure of physiological processes. Voxel-wise physiologically-based pharmacokinetic (PBPK) modeling of the time…

Image and Video Processing · Electrical Eng. & Systems 2023-05-19 Francesca De Benetti , Walter Simson , Magdalini Paschali , Hasan Sari , Axel Romiger , Kuangyu Shi , Nassir Navab , Thomas Wendler

Multi-task learning is frequently used to model a set of related response variables from the same set of features, improving predictive performance and modeling accuracy relative to methods that handle each response variable separately.…

Methodology · Statistics 2023-08-11 Snigdha Panigrahi , Natasha Stewart , Chandra Sekhar Sripada , Elizaveta Levina

Transfer learning approaches have shown to significantly improve performance on downstream tasks. However, it is common for prior works to only report where transfer learning was beneficial, ignoring the significant trial-and-error required…

Machine Learning · Computer Science 2022-09-09 Alexander Pugantsov , Richard McCreadie