AIMC Topic: Machine Learning

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How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms.

Current opinion in structural biology
Molecular simulations are an essential asset in the first steps of drug design campaigns. However, the requirement of high-throughput limits applications mainly to qualitative approaches with low computational cost, but also low accuracy. Unlocking t...

Development and Internal Validation of a Multivariable Prediction Model for Mortality After Hip Fracture with Machine Learning Techniques.

Calcified tissue international
In order to estimate the likelihood of 1, 3, 6 and 12 month mortality in patients with hip fractures, we applied a variety of machine learning methods using readily available, preoperative data. We used prospectively collected data from a single univ...

Exploring the potential of machine learning in gynecological care: a review.

Archives of gynecology and obstetrics
Gynecological health remains a critical aspect of women's overall well-being, with profound implications for maternal and reproductive outcomes. This comprehensive review synthesizes the current state of knowledge on four pivotal aspects of gynecolog...

The value of CT radiomics combined with deep transfer learning in predicting the nature of gallbladder polypoid lesions.

Acta radiologica (Stockholm, Sweden : 1987)
BACKGROUND: Computed tomography (CT) radiomics combined with deep transfer learning was used to identify cholesterol and adenomatous gallbladder polyps that have not been well evaluated before surgery.

Biomolecular Adsorption on Nanomaterials: Combining Molecular Simulations with Machine Learning.

Journal of chemical information and modeling
Adsorption free energies of 32 small biomolecules (amino acids side chains, fragments of lipids, and sugar molecules) on 33 different nanomaterials, computed by the molecular dynamics - metadynamics methodology, have been analyzed using statistical m...

Predictive modeling for early detection of biliary atresia in infants with cholestasis: Insights from a machine learning study.

Computers in biology and medicine
Cholestasis, characterized by the obstruction of bile flow, poses a significant concern in neonates and infants. It can result in jaundice, inadequate weight gain, and liver dysfunction. However, distinguishing between biliary atresia (BA) and non-bi...

Mapping Blood Lead Levels in China during 1980-2040 with Machine Learning.

Environmental science & technology
Lead poisoning is globally concerning, yet limited testing hinders effective interventions in most countries. We aimed to create annual maps of county-specific blood lead levels in China from 1980 to 2040 using a machine learning model. Blood lead da...

SubGE-DDI: A new prediction model for drug-drug interaction established through biomedical texts and drug-pairs knowledge subgraph enhancement.

PLoS computational biology
Biomedical texts provide important data for investigating drug-drug interactions (DDIs) in the field of pharmacovigilance. Although researchers have attempted to investigate DDIs from biomedical texts and predict unknown DDIs, the lack of accurate ma...

Machine learning for predicting Chagas disease infection in rural areas of Brazil.

PLoS neglected tropical diseases
INTRODUCTION: Chagas disease is a severe parasitic illness that is prevalent in Latin America and often goes unaddressed. Early detection and treatment are critical in preventing the progression of the illness and its associated life-threatening comp...

Identification and validation of potential diagnostic signature and immune cell infiltration for HIRI based on cuproptosis-related genes through bioinformatics analysis and machine learning.

Frontiers in immunology
BACKGROUND AND AIMS: Cuproptosis has emerged as a significant contributor in the progression of various diseases. This study aimed to assess the potential impact of cuproptosis-related genes (CRGs) on the development of hepatic ischemia and reperfusi...