This review explores state of the art machine learning and deep learning models for peptide property prediction in mass spectrometry-based proteomics, including, but not limited to, models for predicting digestibility, retention time, charge state di...
Journal of chemical information and modeling
Apr 10, 2025
This study focuses on predicting the heat capacity of pure liquid-phase ionic liquids (ILs) using machine learning models from various categories, including support vector machines, instance-based learning, ensemble learning, and neural networks, wit...
Journal of chemical theory and computation
Apr 10, 2025
This work introduces LEGOLAS, a fully open source TorchANI-based neural network model designed to predict NMR chemical shifts for protein backbone atoms (N, Cα, Cβ, C', HN, Hα). LEGOLAS has been designed to be fast without loss of accuracy, as our mo...
The future of drug discovery may be artificial intelligence (AI), but its present is not. AI is in its infancy in the field. To help AI mature, developers need nonproprietary, open, large, high-quality datasets to train and validate models, managed b...
Ovarian cancer surgery requires multiple radical resections with a high risk of complications. The aim of this single-centre, retrospective study was to determine the best method for predicting Clavien-Dindo grade ≥ III complications using machine l...
Introducción: la ideación suicida es el pensamiento de autoeliminación no siempre reportada por los pacientes en test de depresión. El objetivo fue identificar y analizar síntomas depresivos del cuestionario de salud del paciente-9 asociados a ideaci...
BACKGROUND: Portal vein system thrombosis (PVST) is a common and potentially life-threatening complication following splenectomy plus pericardial devascularisation (SPDV) in patients with cirrhosis and portal hypertension. Early prediction of PVST is...
BMC medical informatics and decision making
Apr 10, 2025
BACKGROUND: The flexible ureteroscopy lithotripsy (F-URL) is an important treatment for upper urinary tract stones. However, urolithiasis, surgical procedures, and catheter placement are risk factors for fungal infections. Our study aimed to construc...
BACKGROUND: Globally, 27% of ever-partnered women aged 15-49 have experienced physical, sexual, or intimate partner violence at least once in their lifetime. In Saudi Arabia, domestic violence (DV) remains a concern despite cultural and economic adva...
BACKGROUND: To evaluate the effectiveness of machine learning (ML) models in predicting the occurrence of retinopathy of prematurity (ROP) and treatment need.
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