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Enhancing Activation Energy Predictions under Data Constraints Using Graph Neural Networks.
J Chem Inf Model
January 2025
Department of Chemical Engineering, National Taiwan University, No. 1, Section 4, Roosevelt Road, Taipei 10617, Taiwan.
Accurately predicting activation energies is crucial for understanding chemical reactions and modeling complex reaction systems. However, the high computational cost of quantum chemistry methods often limits the feasibility of large-scale studies, leading to a scarcity of high-quality activation energy data. In this work, we explore and compare three innovative approaches (transfer learning, delta learning, and feature engineering) to enhance the accuracy of activation energy predictions using graph neural networks, specifically focusing on methods that incorporate low-cost, low-level computational data.
View Article and Find Full Text PDF2024 White Paper on Recent Issues in Bioanalysis: Three Way-Cross Validation; Urine Clinical Analysis; Automated Methods; Regulatory Queries on Plasma Protein Binding; Automated Biospecimen Management; ELN Migration; Ultra-Sensitivity Mass Spectrometry ( - Recommendations on Advanced Strategies for Mass Spectrometry Assays, Chromatography, Sample Preparation and BMV/Regulated Bioanalysis - Regulatory Agencies' Inputs on Regulated Bioanalysis/BMV).
Bioanalysis
January 2025
US FDA, Silver Spring, MD, USA.
The 18 Workshop on Recent Issues in Bioanalysis (18 WRIB) took place in San Antonio, TX, USA on May 6-10, 2024. Over 1100 professionals representing pharma/biotech companies, CROs, and multiple regulatory agencies convened to actively discuss the most current topics of interest in bioanalysis. The 18 WRIB included 3 Main Workshops and 7 Specialized Workshops that together spanned 1 week to allow an exhaustive and thorough coverage of all major issues in bioanalysis of biomarkers, immunogenicity, gene therapy, cell therapy and vaccines.
View Article and Find Full Text PDFSperm DNA fragmentation index: limited effectiveness on predicting embryo quality in assisted reproduction technology treatments.
Reprod Biol Endocrinol
January 2025
Reproductive Medicine Center, Zhuhai Maternal and Child Health Care Hospital, 543 Ningxi Road, Zhuhai, 519000, China.
Purpose: Prior sperm DNA fragmentation index (DFI) thresholds for diagnosing male infertility and predicting assisted reproduction technology (ART) outcomes fluctuated between 15 and 30%, with no agreed standard. This study aimed to evaluate the impact of the sperm DFI on early embryonic development during ART treatments and establish appropriate DFI cut-off values.
Methods: Retrospectively analyzed 913 couple's ART cycles from 2021 to 2022, encompassing 1,476 IVF and 295 ICSI cycles, following strict criteria.
Review of upper extremity passive joint impedance identification in people with Duchenne Muscular Dystrophy.
J Neuroeng Rehabil
January 2025
Department of BioMechanical Engineering, Delft University of Technology, Mekelweg 2, Delft, 2628 CD, South-Holland, The Netherlands.
Duchenne Muscular Dystrophy (DMD) progressively leads to loss of limb function due to muscle weakness. The incurable nature of the disease shifts the focus to improving quality of life, including assistive supports to improve arm function. Over time, the passive joint impedance (Jimp) of people with DMD increases.
View Article and Find Full Text PDFPeroral Endoscopic myotomy (POEM) in pediatric achalasia: a retrospective cohort on institutional experience and quality of life.
Orphanet J Rare Dis
January 2025
Department of Pediatric Gastroenterology and Nutrition, Amsterdam UMC, Emma Children's Hospital, Vrije Universiteit, Amsterdam, The Netherlands.
Background: Achalasia is a rare esophageal motility disorder with an estimated annual incidence of 1-5/100.000 and a mean age at diagnosis > 50 years of age. Only a fraction of the patients has an onset during childhood (estimated incidence of 0.
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