The journal of physical chemistry letters
Apr 13, 2026
We report a data-driven framework that integrates density functional theory (DFT) with machine learning (ML) to elucidate the reaction mechanism and guide catalyst optimization in the DAP-catalyzed reductive asymmetric aza-Mislow-Evans reaction. DFT ... read more
BACKGROUND: Rheumatoid arthritis (RA) is a chronic autoimmune disease that can cause significant disability. Early detection is vital for improving outcomes, but current diagnostic methods are costly and lack accessibility for wide-scale screening. W... read more
Analytical sciences : the international journal of the Japan Society for Analytical Chemistry
Apr 13, 2026
Predicting odors from molecular structures is a long-standing challenge in chemoinformatics, especially in cases where structurally similar compounds, such as optical isomers, exhibit distinct odor perceptions. To address this, we developed a multi-s... read more
PURPOSE: To evaluate the value of integrating habitat radiomics features and deep learning features for predicting occult lymph node metastasis (OLNM) in pancreatic ductal adenocarcinoma (PDAC). METHODS: Data from 212 eligible PDAC patients across tw... read more
Clinical research in cardiology : official journal of the German Cardiac Society
Apr 13, 2026
BACKGROUND: The prevalence of severe symptomatic aortic stenosis is increasing with population aging. Although surgical aortic valve replacement (SAVR) has traditionally been the standard treatment, transfemoral transcatheter aortic valve replacement... read more
CONTEXT: Accurate prediction of drug-target affinity (DTA) is crucial for accelerating drug discovery, but it remains a significant challenge. While deep learning methods have shown promise, many existing models struggle with representing long-range ... read more
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