Journal of chemical information and modeling
Sep 12, 2025
Multielement high-entropy carbides (HECs) provide many opportunities for HECs to obtain optimal combinations of various properties, e.g., high strength and high flexibility, leading to high toughness. However, the multielements significantly increase...
Journal of chemical information and modeling
Sep 12, 2025
A carcinogenicity assessment of possibly carcinogenic chemicals (International Agency for Research on Cancer: IARC class 2B) was conducted using a consensus framework constructed from three complementary machine learning models: BiLSTM with MACCS fin...
Counterfeit drugs are a global issue that has a serious impact on patient morbidity and mortality. Driven by nonspecific cross-reactivity, sensor arrays enable the concurrent discrimination of structurally related drug molecules. Nevertheless, rapidl...
BACKGROUND: Clear cell renal cell carcinoma represents the most prevalent histological subtype of renal malignancy Emerging evidence underscores the critical involvement of mitochondrial dysfunction in oncogenesis and tumor progression. In this study...
The lack of effective optimization strategies hinders the optimal performance of paper-based microfluidic analytical devices (μPADs). In this work, a Machine Learning-driven Computer vision-BP Neural Networks-Genetic Algorithm-based Cyclic Optimizing...
Artificial intelligence (AI) has the potential to transform nanoparticle development for drug delivery; however, existing strategies typically optimize either material selection or component ratios in isolation. To enable simultaneous optimization of...
Ultrafine particles (UFP, < 100 nm) are abundantly emitted by aircraft, but quantifying their contributions to ambient particle number concentrations (PNC) is challenging due to confounding from local traffic and complex interactions between aircraf...
Extensive investigations into the increasingly severe contamination of perfluoroalkyl and polyfluoroalkyl substances (PFAS) in groundwater are currently causing high costs and long duration. Machine learning provides useful tools for predicting the o...
The transfection potency and biological fate of gene-loaded lipid nanoparticles (LNPs) are often determined by their morphological and physicochemical properties. Cryogenic-electron microscopy (cryo-EM) remains the most effective tool to analyze LNP ...
Journal of chemical information and modeling
Sep 11, 2025
Machine Learning (ML) methods that relate molecular structure to properties are frequently proposed as in silico surrogates for expensive or time-consuming experiments. In small molecule drug discovery, such methods inform high-stakes decisions like ...
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