Results 61 to 70 of about 11,478 (188)
Advanced Science, Volume 13, Issue 19, 2 April 2026.UHSR translates complex chemical behavior into clear and explainable equations. Applied to thin‐layer chromatography, it automatically uncovers the mathematical rules linking a molecule's structure to its polarity. This approach matches the accuracy of advanced AI while providing interpretable results, earning greater trust from chemists. The method is
Siyu Lou +4 more
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WHIM-3D-QSPR APPROACH FOR PREDICTING AQUEOUS SOLUBILITY OF CHLORINATED HYDROCARBONS
Indonesian Journal of Chemistry, 2010 The weighted holistic invariant molecular-three dimensional-quantitative structure property relationship (WHIM-3D-QSPR) approach has been applied to the study of the aqueous solubility (- log Sw) of chlorinated hydrocarbon compounds (CHC's). The obtained
Oman Zuas
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Chemistry–Methods, Volume 6, Issue 4, April 2026.Hydration free energy is essential to understanding stability and reactivity in aqueous environments. Recently, we reported a machine learning model Mole2Solv to predict experimental hydration free energies of molecules (J. Phys. Chem. Lett., 2023, 14, 1877).
Luyang Jia +4 more
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QSPR/QSAR: State-of-Art, Weirdness, the Future
Molecules, 2020 Ability of quantitative structure−property/activity relationships (QSPRs/QSARs) to serve for epistemological processes in natural sciences is discussed. Some weirdness of QSPR/QSAR state-of-art is listed.
Andrey A. Toropov, Alla P. Toropova
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A Closed‐Loop Hybrid Discovery System of Type I Photosensitizers for Hypoxic Tumor Therapy
Advanced Science, Volume 13, Issue 9, 13 February 2026.The work developed a closed‐loop hybrid discovery system to rationally design and predict high‐performance Type I PSs for hypoxic tumor therapy. 664 Potential candidates are identified from a dataset through a support vector machine (SVM) classification model, and two candidates are experimentally verified as Type I PSs, which highlighted the potential
Xia Ling +9 more
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Feature Learning applied to the Estimation of Tensile Strength at Break in Polymeric Material Design
Journal of Integrative Bioinformatics, 2016 Several feature extraction approaches for QSPR modelling in Cheminformatics are discussed in this paper. In particular, this work is focused on the use of these strategies for predicting mechanical properties, which are relevant for the design of ...
Fiorella Cravero +4 more
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Beyond Silicon: Toward Sustainable, NIR‐II, and Conformable Organic Photodiodes
Advanced Energy Materials, Volume 16, Issue 6, 11 February 2026.In this perspective, a strategic shift in organic photodetector (OPD) research is proposed: instead of the incremental advances in silicon's stronghold arena, the most impactful future for OPDs lies in addressing silicon's intrinsic limitations, i.e., detection in the longer wavelength range above silicon's coverage (>1100 nm, termed as near infrared ...
Hrisheekesh Thachoth Chandran +7 more
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Chemical Graph Theory for Property Modeling in QSAR and QSPR—Charming QSAR & QSPR
Mathematics, 2020 Quantitative structure-activity relationship (QSAR) and Quantitative structure-property relationship (QSPR) are mathematical models for the prediction of the chemical, physical or biological properties of chemical compounds.
Paulo C. S. Costa +3 more
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Rare Metals, Volume 45, Issue 2, February 2026.ABSTRACT Rare earth elements (REEs) play an irreplaceable role in modern technology and industry. However, due to the highly similar physicochemical properties among REEs, their separation remains a significant challenge. Additionally, REEs often exist in low‐concentration solutions, making efficient REE recovery an urgent task.
Miao‐Miao Huang +6 more
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Harary-Albertson index of graphs [PDF]
Contributions to Mathematics, 2021 Zhen Lin
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