Environmental monitoring and assessment
Dec 5, 2024
Caffeine, considered an emerging contaminant, serves as an indicator of anthropic influence on water resources. This research employs various modeling techniques, including Artificial Neural Networks (ANN), Random Forest (RF), and more, along with hy...
Due to its sea urchin-like structure, Schwertmannite is commonly applied for heavy metals (HMs) pollutant adsorption. The adsorption influence parameters of Schwertmannite are numerous, the traditional experimental enumeration is powerless. In recent...
IEEE/ACM transactions on computational biology and bioinformatics
Oct 9, 2024
A novel framework for designing the molecular structure of chemical compounds with a desired chemical property has recently been proposed. The framework infers a desired chemical graph by solving a mixed integer linear program (MILP) that simulates t...
Reductions in sulfur (S) atmospheric deposition in recent decades have been attributed to S deficiencies in crops. Similarly, global soil selenium (Se) concentrations were predicted to drop, particularly in Europe, due to increases in leaching attrib...
Generative deep learning models enable data-driven de novo design of molecules with tailored features. Chemical language models (CLM) trained on string representations of molecules such as SMILES have been successfully employed to design new chemical...
International journal of pharmaceutics
Aug 11, 2024
The pharmaceutical industry is increasingly drawn to the research of innovative drug delivery systems through the use of supercritical CO (scCO)-based techniques. Measuring the solubility of drugs in scCO at varying conditions is a crucial parameter ...
Journal of chemical information and modeling
Jul 15, 2024
Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficiency of predictions of molecular properties. Building on this success, ...
Quantitative Structure-Retention Relationship models were developed to identify phenolic compounds using a typical LC- system, with both UV and MS detection. A new chromatographic method was developed for the separation of fifty-two standard phenolic...
Journal of chemical information and modeling
Jul 9, 2024
Rapid and accurate calculation of acid dissociation constant (p) is crucial for designing chemical synthesis routes, optimizing catalysts, and predicting chemical behavior. Despite recent progress in machine learning, predicting solvation acidity, es...
Environmental geochemistry and health
Jun 26, 2024
This study explores nitrate reduction in aqueous solutions using carboxymethyl cellulose loaded with zero-valent iron nanoparticles (Fe-CMC). The structures of this nano-composite were characterized using various techniques. Based on the characteriza...
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