Journal of environmental sciences (China)
39003045
Arsenic (As) pollution in soils is a pervasive environmental issue. Biochar immobilization offers a promising solution for addressing soil As contamination. The efficiency of biochar in immobilizing As in soils primarily hinges on the characteristics...
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...
Activated hazelnut shell (HSAC), an organic waste, was utilized for the adsorptive removal of Congo red (CR) dye from aqueous solutions, and a modelling study was conducted using artificial neural networks (ANNs). The structure and characteristic fun...
Chromatographic separation processes are most often modeled in the form of partial differential equations (PDEs) to describe the complex adsorption equilibria and kinetics. However, identifying parameters in such a model requires substantial computat...
The screening and design of "green" biochar materials with high adsorption capacity play a pivotal role in promoting the sustainable treatment of Cd(II)-containing wastewater. In this study, six typical machine learning (ML) models, namely Linear Reg...
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
39007724
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, ...
Journal of chemical information and modeling
38982757
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...
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...
IEEE/ACM transactions on computational biology and bioinformatics
38767997
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...