AIMC Topic: Catalysis
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Machine Learning for Reaction Performance Prediction in Allylic Substitution Enhanced by Automatic Extraction of a Substrate-Aware Descriptor.
Journal of chemical information and modeling
Jan 2, 2025
Despite remarkable advancements in the organic synthesis field facilitated by the use of machine learning (ML) techniques, the prediction of reaction outcomes, including yield estimation, catalyst optimization, and mechanism identification, continues...
Design and performance analysis of multi-enzyme activity-doped nanozymes assisted by machine learning.
Colloids and surfaces. B, Biointerfaces
Dec 19, 2024
Traditional design approaches for nanozymes typically rely on empirical methods and trial-and-error, which hampers systematic optimization of their structure and performance, thus limiting the efficiency of developing innovative nanozymes. This study...
MGT: Machine Learning Accelerates Performance Prediction of Alloy Catalytic Materials.
Journal of chemical information and modeling
Dec 19, 2024
The application of deep learning technology in the field of materials science provides a new method for predicting the adsorption energy of high-performance alloy catalysts in hydrogen evolution reactions and material discovery. The activity and sele...
Based on T.E.S.T toxicity prediction and machine learning to forecast toxicity dynamics in the photocatalytic degradation of tetracycline.
Physical chemistry chemical physics : PCCP
Nov 13, 2024
The integration of photocatalysis and biological treatment provides an effective strategy for controlling antibiotic contamination, which requires precise monitoring of toxicity changes during the photocatalytic process. In this study, nanoscale TiO ...
Innovations in plastic remediation: Catalytic degradation and machine learning for sustainable solutions.
Journal of contaminant hydrology
Oct 24, 2024
Plastic pollution is an extreme environmental threat, necessitating novel restoration solutions. The present investigation investigates the integration of machine learning (ML) techniques with catalytic degradation processes to improve plastic waste ...
Cuprospinel decorated biopolymer functionalized CNFs based electrocatalytic platform integrated with grid search optimized neural network for detection of vital amino acid in beverages.
Food chemistry
Oct 5, 2024
An electrocatalytic platform based on a novel nanocomposite integrated with a grid search-optimized neural network (GSNN) was proposed for intelligent sensing of tryptophan. The cuprospinel-decorated chitosan-functionalized carbon nanofibers (CuFeO/C...
Task decomposition strategy based on machine learning for boosting performance and identifying mechanisms in heterogeneous activation of peracetic acid process.
Water research
Sep 26, 2024
Heterogeneous activation of peracetic acid (PAA) process is a promising method for removing organic pollutants from water. Nevertheless, this process is constrained by several complex factors, such as the selection of catalysts, optimization of react...
Smartphone-Assisted Nanozyme Colorimetric Sensor Array Combined "Image Segmentation-Feature Extraction" Deep Learning for Detecting Unsaturated Fatty Acids.
ACS sensors
Sep 19, 2024
Conventional methods for detecting unsaturated fatty acids (UFAs) pose challenges for rapid analyses due to the need for complex pretreatment and expensive instruments. Here, we developed an intelligent platform for facile and low-cost analysis of UF...
Preparation of Multistage Pore TS-1 with Enhanced Photocatalytic Activity, Including Process Studies and Artificial Neural Network Modeling for Synergy Assessment.
Langmuir : the ACS journal of surfaces and colloids
Sep 6, 2024
Antibiotic residues have been found in several aquatic ecosystems as a result of the widespread use of antibiotics in recent years, which poses a major risk to both human health and the environment. At present, photocatalytic degradation is the most ...
Machine learning based-model to predict catalytic performance on removal of hazardous nitrophenols and azo dyes pollutants from wastewater.
International journal of biological macromolecules
Aug 14, 2024
To maintain human health and purity of drinking water, it is crucial to eliminate harmful chemicals such as nitrophenols and azo dyes, considering their natural presence in the surroundings. In this particular research study, the application of machi...
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