AIMC Topic: Catalysis

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An efficient catalyst screening strategy combining machine learning and causal inference.

Journal of environmental management Feb 24, 2025
Due to the diversity of catalyst synthesis methods, the optimization of catalysts by traditional experimental methods have brought greater challenges. This study presents a new strategy for determining catalyst performance by substituting causal infe...
Machine Learning Catalysis
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Deep learning-driven semi-rational design in phenylalanine ammonia-lyase for enhanced catalytic efficiency.

International journal of biological macromolecules Feb 19, 2025
Phenylalanine ammonia-lyase (PAL) possesses significant potential in agriculture, industry, and the treatment of various diseases, including cancer. In particular, PAL derived from Anabaena variabilis (AvPAL) has been successfully utilized in clinica...
Kinetics Molecular Dynamics Simulation Biocatalysis Deep Learning Catalysis Mutation Anabaena variabilis Protein Engineering Phenylalanine Ammonia-Lyase
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Deep Learning-Assisted Fluorescence Single-Particle Detection of Fumonisin B Powered by Entropy-Driven Catalysis and Argonaute.

Analytical chemistry Jan 27, 2025
Timely and accurate detection of trace mycotoxins in agricultural products and food is significant for ensuring food safety and public health. Herein, a deep learning-assisted and entropy-driven catalysis (EDC)-Argonaute powered fluorescence single-p...
Aptamers, Nucleotide Biosensing Techniques Food Contamination Limit of Detection Spectrometry, Fluorescence Argonaute Proteins Fluorescence Deep Learning DNA, Single-Stranded Microspheres Catalysis Entropy Fumonisins
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Kinetics, central composite design and artificial neural network modelling of ciprofloxacin antibiotic photodegradation using fabricated cobalt-doped zinc oxide nanoparticles.

Scientific reports Jan 10, 2025
Cobalt-doped zinc oxide nanoparticles were fabricated and examined in this study as a potential photocatalyst for the antibiotic ciprofloxacin (CIPF) degradation when exposed to visible LED light. The Co-precipitation technique created Cobalt-doped z...
Photolysis Zinc Oxide Light Cobalt Ciprofloxacin Kinetics Neural Networks, Computer Anti-Bacterial Agents Nanoparticles Metal Nanoparticles 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...
Iridium Automation Allyl Compounds Machine Learning Algorithms Density Functional Theory Catalysis
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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...
Machine Learning Oxidoreductases Catalysis Density Functional Theory Nanostructures Peroxidase
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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...
Alloys Catalysis Hydrogen Machine Learning Adsorption
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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 ...
Reactive Oxygen Species Machine Learning Catalysis Tetracycline Titanium Anti-Bacterial Agents Photolysis Photochemical Processes
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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 ...
Waste Management Plastics Environmental Restoration and Remediation Machine Learning Catalysis
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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...
Solanum lycopersicum Beverages Electrodes Carbon Catalysis Neural Networks, Computer Chitosan Copper Oxidation-Reduction Tryptophan Animals Nanocomposites Electrochemical Techniques Nanofibers Fruit and Vegetable Juices Limit of Detection Biopolymers Milk
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