AIMC Topic: Catalysis

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Histidine-engineered Cu-BTC nanozyme with enhanced laccase-like activity combining the machine learning for precise recognition of Beta-lactam antibiotics.

Biosensors & bioelectronics
Although nanozyme sensor arrays can simultaneously recognize multiple target substances, they are currently rarely used for identifying Beta-lactam antibiotics (BLs). This may be due to the lower catalytic performance of some nanozymes in practical a...

In-situ conversion of hemicellulose to furfural by Lewis acid-enhanced deep eutectic solvents to maintain stable pretreatment performance and trigger profitable biorefining processes.

International journal of biological macromolecules
Deep eutectic solvents (DESs) are gaining attention for lignocellulose pretreatment, yet screening methods and stable cyclic processes remain underexplored. This study compared solubility and machine learning to predict delignification, screening the...

Artificial intelligence driven platform for rapid catalytic performance assessment of nanozymes.

Scientific reports
Traditional methods for synthesizing nanozymes are often time-consuming and complex, hindering efficiency. Artificial intelligence (AI) has the potential to simplify these processes, but there are very few dedicated nanozyme databases available, limi...

Machine Learning Accelerated Discovery of Covalent Organic Frameworks for Environmental and Energy Applications.

Environmental science & technology
Covalent organic frameworks (COFs) are porous crystalline materials obtained by linking organic ligands covalently. Their high surface area and adjustable pore sizes make them ideal for a range of applications, including CO capture, CH storage, gas s...

Machine learning-based activity prediction of phenoxy-imine catalysts and its structure-activity relationship study.

Molecular diversity
This study systematically investigates the structure-activity relationships of 30 Ti-phenoxy-imine (FI-Ti) catalysts using machine learning (ML) approaches. Among the tested algorithms, XGBoost demonstrated superior predictive performance, achieving ...

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

Journal of environmental management
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...

Deep learning-driven semi-rational design in phenylalanine ammonia-lyase for enhanced catalytic efficiency.

International journal of biological macromolecules
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...

Deep Learning-Assisted Fluorescence Single-Particle Detection of Fumonisin B Powered by Entropy-Driven Catalysis and Argonaute.

Analytical chemistry
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...

Kinetics, central composite design and artificial neural network modelling of ciprofloxacin antibiotic photodegradation using fabricated cobalt-doped zinc oxide nanoparticles.

Scientific reports
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...

Machine Learning for Reaction Performance Prediction in Allylic Substitution Enhanced by Automatic Extraction of a Substrate-Aware Descriptor.

Journal of chemical information and modeling
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...