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De novo drug design as GPT language modeling: large chemistry models with supervised and reinforcement learning
In recent years, generative machine learning algorithms have been successful in designing innovative drug-like molecules. SMILES is a sequence-like...
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Optimizing Drilling Reagent Concentrations Based on Gums through Mathematical Modeling Methods
AbstractThe article focuses on mathematical modeling when using biopolymer reagents based on gums, produced by various manufactures through enzymatic...
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Chemometric Modeling of Emerging Materials for the Removal of Environmental Pollutants
Widespread usage of pharmaceuticals, personal care productsPersonal care products (PPCPsPharmaceuticals and personal care products (PPCPs)), and...
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Role of Oxygen in PECVD Carbon Nanotubes Growth: Experiments and Modeling
We investigate by modeling supported by experiments the role of oxygen in carbon nanotubes (CNT) growth by plasma enhanced chemical vapor deposition...
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Computational Modeling and Optimization Strategies for Biohydrogen Production
Biohydrogen has gained recognition as a promising and clean alternative energy source. However, this promising technology faces challenges in terms...
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Identification Novel Salty-Enhancing Peptides from Sea Cucumber Collagen: AlphaFold2 Modeling and Molecular Simulation
Increasing consumer demand for healthier and tastier food options has spurred interest in identifying novel salty-enhancing peptides. This study...
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Pharmacokinetic–Pharmacodynamic Modeling and Simulation in Clinical Practice and Studies
The past decade has seen a revival of the use of modeling and simulation of pharmacokinetics and pharmacodynamics in clinical practice. This resulted...
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Biomethane production using goat manure and cheese whey: statistical analysis of the effect of mixture composition
Lignocellulosic biomass and agricultural residues rich in carbohydrates, lipids, and proteins are promising sources for renewable energy production,...
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Comparative study of evolutionary machine learning approaches to simulate the rheological characteristics of polybutylene succinate (PBS) utilized for fused deposition modeling (FDM)
Polymer filament fabrication and its printability are influenced significantly by rheological behavior. This influence can pose a significant...
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Turbulent Hydrogen Flames: Physics and Modeling Implications
Hydrogen exhibits special burning characteristics such as fast laminar and, thereby, turbulent flame speed, and a wide flammability limit. Because of...
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Current Status in PBPK Modeling
Physiologically based pharmacokinetic (PBPK) modeling is a mathematical approach that integrates the intrinsic pharmacokinetic properties of a drug...
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Electrode impedance modeling based on XGboost algorithm for analyzing the antioxidant properties of juice
This study presents a novel approach integrating electrochemical impedance spectroscopy with an XGBoost algorithm for analyzing antioxidant...
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Probabilistic Multiscale Modeling of Fracture in Heterogeneous Materials and Structures
AbstractThe probabilistic aspects of multiscale modeling of the fracture of heterogeneous structures are considered. An approach combining...
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QSAR and Molecular Modeling Studies of HIV Protease Inhibitors
Acquired immunodeficiency syndrome (AIDS) and its related disorders, caused by retrovirus human immunodeficiency virus (HIV) are a major health...
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Modeling of Elastic Properties of Twisted Polyester Textile Threads
Modeling of the elastic properties of twisted polyester textile threads was studied. A decrease of the degree of twisting of the textile threads in...
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Modeling and multi-objective optimization of parameters in fabrication and performance analysis of polyvinylidene fluoride spiral-wound membrane modules
Membranes are extensively used in scientific and industrial applications for separation and filtration because of their soaring thermostability,...
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Determination of Statistical Relationships of Quantities Characterizing Performance Properties of Fibers for Production of Reinforcing Components of Composite Materials
The article is devoted to determination of statistical relationships between the structural parameters and the characteristics of the strength...
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A comparative study of cubic UAT and cubic UAH tension B-splines DQM for convection-diffusion equation: a statistical validation
In this work, two numerical techniques are compared for solving one and two-dimensional convection-diffusion equations. First technique is referred...
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Improvement of pear slices drying by pretreatments and microwave-assisted convective drying method: drying characteristics, modeling of artificial neural network, principal component analysis of quality parameters
The drying process has been widely used for the preservation of foodstuffs. Among the drying methods, convective drying is frequently preferred....
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Evaluation of the Degree of Reliability of Mathematical Modeling and Prediction of Viscoelastic-Plastic Processes of Polymeric Textile Materials
Issues with evaluation of the degree of reliability of the mathematical modeling and prediction of viscoelastic and plastic processes of polymeric...
