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Elucidating the black-box nature of data-driven models in the adsorption of reactive red M-2BE on activated carbon and multi-walled carbon nanotubes through SHapley Additive exPlanations
The removal of reactive red M-2BE dye textile from aqueous solution was performed using multi-walled carbon nanotubes (MWCN) and powdered activated...
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3D printing lifts the lid on black box instruments
Graphical abstract
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CPSign: conformal prediction for cheminformatics modeling
Conformal prediction has seen many applications in pharmaceutical science, being able to calibrate outputs of machine learning models and producing...
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Modeling Thermolysis Macrokinetics of Complex Hydrocarbon Systems
The article considers stochastic mathematical models for thermolysis kinetics of complex oil-like hydrocarbon systems using mathematical statistics...
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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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Performance Assessment and Modeling Techniques for Domestic Solar Dryers
Solar dryers have always been criticized for their lower performances. There are numerous ways to define the performance of a solar drying system...
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Machine learning methods for modeling nanofluid flows: a comprehensive review with emphasis on compact heat transfer devices for electronic device cooling
A review of studies involving machine learning-based modeling of nanofluid flows with a specific focus on their utilization in compact heat transfer...
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Statistical modeling of polyester filament yarn evenness with respect to some melt spinning parameters
This study deals with employing central composite design (CCD) as a design of experiment (DoE) tool for finding an appropriate model representing the...
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A neural network-based production process modeling and variable importance analysis approach in corn to sugar factory
Corn to sugar process has long faced the risks of high energy consumption and thin profits. However, it’s hard to upgrade or optimize the process...
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Optimization of oil recovery from oilseed rape by cold pressing using statistical modeling
Cold pressing is frequently used to produce high-quality vegetable oils, especially from seeds with high oil content, such as rapeseeds. But, it...
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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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Computational Modeling in the Development of Antiviral Agents
As a result of the damage that viruses have done over time, humans have developed a variety of defenses against viral illnesses, such as vaccines 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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Multiscale modeling and integration of a combined cycle power plant and a two-tank thermal energy storage system with gPROMS and SimCentral
With different computational tools, simulations ranging from detailed and rigorous mathematical models to overall process plant of black box models...
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CFD modeling of a multichannel Fischer-Tropsch reactor module with microscale cooling channels: Effects of mirrored structure cooling layers
Computational fluid dynamics (CFD) modeling of a multichannel Fischer-Tropsch reactor with microscale cooling channels is addressed in this study,...
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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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Improving the performance of photovoltaic panels integrated with ultrasound and phase change materials: experimental study and CFD modeling
New phase change materials (PCMs) and ultrasound energy are used to enhance the performance of a photovoltaic (PV) panel. Design of experiment (DOE)...
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Black box dynamic modeling of Co(II) ions removal from aqueous solution using modified maghemite nanoparticles by fixed-bed column based on deep neural networks
The removal of cobalt(II) ions from an aqueous solution using a fixed-bed glass column containing modified maghemite γ-Fe 2 O 3 @SiO 2 nanoparticle was...
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Identification of apigenin-4’-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies
ContextIt is well known that antibiotic resistance is a major health hazard. To eradicate antibiotic-resistant bacterial infections, it is essential...
