Results 201 to 210 of about 1,813,277 (247)
Learning regime‐dependent governing equations: A symbolic decision tree approach
AIChE Journal, EarlyView.Abstract Many chemical engineering systems are governed by mechanisms that switch across operating regimes, making the data‐driven discovery of regime‐dependent governing equations essential for predictive modeling, optimization, and control. We propose symbolic decision trees for the data‐driven discovery of regime‐dependent governing equations.
Ilias Mitrai +2 more
wiley +1 more source
AIChE Journal, EarlyView.ABSTRACT Conceptual process design combines discrete configuration choices with continuous operating decisions, often yielding difficult mixed‐integer nonlinear or simulation‐based optimization problems. This work presents an exploratory computational assessment of Ising‐based solvers, simulated annealing, quantum annealing, and entropy computing, as ...
Yirang Park, David E. Bernal Neira
wiley +1 more source
Machine learning driven many‐objective moving horizon scheduling optimization
AIChE Journal, EarlyView.Abstract Industrial electrification can decarbonize chemical manufacturing, but it exposes operations to volatile electricity prices and carbon intensities. This work develops a machine learning‐enhanced many‐objective moving horizon scheduling framework that predicts objective correlation groupings from 48‐hour price and emission‐intensity profiles ...
Hongxuan Wang, Andrew Allman
wiley +1 more source
AIChE Journal, EarlyView.Abstract Despite the growing use of ML in chemical engineering, the catalytic conversion of sulfur dioxide (SO2) to sulfur trioxide (SO3) remains underexplored from a data‐driven modeling perspective. This study evaluates an integrated workflow for literature‐derived SO2 oxidation data, combining data curation, preprocessing assessment, machine ...
Farough Agin +2 more
wiley +1 more source
Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion
Advanced Intelligent Discovery, EarlyView.This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia +1 more
wiley +1 more source
Embedded Morgan Fingerprints for More Efficient Molecular Property Predictions With Machine Learning
Advanced Intelligent Discovery, EarlyView.High dimensionality of Morgan fingerprints causes overfitting and slow training. Embedded Morgan Fingerprint (eMFP) compresses this encoding while keeping key structural information intact. Tested on five regression models across three databases for HOMO–LUMO gap prediction, eMFP outperforms standard fingerprints, training faster on large, high ...
Emilio Nuñez‐Andrade +4 more
wiley +1 more source
Harnessing Digital Microstructure for Simulation‐Guided Optimization of Permanent Magnets
Advanced Intelligent Discovery, EarlyView.An experimental‐to‐computational workflow is presented that transforms experimental 3D focused ion beam‐scanning electron microscopy data into a simulation‐ready digital microstructure for multiphase functional materials. Using heavy‐rare‐earth‐free Nd–Fe–B magnets as a model system, the approach quantifies grain connectivity across complex secondary ...
Nikita Kulesh +4 more
wiley +1 more source
Harnessing Machine Learning to Understand and Design Disordered Solids
Advanced Intelligent Discovery, EarlyView.This review maps the dynamic evolution of machine learning in disordered solids, from structural representations to generative modeling. It explores how deep learning and model explainability transform property prediction into profound physical insight.
Muchen Wang, Yue Fan
wiley +1 more source
Advanced Intelligent Discovery, EarlyView.A machine learning framework simultaneously predicts four critical properties of monomers for emulsion polymerization: propagation rate constant, reactivity ratios, glass transition temperature, and water solubility. These tools can be used to systematically identify viable bio‐based monomer pairs as replacements for conventional formulations, with ...
Kiarash Farajzadehahary +1 more
wiley +1 more source
The Phylogenetic Structure of β -diversity: Covariance Matrix Sparsification of Critical Beta-splitting Trees. [PDF]
Bull Math BiolSvihla SP, Lladser ME.
europepmc +1 more source