Computational modeling toward full chain of polypropylene production: From molecular to industrial scale
Since polypropylene was synthesized in 1954, tremendous breakthroughs have been
achieved in transferring polypropylene from a discovery in the laboratory to an …
achieved in transferring polypropylene from a discovery in the laboratory to an …
Generalizing property prediction of ionic liquids from limited labeled data: a one-stop framework empowered by transfer learning
Ionic liquids (ILs) could find use in almost every chemical process due to their wide spectrum
of unique properties. The crux of the matter lies in whether a task-specific IL selection from …
of unique properties. The crux of the matter lies in whether a task-specific IL selection from …
A deep learning-based framework towards inverse green solvent design for extractive distillation with multi-index constraints
Abstracts Despite the popularity and efficiency of group contribution methods in computer-
aided molecular design applications, their accuracy is sometimes limited due to the inability …
aided molecular design applications, their accuracy is sometimes limited due to the inability …
Multi-output ensemble deep learning: A framework for simultaneous prediction of multiple electrode material properties
The development of new electrode materials plays an important role in enhancing the
performance of batteries. Machine learning can provide powerful support for discovering …
performance of batteries. Machine learning can provide powerful support for discovering …
[HTML][HTML] Application of interpretable group-embedded graph neural networks for pure compound properties
ARN Aouichaoui, F Fan, J Abildskov, G Sin - Computers & Chemical …, 2023 - Elsevier
The ability to evaluate pure compound properties of various molecular species is an
important prerequisite for process simulation in general and in particular for computer-aided …
important prerequisite for process simulation in general and in particular for computer-aided …
Treat molecular linear notations as sentences: accurate quantitative structure–property relationship modeling via a natural language processing approach
Quantitative structure–property relationship (QSPR) modeling is an implementation for
estimating molecular properties based on structural information, which is widely applied in …
estimating molecular properties based on structural information, which is widely applied in …
A new Correlation-Similarity Conjoint Algorithm for developing Encoder-Decoder based deep learning multi-step prediction model of chemical process
Y Li, H Cao, X Wang, Z Yang, N Li, W Shen - Chemical Engineering …, 2024 - Elsevier
As an important procedure for the multi-step modeling of chemical process, the feature
selection approach for unequal-length process variable series is frequently studied based …
selection approach for unequal-length process variable series is frequently studied based …
A Systematic Review on Intensifications of Artificial Intelligence Assisted Green Solvent Development
H Wen, S Nan, D Wu, Q Sun, Y Tong… - Industrial & …, 2023 - ACS Publications
Solvents are indispensable components of chemical processes, and the application of
ecofriendly, safe, and efficient solvents is vital for building green chemical processes …
ecofriendly, safe, and efficient solvents is vital for building green chemical processes …
An Interpretable Solute–Solvent Interactive Attention Module Intensified Graph-Learning Architecture toward Enhancing the Prediction Accuracy of an Infinite Dilution …
D Wu, Z Zhu, J Zhang, H Wen, S Jin… - Industrial & Engineering …, 2024 - ACS Publications
The infinite dilution activity coefficient (γ∞) is a significant thermodynamic property for phase
equilibrium prediction. Herein, a solute–solvent interactive attention module is proposed to …
equilibrium prediction. Herein, a solute–solvent interactive attention module is proposed to …
Two-sided matching decision-making model for complex product system based on life-cycle sustainability assessment
P Jiang, S Guo, B Du, J Guo - Expert Systems with Applications, 2022 - Elsevier
Since the different matching schemes between manufacturing tasks and services have a
great influence on the life cycle sustainability of complex product system (CoPS), the …
great influence on the life cycle sustainability of complex product system (CoPS), the …