Group contribution methods for phase equilibrium calculations
J Gmehling, D Constantinescu… - Annual review of …, 2015 - annualreviews.org
The development and design of chemical processes are carried out by solving the balance
equations of a mathematical model for sections of or the whole chemical plant with the help …
equations of a mathematical model for sections of or the whole chemical plant with the help …
GraphXForm: Graph transformer for computer-aided molecular design with application to extraction
Generative deep learning has become pivotal in molecular design for drug discovery and
materials science. A widely used paradigm is to pretrain neural networks on string …
materials science. A widely used paradigm is to pretrain neural networks on string …
Optimal design of an efficient polyphenols extraction process for high concentrated phenols wastewater
P Cui, B Chen, S Yang, Y Qian - Journal of Cleaner Production, 2017 - Elsevier
The export phenols concentration of the current process is as high as 500–700 mg/L. Most of
them are polyphenols which easily lead to the broken down of the following biochemical …
them are polyphenols which easily lead to the broken down of the following biochemical …
Multi-fidelity graph neural networks for predicting toluene/water partition coefficients
Accurate prediction of toluene/water partition coefficients of neutral species is crucial in drug
discovery and separation processes; however, data-driven modeling of these coefficients …
discovery and separation processes; however, data-driven modeling of these coefficients …