Predicting the Temperature Dependence of Surfactant CMCs Using Graph Neural Networks

1 code implementation • 6 Mar 2024 • Christoforos Brozos, Jan G. Rittig, Sandip Bhattacharya, Elie Akanny, Christina Kohlmann, Alexander Mitsos

We test the predictive quality of the model for following scenarios: i) when CMC data for surfactants are present in the training of the model in at least one different temperature, and ii) CMC data for surfactants are not present in the training, i. e., generalizing to unseen surfactants.

Graph Neural Networks for Surfactant Multi-Property Prediction

1 code implementation • 3 Jan 2024 • Christoforos Brozos, Jan G. Rittig, Sandip Bhattacharya, Elie Akanny, Christina Kohlmann, Alexander Mitsos

A key factor in the predictive ability of QSPR and GNN models is the data available for training.

Ensemble Learning Multi-Task Learning +1