LAPSE:2025.0036
Data

LAPSE:2025.0036
DIGITAL SUPPLEMENTARY MATERIAL: Comparative Analysis of PharmHGT, GCN, and GAT Models for Predicting LogCMC in Surfactants.
March 13, 2025
Predicting the critical micelle concentration (CMC) of surfactants is essential for optimizing their applications in various industries, including pharmaceuticals, detergents, and emulsions. In this study, we investigate the per-formance of graph-based machine learning models, specifically Graph Convolutional Networks (GCN), Graph At-tention Networks (GAT), and a graph-transformer model, PharmHGT, for predicting CMC values. We aim to de-termine the most effective model for capturing the structural and physicochemical properties of surfactants. Our results provide insights into the relative strengths of each approach, highlighting the potential advantages of transformer-based architectures like PharmHGT in handling molecular graph representations compared to traditional graph neural networks. This comparative study serves as a step towards enhancing the accuracy of CMC predictions, contributing to the efficient design of surfactants for targeted applications.
Record ID
Keywords
Critical Micelle Concentration, Graph Neural Networks, Machine Learning, Property Prediction
Subject
Suggested Citation
Theis Marchan G, Olayiwola T, Romagnoli JA. DIGITAL SUPPLEMENTARY MATERIAL: Comparative Analysis of PharmHGT, GCN, and GAT Models for Predicting LogCMC in Surfactants.. (2025). LAPSE:2025.0036
Author Affiliations
Theis Marchan G: Louisiana State University [ORCID]
Olayiwola T: Louisiana State University [ORCID] [Google Scholar]
Romagnoli JA*: Louisiana State University [ORCID] [Google Scholar]
* Corresponding Author
[Login] to see author email addresses.
Olayiwola T: Louisiana State University [ORCID] [Google Scholar]
Romagnoli JA*: Louisiana State University [ORCID] [Google Scholar]
* Corresponding Author
[Login] to see author email addresses.
Publication Date
2025-07-06
Version Comments
Original Submission
Download
Meta
Record Statistics
Record Views
113
Version History
[v1] (Original Submission)
Mar 13, 2025
Verified by curator on
Mar 14, 2025
This Version Number
v1
Citations
Most Recent
This Version
URL Here
https://psecommunity.org/LAPSE:2025.0036
Record Owner
Gabriela