Combining Group-Contribution concept and graph neural networks toward interpretable molecular property models
ARN Aouichaoui, F Fan, SS Mansouri… - Journal of Chemical …, 2023 - ACS Publications
Quantitative structure–property relationships (QSPRs) are important tools to facilitate and
accelerate the discovery of compounds with desired properties. While many QSPRs have …
accelerate the discovery of compounds with desired properties. While many QSPRs have …
Ensemble learning and graph topological indices for predicting physical properties of mental disorder drugs
In this paper, we use the ensemble machine learning technique to evaluate the strength of
three supervised machine learning algorithms, namely, the random forest regression (RFR) …
three supervised machine learning algorithms, namely, the random forest regression (RFR) …
Machine Learning and Deep Learning Applications for New and Improved Property Predictions
ARN Aouichaoui - 2023 - orbit.dtu.dk
Molecules and chemical compounds are not only vital for any chemical engineering
application, but they are in fact also essential building blocks for the sustainability of our …
application, but they are in fact also essential building blocks for the sustainability of our …