Aug 2026
When Do Simple Models Win? Machine Learning Architectures for UV Absorption Prediction.
What determines which machine learning architecture wins for molecular property prediction? We address this question through a controlled comparison of five models spanning four architecture families: fingerprint-based ensembles (Random Forest, XGBoost), a directed message-passing graph neural network (GNN), a bidirect...
Umesh Arampath, Bryant Pero, D. Stewart et al.
· Journal of Chemical Informat... · 0 citations