#machine learning
Jul 2026
An Additive MLP-GNN Framework for Characterizing Chemical and Structural Contributions to Aqueous Solubility
An additive deep-learning framework that keeps physicochemical descriptors and molecular graph information separate throughout training attains competitive predictive performance while making the distinct roles of chemical and structural information more transparent.
S. Bhattacharya, Arkaprava Roy
· arXiv.org · 0 citations