The journal of physical chemistry. A
PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction.
Matthew S Johnson, Hao-Wei Pang, Anna C Doner, William H Green, Judit Zádor
Published: 202510.1021/acs.jpca.5c04483
Abstract
Accurate molecular property prediction is important across all fields of chemistry. Deep neural networks (DNNs) have become increasingly popular due to their ability to train automatically, avoiding the incredibly tedious process of constructing and…
Preview only. Read the full abstract at the source