Nguyen Trung Khoa

Data‐Driven Prediction of Ultraviolet–Visible Spectra From Molecular Structure Using Attention‐Based Graph Neural Networks

Predicting UV–vis spectra from molecular structure is an important but relatively underexplored task. In this study, we developed a deep learning approach based on graph neural networks (GNNs) to directly predict UV–vis spectra from SMILES representations. Several GNN architectures were evaluated, among which Attentive...