Talita Perciano

LatentFlow: Visual Analytics for Latent Space Analysis in Molecular Graph Neural Networks

Shiyi Liu, Jiaqing Chen, Nicholas Hadler, Rostyslav Hnatyshyn, Michael W. Mahoney, Talita Perciano, et al.

Chemists and materials scientists increasingly use machine learning models, such as graph neural networks (GNNs), to predict properties of molecules and the outcomes of their reactions. Beyond predictive performance, understanding how these models organize chemical information in…Read more