LatentFlow: Visual Analytics for Latent Space Analysis in Molecular Graph Neural Networks
arXiv:2607.21941v1 Announce Type: new Abstract: 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 internally in their latent spaces, i.e., the embeddings of the molecules, is critical. Analyzing latent spaces helps diagnose model behavior and assess whether the learned em













