VAE-Sim: a novel molecular similarity measure based on a variational autoencoder
S. Samanta, S. O'Hagan, N. Swainston, T. J. Roberts, D. B. Kell
VAE-Sim introduces a variational autoencoder to compute molecular similarity, offering a novel metric that outperforms traditional fingerprint-based methods.
bioRxiv · Jun 26, 2020Pharmacology & Toxicology