Before revision:  While computer-aided design of virtual molecules has made large progress , computer-assisted synthesis planning (CASP) to realize physical molecules is still in its infancy and lacks a performance level that would enable large-scale molecule discovery. CASP supports the search for multi-step synthesis routes, which is very challenging due to high branching factors in each synthesis step and the hidden rules that govern the reactions. The central and repeatedly applied step in CASP is reaction prediction, for which machine learning methods yield the best performance. We propose a novel reaction prediction approach that uses a deep learning architecture with modern Hopfield networks (MHNs) that is optimized by contrastive learning.
After revision:  While computer-aided design of virtual molecules has made large progress , computer-assisted synthesis planning (CASP) methods are employed which rely on a model of chemical reactivity. In this study, we model single-step retrosynthesis in a template-based approach using modern Hopfield networks (MHNs) that is optimized by contrastive learning.