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If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M...
Also consider joining the M2D2 Slack: https://join.slack.com/t/m2d2group/sh...
Abstract: Finding synthesis routes for molecules of interest is essential in the discovery of new drugs and materials. To find such routes, computer-assisted synthesis planning (CASP) methods are employed, which rely on a single-step model of chemical reactivity. In this study, we introduce a template-based single-step retrosynthesis model based on Modern Hopfield Networks, which learn an encoding of both molecules and reaction templates in order to predict the relevance of templates for a given molecule...
Speaker: Philipp Seidl - https://twitter.com/phseidl
Twitter Prudencio: https://twitter.com/tossouprudencio
Twitter Therence: https://twitter.com/Therence_mtl
Twitter Cas: https://twitter.com/cas_wognum
Twitter Valence Discovery: https://twitter.com/valence_ai
If you enjoyed this talk, consider joining the Molecular Modeling and Drug Discovery (M2D2) talks live: https://valence-discovery.github.io/M...
Also consider joining the M2D2 Slack: https://join.slack.com/t/m2d2group/sh...
Abstract: Finding synthesis routes for molecules of interest is essential in the discovery of new drugs and materials. To find such routes, computer-assisted synthesis planning (CASP) methods are employed, which rely on a single-step model of chemical reactivity. In this study, we introduce a template-based single-step retrosynthesis model based on Modern Hopfield Networks, which learn an encoding of both molecules and reaction templates in order to predict the relevance of templates for a given molecule...
Speaker: Philipp Seidl - https://twitter.com/phseidl
Twitter Prudencio: https://twitter.com/tossouprudencio
Twitter Therence: https://twitter.com/Therence_mtl
Twitter Cas: https://twitter.com/cas_wognum
Twitter Valence Discovery: https://twitter.com/valence_ai