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: ML has become a crucial tool in drug discovery and chemistry at large, e.g. to predict molecular properties, such as bioactivity, with high levels of accuracy. However, activity cliffs – pairs of molecules that are highly similar in their structure but exhibit large differences in potency – have been underinvestigated for their effect on model performance. Not only are these edge cases informative for molecule discovery and optimization, but models that are well-equipped to accurately predict the potency of activity cliffs have an increased potential for prospective applications...

Speaker: Derek van Tilborg - https://twitter.com/DerekvTilborg 

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