Investigating the reliability and interpretability of machine learning frameworks for chemical retrosynthesis
Friedrich Hastedt, Rowan M. Bailey, Klaus Hellgardt, Sophia N. Yaliraki, Ehecatl Antonio del Rio‐Chanona, Dongda Zhang
Abstract
EvalRetro: Unifying the evaluation of machine learning frameworks to enhance understanding and transparency for retrosynthesis.
Topics & Concepts
InterpretabilityRetrosynthetic analysisReliability (semiconductor)Computer scienceMachine learningArtificial intelligenceNatural language processingChemistryPower (physics)Total synthesisOrganic chemistryPhysicsQuantum mechanicsMachine Learning in Materials Science