On Failure Modes of Molecule Generators and Optimizers

30 April 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


There has been a wave of generative models for molecules triggered by advances in the field of Deep Learning. These generative models are often used to optimize chemical compounds towards particular properties or a desired biological activity. The evaluation of generative models remains challenging and suggested performance metrics or scoring functions often do not cover all relevant aspects of drug design projects. In this work, we highlight some unintended failure modes of generative models and how these evade detection by current performance metrics.


De novo molecule generation
Machine learning
Generative models for molecules


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