Philipp Renz, Dries Van Rompaey, Jörg Kurt Wegner, Sepp Hochreiter, and Günter Klambauer
High scoring generated compounds and reference compounds from the training set.
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 in molecular generation and optimization and how these evade detection by current performance metrics.
Source code and datasets are available on GitHub.
Drug Discovery Today: Technologies, 32, 55-63, 2020-10-24.