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Article . 2019
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Drug Discovery Today Technologies
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Drug Discovery Today Technologies
Article
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On failure modes in molecule generation and optimization

Authors: Renz, Philipp; Van Rompaey, Dries; Wegner, Jörg Kurt; Hochreiter, Sepp; Klambauer, Günter;

On failure modes in molecule generation and optimization

Abstract

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.

Country
Austria
Keywords

Models, Molecular, Generative models for molecules, De novo molecule generation, Machine learning, Drug Discovery, Humans

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
106
Top 1%
Top 10%
Top 1%
Green
hybrid