Comparative study of deep generative models on chemical space coverage

Published in ChemRxiv, 2020

Recommended citation: Zhang, Jie et al. (2020). "Comparative study of deep generative models on chemical space coverage." ChemRxiv. link

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(preprint; accepted version above) This work presents a novel metric for evaluating deep molecular generative models; this new metric compares not only the molecular structures, but also the ring systems and functional groups, reproduced from a reference dataset of 1M structures from GDB-13.

Recommended citation: Zhang, Jie et al. (2020). “Comparative study of deep generative models on chemical space coverage.” ChemRxiv.