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Analysis of Training and Seed Bias in Small Molecules Generated with a Conditional Graph-Based Variational Autoencoder─Insights for Practical AI-Driven Molecule Generation

Seung Gu Kang, Joseph A. Morrone, Jeffrey K. Weber, Wendy D. Cornell. Analysis of Training and Seed Bias in Small Molecules Generated with a Conditional Graph-Based Variational Autoencoder─Insights for Practical AI-Driven Molecule Generation. Journal of Chemical Information and Computer Sciences, 62(4):801-816, 2022. [doi]

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