RediscMol: Benchmarking Molecular Generation Models in Biological Properties.

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Abstract

Deep learning-based molecular generative models have garnered emerging attention for their capability to generate molecules with novel structures and desired physicochemical properties. However, the evaluation of these models, particularly in a biological context, remains insufficient. To address the limitations of existing metrics and emulate practical application scenarios, we construct the RediscMol benchmark that comprises active molecules extracted from 5 kinase and 3 GPCR data sets. A set of rediscovery- and similarity-related metrics are introduced to assess the performance of 8 representative generative models (CharRNN, VAE, Reinvent, AAE, ORGAN, RNNAttn, TransVAE, and GraphAF). Our findings based on the RediscMol benchmark differ from those of previous evaluations. CharRNN, VAE, and Reinvent exhibit a greater ability to reproduce known active molecules, while RNNAttn, TransVAE, and GraphAF struggle in this aspect despite their notable performance on commonly used distribution-learning metrics. Our evaluation framework may provide valuable guidance for advancing generative models in real-world drug design scenarios.