Decoding Molecular Graph Embeddings with Reinforcement Learning

Abstract

We present RL-VAE, a graph-to-graph variational autoencoder that uses reinforcement learning to decode molecular graphs from latent embeddings. Methods have been described previously for graph-to-graph autoencoding, but these approaches require sophisticated decoders that increase the complexity of training and evaluation (such as requiring parallel encoders and decoders or non-trivial graph matching). Here, we repurpose a simple graph generator to enable efficient decoding and generation of molecular graphs.

Presented at the ICML 2019 Workshop on Learning and Reasoning with Graph-Structured Data. Copyright 2019 by the author(s)

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