Learning a Generative Model for Validity in Complex Discrete Structures

Dave Janz, Jos van der Westhuizen, Brooks Paige, Matt Kusner, Jose Miguel Hernandez Lobato

Feb 15, 2018 (modified: Feb 15, 2018) ICLR 2018 Conference Blind Submission readers: everyone Show Bibtex
  • Abstract: Deep generative models have been successfully used to learn representations for high-dimensional discrete spaces by representing discrete objects as sequences, for which powerful sequence-based deep models can be employed. Unfortunately, these techniques are significantly hindered by the fact that these generative models often produce invalid sequences: sequences which do not represent any underlying discrete structure. As a step towards solving this problem, we propose to learn a deep recurrent _validator_ model, which can estimate whether a partial sequence can function as the beginning of a full, valid sequence. This model not only discriminates between valid and invalid sequences, but also provides insight as to how individual sequence elements influence the validity of the overall sequence, and the existence of a corresponding discrete object. To learn this model we propose a reinforcement learning approach, where an oracle which can evaluate validity of complete sequences provides a sparse reward signal. We believe this is a key step toward learning generative models that faithfully produce valid sequences which represent discrete objects. We demonstrate its effectiveness in evaluating the validity of Python 3 source code for mathematical expressions, and improving the ability of a variational autoencoder trained on SMILES strings to decode valid molecular structures.
  • Keywords: Active learning, Reinforcement learning, Molecules