Papers › Discrete Object Generation with Reversible Inductive Construction

Discrete Object Generation with Reversible Inductive Construction

18 Jul 2019NeurIPS 2019 12arXiv:1907.08268archive 2025-07-28

Ari Seff, Wenda Zhou, Farhan Damani, Abigail Doyle, Ryan P. Adams

The success of generative modeling in continuous domains has led to a surge of interest in generating discrete data such as molecules, source code, and graphs. However, construction histories for these discrete objects are typically not unique and so generative models must reason about intractably large spaces in order to learn. Additionally, structured discrete domains are often characterized by strict constraints on what constitutes a valid object and generative models must respect these requirements in order to produce useful novel samples. Here, we present a generative model for discrete objects employing a Markov chain where transitions are restricted to a set of local operations that preserve validity. Building off of generative interpretations of denoising autoencoders, the Markov chain alternates between producing 1) a sequence of corrupted objects that are valid but not from the data distribution, and 2) a learned reconstruction distribution that attempts to fix the corruptions while also preserving validity. This approach constrains the generative model to only produce valid objects, requires the learner to only discover local modifications to the objects, and avoids marginalization over an unknown and potentially large space of construction histories. We evaluate the proposed approach on two highly structured discrete domains, molecules and Laman graphs, and find that it compares favorably to alternative methods at capturing distributional statistics for a host of semantically relevant metrics.

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aggregate_by_incidence PrincetonLIPS/reversible-inductive-construction/code/genric/model/message_passing.py official repository unverified MIT (permissive) · 7607b89dd113c5d9 · report
aggregate_by_incidence_impl PrincetonLIPS/reversible-inductive-construction/code/genric/model/message_passing.py official repository unverified MIT (permissive) · 70f6038f3ec324cb · report
comp_mols PrincetonLIPS/reversible-inductive-construction/code/genric/molecule_edit.py official repository unverified MIT (permissive) · 9f98b1761accdc8a · report
get_mol PrincetonLIPS/reversible-inductive-construction/code/genric/chemutils.py official repository unverified MIT (permissive) · 7e083b66cf9e7a92 · report
get_mol_2D PrincetonLIPS/reversible-inductive-construction/code/genric/chemutils.py official repository unverified MIT (permissive) · ba2ac5b259eca2e6 · report
get_smiles_2D PrincetonLIPS/reversible-inductive-construction/code/genric/chemutils.py official repository unverified MIT (permissive) · 37b4b9d7aba88ad0 · report
get_vocab PrincetonLIPS/reversible-inductive-construction/code/genric/data_utils.py official repository unverified MIT (permissive) · f8f8fa3bcc697f45 · report
make_action_mpn PrincetonLIPS/reversible-inductive-construction/code/genric/model/message_passing.py official repository unverified MIT (permissive) · 2396d7af408f88fb · report
minmax PrincetonLIPS/reversible-inductive-construction/code/genric/laman/joint_network.py official repository unverified MIT (permissive) · 7f42965b0968e4e8 · report
multi_classification_coarse_to_fine_loss PrincetonLIPS/reversible-inductive-construction/code/genric/model/classification.py official repository unverified MIT (permissive) · 4672bd596d3a6281 · report
multi_classification_loss PrincetonLIPS/reversible-inductive-construction/code/genric/model/classification.py official repository unverified MIT (permissive) · 92535356e9126ff1 · report
multi_classification_prediction PrincetonLIPS/reversible-inductive-construction/code/genric/model/classification.py official repository unverified MIT (permissive) · e578849827120611 · report
my_explicit_valence PrincetonLIPS/reversible-inductive-construction/code/genric/molecule_edit.py official repository unverified MIT (permissive) · d1e046b976a5631c · report
my_implicit_valence PrincetonLIPS/reversible-inductive-construction/code/genric/molecule_edit.py official repository unverified MIT (permissive) · 60a5e5ecfd3deb69 · report

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