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Many deep generative models, such as variational autoencoders (VAEs) and generative adversarial networks (GANs), learn an immersion mapping from a standard normal distribution in a low-dimensional latent space into a higher-dimensional data space. As such, these mappings are only capable of producing simple data topologies, i.e., those equivalent to an immersion of Euclidean space. In this work, we demonstrate the limitations of such latent space generative models when trained on data distributions with non-trivial topologies. We do this by training these models on synthetic image datasets with known topologies (spheres, torii, etc.). We then show how this results in failures of both data generation as well as data interpolation. Next, we compare this behavior to two classes of deep generative models that in principle allow for more complex data topologies. First, we look at chart autoencoders (CAEs), which construct a smooth data manifold from multiple latent space chart mappings. Second, we explore score-based models, e.g., denoising diffusion probabilistic models, which estimate gradients of the data distribution without resorting to an explicit mapping to a latent space. Our results show that these models do demonstrate improved ability over latent space models in modeling data distributions with complex topologies, however, challenges still remain.
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Latent generative landscapes as maps of functional diversity in protein sequence space
Abstract Variational autoencoders are unsupervised learning models with generative capabilities, when applied to protein data, they classify sequences by phylogeny and generate de novo sequences which preserve statistical properties of protein composition. While previous studies focus on clustering and generative features, here, we evaluate the underlying latent manifold in which sequence information is embedded. To investigate properties of the latent manifold, we utilize direct coupling analysis and a Potts Hamiltonian model to construct a latent generative landscape. We showcase how this landscape captures phylogenetic groupings, functional and fitness properties of several systems including Globins,β-lactamases, ion channels, and transcription factors. We provide support on how the landscape helps us understand the effects of sequence variability observed in experimental data and provides insights on directed and natural protein evolution. We propose that combining generative properties and functional predictive power of variational autoencoders and coevolutionary analysis could be beneficial in applications for protein engineering and design.
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- Award ID(s):
- 1943442
- PAR ID:
- 10474055
- Publisher / Repository:
- Nature Publishing Group
- Date Published:
- Journal Name:
- Nature Communications
- Volume:
- 14
- Issue:
- 1
- ISSN:
- 2041-1723
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
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Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1038/s41467-023-37958-z
