Bayesian optimization and attribute adjustment

Automatic design via Bayesian optimization holds great promise given the constant increase of available data across domains. However, it faces difficulties from high-dimensional, potentially discrete, search spaces. We propose to probabilistically embed inputs into a lower dimensional, continuous latent space, where we perform gradient-based optimization guided by a Gaussian process. Building on variational autoncoders, we use both labeled and unlabeled data to guide the encoding and increase its accuracy. In addition, we propose an adversarial extension to render the latent representation invariant with respect to specific design attributes, which allows us to transfer these attributes across structures. We apply the framework both to a functional-protein dataset and to perform optimization of drag coefficients directly over high-dimensional shapes without incorporating domain knowledge or handcrafted features.

Authors

• Stephan Eismann
• Daniel Levy 0002
• Rui Shu
• Stefan Bartzsch
• Stefano Ermon

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