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High-Dimensional Bayesian Optimisation with Variational Autoencoders and Deep Metric Learning

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arxiv 2106.03609 v3 pith:5YEOH3FL submitted 2021-06-07 cs.LG

classification cs.LG
keywords deeplearningmetricautoencodersbayesiandatahigh-dimensionallabelled
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We introduce a method combining variational autoencoders (VAEs) and deep metric learning to perform Bayesian optimisation (BO) over high-dimensional and structured input spaces. By adapting ideas from deep metric learning, we use label guidance from the blackbox function to structure the VAE latent space, facilitating the Gaussian process fit and yielding improved BO performance. Importantly for BO problem settings, our method operates in semi-supervised regimes where only few labelled data points are available. We run experiments on three real-world tasks, achieving state-of-the-art results on the penalised logP molecule generation benchmark using just 3% of the labelled data required by previous approaches. As a theoretical contribution, we present a proof of vanishing regret for VAE BO.

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Cited by 4 Pith papers

Reviewed papers in the Pith corpus that reference this work. Sorted by Pith novelty score. Full citation record

  1. Return of the Latent Space COWBOYS: Re-thinking the use of VAEs for Bayesian Optimisation of Structured Spaces

    cs.LG 2025-07 conditional novelty 7.0 of 10

    A decoupled Bayesian optimization method that samples candidate molecules from a VAE prior weighted by a structure-space Gaussian process's probability of improvement outperforms latent-space BO on low-budget molecula...

  2. Optimization of time-consuming experimental conditions using pseudo-experimental data guided by adaptive polynomial regression

    cs.LG 2026-07 conditional novelty 6.0 of 10

    PolyBO fits a polynomial to the observed experimental data, labels random search-space points with its predictions, and adds them to the Bayesian-optimization surrogate, cutting iterations to a target regret on high-d...

  3. Natural Evolutionary Search meets Probabilistic Numerics

    cs.LG 2025-07 conditional novelty 6.0 of 10

    The authors derive closed-form Bayesian-quadrature updates for CMA-ES, XNES, and SNES, yielding a family of sample-efficient probabilistic evolutionary strategies.

  4. Learned Offline Query Planning via Bayesian Optimization

    cs.DB 2025-02 conditional novelty 6.0 of 10

    BayesQO combines variational autoencoders and Bayesian optimization with censored timeouts to discover faster join-order plans offline for repetitive analytic workloads.

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