mlsanityData to 14 Oct 2026

HiBBO: HiPPO-based Space Consistency for High-dimensional Bayesian Optimisation

arXiv 2510.08965 ↗First posted 10 Oct 2025cs.LGcited by 0

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Abstract (arXiv)

Bayesian Optimisation (BO) is a powerful tool for optimising expensive blackbox functions but its effectiveness diminishes in highdimensional spaces due to sparse data and poor surrogate model scalability While Variational Autoencoder (VAE) based approaches address this by learning low-dimensional latent representations the reconstructionbased objective function often brings the functional distribution mismatch between the latent space and original space leading to suboptimal optimisation performance In this paper we first analyse the reason why reconstructiononly loss may lead to distribution mismatch and then propose HiBBO a novel BO framework that introduces the space consistency into the latent space construction in VAE using HiPPO - a method for longterm sequence modelling - to reduce the functional distribution mismatch between the latent space and original space Experiments on highdimensional benchmark tasks demonstrate that HiBBO outperforms existing VAEBO methods in convergence speed and solution quality Our work bridges the gap between high-dimensional sequence representation learning and efficient Bayesian Optimisation enabling broader applications in neural architecture search materials science and beyond.

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References · 16

  1. 2016Automatic chemical design using a data-driven continuous representation of moleculescited by 765
  2. 2018Junction Tree Variational Autoencoder for Molecular Graph Generationcited by 652
  3. 2020HiPPO: Recurrent Memory with Optimal Polynomial Projectionscited by 605
  4. 2018Neural Architecture Search with Bayesian Optimisation and Optimal Transportcited by 195
  5. 2020Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted Retrainingcited by 123
  6. 2022How to Train Your HiPPO: State Space Models with Generalized Orthogonal Basis Projectionscited by 122
  7. 2015Bayesian optimization for materials designcited by 80
  8. 2021Pre-trained Gaussian Processes for Bayesian Optimizationcited by 63
  9. 2021High-Dimensional Bayesian Optimisation with Variational Autoencoders and Deep Metric Learningcited by 54
  10. 2021Improving black-box optimization in VAE latent space using decoder uncertaintycited by 51
  11. 2023A Study of Bayesian Neural Network Surrogates for Bayesian Optimizationcited by 50
  12. 2023A General Framework for User-Guided Bayesian Optimizationcited by 22
4 more
  1. 2025Latent Bayesian Optimization via Autoregressive Normalizing Flowscited by 19
  2. 2024Bayesian Optimization via Continual Variational Last Layer Trainingcited by 13
  3. 2019Bayesian Optimization in Variational Latent Spaces with Dynamic Compressioncited by 10
  4. 2024Sample-efficient Bayesian Optimisation Using Known Invariancescited by 4

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