mlsanityData to 7 Oct 2026

SOBER: Highly Parallel Bayesian Optimization and Bayesian Quadrature over Discrete and Mixed Spaces

arXiv 2301.11832 ↗First posted 27 Jan 2023cs.LG cs.NA math.NAcited by 7

Not on the map. Why?

Abstract (arXiv)

Batch Bayesian optimisation and Bayesian quadrature have been shown to be sample-efficient methods of performing optimisation and quadrature where expensive-to-evaluate objective functions can be queried in parallel. However, current methods do not scale to large batch sizes -- a frequent desideratum in practice (e.g. drug discovery or simulation-based inference). We present a novel algorithm, SOBER, which permits scalable and diversified batch global optimisation and quadrature with arbitrary acquisition functions and kernels over discrete and mixed spaces. The key to our approach is to reformulate batch selection for global optimisation as a quadrature problem, which relaxes acquisition function maximisation (non-convex) to kernel recombination (convex). Bridging global optimisation and quadrature can efficiently solve both tasks by balancing the merits of exploitative Bayesian optimisation and explorative Bayesian quadrature. We show that SOBER outperforms 11 competitive baselines on 12 synthetic and diverse real-world tasks.

Key facts. Cited by 7 papers in the map (data through 7 Oct 2026). Builds on 39 of its 77 references that are in the map. First posted on arXiv 27 Jan 2023.

Builds on

39 of 77 references.

References · 39

  1. 2019PyTorch: An Imperative Style, High-Performance Deep Learning Librarycited by 20,160
  2. 2018UMAP: Uniform Manifold Approximation and Projection for Dimension Reductioncited by 2,841
  3. 2016Automatic chemical design using a data-driven continuous representation of moleculescited by 762
  4. 2018GPyTorch: Blackbox Matrix-Matrix Gaussian Process Inference with GPU Accelerationcited by 603
  5. 2019Scalable Global Optimization via Local Bayesian Optimizationcited by 359
  6. 2017Max-value Entropy Search for Efficient Bayesian Optimizationcited by 202
  7. 2020Efficiently Sampling Functions from Gaussian Process Posteriorscited by 125
  8. 2015Batch Bayesian Optimization via Local Penalizationcited by 103
  9. 2019Practical Multi-fidelity Bayesian Optimization for Hyperparameter Tuningcited by 91
  10. 2019Combinatorial Bayesian Optimization using the Graph Cartesian Productcited by 78
  11. 2017Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Spacecited by 76
  12. 2022πBO: Augmenting Acquisition Functions with User Beliefs for Bayesian Optimizationcited by 69
27 more
  1. 2018Bayesian Optimization of Combinatorial Structurescited by 64
  2. 2015Bayesian Optimization for Likelihood-Free Inference of Simulator-Based Statistical Modelscited by 61
  3. 2019Bayesian Optimisation over Multiple Continuous and Categorical Inputscited by 55
  4. 2022Joint Entropy Search for Maximally-Informed Bayesian Optimizationcited by 55
  5. 2021Think Global and Act Local: Bayesian Optimisation over High-Dimensional Categorical and Mixed Search Spacescited by 51
  6. 2022Constrained Efficient Global Optimization of Expensive Black-box Functionscited by 49
  7. 2021GIBBON: General-purpose Information-Based Bayesian OptimisatioNcited by 47
  8. 2021Kernel Thinningcited by 47
  9. 2022GAUCHE: A Library for Gaussian Processes in Chemistrycited by 40
  10. 2022Bayesian Optimization over Discrete and Mixed Spaces via Probabilistic Reparameterizationcited by 35
  11. 2016Batched Gaussian Process Bandit Optimization via Determinantal Point Processescited by 33
  12. 2014Sampling for Inference in Probabilistic Models with Fast Bayesian Quadraturecited by 31
  13. 2020Mercer Features for Efficient Combinatorial Bayesian Optimizationcited by 27
  14. 2022Bayesian Active Learning with Fully Bayesian Gaussian Processescited by 26
  15. 2021Positively Weighted Kernel Quadrature via Subsamplingcited by 25
  16. 2020Finding Global Minima via Kernel Approximationscited by 23
  17. 2021Diversified Sampling for Batched Bayesian Optimization with Determinantal Point Processescited by 23
  18. 2022Fast Bayesian Inference with Batch Bayesian Quadrature via Kernel Recombinationcited by 20
  19. 2017Fast Information-theoretic Bayesian Optimisationcited by 19
  20. 2023Sampling-based Nystr"om Approximation and Kernel Quadraturecited by 17
  21. 2022Tree ensemble kernels for Bayesian optimization with known constraints over mixed-feature spacescited by 14
  22. 2015Differentiating the multipoint Expected Improvement for optimal batch designcited by 13
  23. 2018Improving Quadrature for Constrained Integrandscited by 12
  24. 2022Learning Skill-based Industrial Robot Tasks with User Priorscited by 9
  25. 2022Bayesian Model Selection of Lithium-Ion Battery Models via Bayesian Quadraturecited by 8
  26. 2018Batch Selection for Parallelisation of Bayesian Quadraturecited by 6
  27. 2021Batch Bayesian Optimization on Permutations using the Acquisition Weighted Kernelcited by 5

Built on by

Cited by year

Citing papers per year: 2023: 3; 2024: 4.

7 papers.