Proposes a new acquisition function for batched Bayesian optimization.
problem Intractability of acquisition functions for batched Bayesian optimization.
method Statistical physics inspired acquisition function for Gaussian processes.
result Demonstrates competitive performance on various problems.
Batch Bayesian optimisation (BO) has been successfully applied to hyperparameter tuning using parallel computing, but it is wasteful of resources: workers that complete jobs ahead of others are left idle. We address this problem by developing an approach, Penalising Locally for Asynchronous Bayesian Optimisation on k…
We present Acquisition Thompson Sampling (ATS), a novel technique for batch Bayesian Optimization (BO) based on the idea of sampling multiple acquisition functions from a stochastic process. We define this process through the dependency of the acquisition functions on a set of model hyper-parameters. ATS is conceptuall…
BOE reformulates BO as a classifier for scalable batch optimisation.
problem Scalable batch optimisation of expensive functions.
method Reformulates BO as density-ratio estimation, removing need for explicit function prior.
result Theoretical guarantees and improved uncertainty estimates for batch optimisation.
GIBBON unifies Bayesian optimization for various problem types.
problem Bayesian optimization across noisy, multi-fidelity, and batch optimisations.
method Novel approximation of information gain for a single framework.
result Significantly lower computational overhead compared to existing approaches.
Bayesian optimization (BO) and its batch extensions are successful for optimizing expensive black-box functions. However, these traditional BO approaches are not yet ideal for optimizing less expensive functions when the computational cost of BO can dominate the cost of evaluating the blackbox function. Examples of the…
Generative models enhance BO for large batch optimization.
problem Efficiently sampling solutions in high-dimensional, combinatorial design spaces.
method Train generative models to sample solutions proportional to expected utility.
result Generative models can approximate optimal target distributions under certain conditions.
DPP-BBO diversifies batched Bayesian optimization using DPPs.
problem Efficiently proposing diverse and informative batches in batched Bayesian optimization.
method Introducing DPP-Batch Bayesian Optimization (DPP-BBO) with DPP-Thompson Sampling (DPP-TS).
result Novel Bayesian simple regret bounds for DPP-TS show improved performance over classical methods.
New method optimizes multiple points in Bayesian optimization efficiently.
problem Optimizing multiple points in expensive black-box functions.
method Reformulated BO as probability measure optimization, using convex gradient flows.
result Demonstrated effectiveness on various benchmarks compared to state-of-the-art methods.
TS-RSR improves batch Bayesian Optimization by minimizing redundancy and focusing on high uncertainty points.
problem Efficient batch selection in Bayesian Optimization to reduce redundancy and improve performance.
method TS-RSR uses Thompson Sampling to minimize a regret to uncertainty ratio for batch selection.
result TS-RSR outperforms state-of-the-art batch BO algorithms on various test functions.
Study uses Bayesian Optimization to analyze noise effects in materials research.
problem Optimizing materials with many variables and experimental noise.
method Batch Bayesian Optimization with synthetic data analysis.
result Noise sensitivity varies by problem landscape, impacting optimization outcomes.
Bayesian optimization (BO) has become an effective approach for black-box function optimization problems when function evaluations are expensive and the optimum can be achieved within a relatively small number of queries. However, many cases, such as the ones with high-dimensional inputs, may require a much larger numb…
TES optimizes black-box functions efficiently with minimal approximations.
problem Efficient Bayesian optimization with minimal approximations and generalization to batch BO.
method TES acquisition function measures information gain on trusted maximizers.
result TES achieves state-of-the-art performance with minimal approximations.
Proposes qPO, a new acquisition strategy for batched Bayesian optimization that maximizes the probability of including the optimum.
problem Efficiently identifying top-performing compounds from a large chemical library.
method qPO (multipoint Probability of Optimality) acquisition strategy that maximizes the probability of including the true optimum.
result Empirical evidence shows that qPO is competitive with and complements other state-of-the-art methods in batched Bayesian optimization.
AEGiS optimizes expensive function evaluations asynchronously.
problem Optimizing expensive black-box functions efficiently.
method Asynchronous ε-Greedy Bayesian Optimisation combining greedy search and Thompson sampling.
result AEGiS outperforms existing asynchronous BO methods.
A new BO method tackles high-dimensional optimization without reconstruction.
problem Optimizing high-dimensional black-box functions is challenging, especially when low-dimensional structures are assumed.
method Tackles the problem in the original high-dimensional space using learned low-dimensional structure.
result Our method explores the high-dimensional space more effectively than existing approaches.
Bayesian optimisation (BO) is widely used to optimise stochastic black box functions. While most BO approaches focus on optimising conditional expectations, many applications require risk-averse strategies and alternative criteria accounting for the distribution tails need to be considered. In this paper, we propose ne…
This paper tackles batch Bayesian optimal experimental design by using Wasserstein gradient flows.
problem The challenge of optimising high-dimensional, strongly non-convex expected information gain in batch settings.
method Probabilistic lifting to the space of probability measures, entropic regularisation, Wasserstein gradient flow, and particle-based algorithms.
result The proposed approach can be used directly as a randomised batch-design policy or as a computational relaxation.
We present K-Means Batch Bayesian Optimization (KMBBO), a novel batch sampling algorithm for Bayesian Optimization (BO). KMBBO uses unsupervised learning to efficiently estimate peaks of the model acquisition function. We show in empirical experiments that our method outperforms the current state-of-the-art batch alloc…
Chemical space is so large that brute force searches for new interesting molecules are infeasible. High-throughput virtual screening via computer cluster simulations can speed up the discovery process by collecting very large amounts of data in parallel, e.g., up to hundreds or thousands of parallel measurements. Bayes…
BO algorithms improve binary and preferential optimization by distinguishing between types of uncertainty.
problem Optimizing expensive functions with binary or pairwise comparisons.
method Proposed new acquisition functions distinguishing between epistemic and aleatoric uncertainty.
result New acquisition functions outperform state-of-the-art heuristics in binary and preferential BO.
Parallel BO method for multi-objective optimization with constraints.
problem Optimizing multiple objectives under constraints with expensive evaluations.
method PPESMOC, a batch method for simultaneous optimization of black-box functions.
result Empirical evidence shows PPESMOC is effective for multi-objective optimization with constraints.
Optimizes data acquisition in high-dimensional Bayesian optimization.
problem Suboptimal data acquisition in high-dimensional Bayesian optimization tasks.
method Utility-calibrated variational inference to align approximations with BO goals.
result Optimal data acquisition decisions under a limited computational budget.
Many real-world functions are defined over both categorical and category-specific continuous variables and thus cannot be optimized by traditional Bayesian optimization (BO) methods. To optimize such functions, we propose a new method that formulates the problem as a multi-armed bandit problem, wherein each category co…
Clinical prognostic models derived from largescale healthcare data can inform critical diagnostic and therapeutic decisions. To enable off-theshelf usage of machine learning (ML) in prognostic research, we developed AUTOPROGNOSIS: a system for automating the design of predictive modeling pipelines tailored for clinical…
In this work, we investigate black-box optimization from the perspective of frequentist kernel methods. We propose a novel batch optimization algorithm, which jointly maximizes the acquisition function and select points from a whole batch in a holistic way. Theoretically, we derive regret bounds for both the noise-free…
New framework PBBO optimizes latent functions with preferential feedback.
problem Optimizing latent functions with parallel preferential feedback.
method Gaussian process model with a likelihood for parallel comparisons.
result Framework PBBO generalizes and expands Bayesian optimization.
A new method for multi-objective Bayesian optimization.
problem Finding optimal compromises between competing objectives.
method Joint Entropy Search (JES) acquisition function for multi-objective Bayesian optimization.
result JES outperforms existing methods in terms of hypervolume and its variants.
Optimization of high-dimensional black-box functions is an extremely challenging problem. While Bayesian optimization has emerged as a popular approach for optimizing black-box functions, its applicability has been limited to low-dimensional problems due to its computational and statistical challenges arising from high…
Efficiently optimizes constrained problems with two-step lookahead BO.
problem Optimizing constrained problems with limited computational resources.
method Two-step lookahead Bayesian optimization with inequality constraints, using a novel unbiased gradient estimator.
result Significantly improves query efficiency over previous methods.
BMBO-DARN optimizes expensive functions with varying fidelities.
problem Optimizing expensive, multi-fidelity functions efficiently.
method Batch Multi-fidelity Bayesian Optimization with Deep Auto-Regressive Networks.
result BMBO-DARN improves surrogate learning and optimization performance.
KPCA-BO improves BO for high-dimensional optimization problems by learning a non-linear sub-manifold.
problem High-dimensional optimization problems where Gaussian Process regression requires too much data and computation.
method KPCA-BO embeds a non-linear sub-manifold in the search space, learning a GPR model on this sub-manifold.
result KPCA-BO outperforms vanilla BO in convergence speed, especially as dimensionality increases.
πBO augments BO with user beliefs for better hyperparameter optimization.
problem BO ignores user beliefs, reducing its appeal to practitioners.
method Proposes πBO, an acquisition function that incorporates user-provided prior beliefs. result πBO outperforms competing approaches and deep learning tasks. MF BO combines MFO and BO to optimize expensive problems.
problem Expensive engineering design optimization problems.
method Gaussian process-based multi-fidelity surrogates and acquisition functions.
result Structured understanding of MF BO.
ShapleyBO explains BO's decisions, enhancing human-AI collaboration in robotics.
problem Lack of explainability in BO's black box nature, especially in human-in-the-loop applications.
method Uses game-theoretic Shapley values to quantify and interpret BO's parameter contributions.
result ShapleyBO identifies exploration and exploitation contributions, disentangling aleatoric and epistemic uncertainty.
QS-BO optimizes functions using only rank-based feedback.
problem Optimizing expensive functions with unreliable or unavailable metric values.
method Quantile-scaling pipeline to convert ranks into Gaussian targets.
result QS-BO consistently achieves lower objective values and is statistically significant.
Bayesian Optimization (BO) is a common approach for hyperparameter optimization (HPO) in automated machine learning. Although it is well-accepted that HPO is crucial to obtain well-performing machine learning models, tuning BO's own hyperparameters is often neglected. In this paper, we empirically study the impact of o…
Bayesian Optimization (BO) is a data-efficient method for global black-box optimization of an expensive-to-evaluate fitness function. BO typically assumes that computation cost of BO is cheap, but experiments are time consuming or costly. In practice, this allows us to optimize ten or fewer critical parameters in up to…
ARCO-BO optimizes multi-agent design under heterogeneity, improving efficiency and performance.
problem Heterogeneous multi-agent optimization challenges in resource use and information sharing.
method ARCO-BO integrates a consensus mechanism, budget-aware sampling, and partial input sharing for heterogeneous design spaces.
result ARCO-BO outperforms independent and collaborative BO methods in complex multi-agent settings.
The computational efficiency of approximate Bayesian computation (ABC) has been improved by using surrogate models such as Gaussian processes (GP). In one such promising framework the discrepancy between the simulated and observed data is modelled with a GP which is further used to form a model-based estimator for the …
One of the open problems in scientific computing is the long-time integration of nonlinear stochastic partial differential equations (SPDEs). We address this problem by taking advantage of recent advances in scientific machine learning and the dynamically orthogonal (DO) and bi-orthogonal (BO) methods for representing …
New BO method efficiently optimizes high-dimensional functions by automatically selecting variables.
problem Efficiently optimizing functions with high-dimensional domains.
method Exploits variable selection to automatically learn sub-spaces without pre-specified dimensions.
result Empirically validated on synthetic and real problems, demonstrating efficiency.
Paper extends knowledge gradient for preferential BO, overcoming computational challenges.
problem Extending knowledge gradient to preferential BO with pairwise comparisons.
method Derive exact and analytical knowledge gradient for preferential BO.
result Exact knowledge gradient outperforms existing acquisition functions on benchmark problems.
Study compares high-dimensional BO algorithms on 24 functions.
problem Challenges in optimizing high-dimensional problems with BO.
method Comparison of five BO algorithms on 24 BBOB functions at varying dimensions.
result BO outperforms CMA-ES for limited evaluations, trust regions show promise.
New method optimizes costly evaluations in Bayesian optimization.
problem Costly evaluations in BO methods, especially in hyperparameter tuning.
method Formulated as a CMDP, developed rollout approximation for optimal policy.
result Improved cost efficiency over standard BO methods.
MOBO-OSD optimizes multi-objective functions using orthogonal search directions.
problem Challenging multi-objective optimization problem.
method Solves multiple constrained optimization problems along orthogonal search directions.
result Consistently outperforms state-of-the-art algorithms.
BO method identifies sparse subspaces for efficient high-dimensional optimization.
problem Efficient optimization of high-dimensional black-box functions.
method Sparse Gaussian process surrogate models on axis-aligned subspaces with Hamiltonian Monte Carlo inference.
result SAASBO achieves excellent performance on synthetic and real-world problems.
MORBO improves multi-objective BO for high-dimensional problems.
problem Optimizing multiple objectives in high-dimensional spaces with expensive evaluations.
method Parallel local BO in multiple regions with coordinated strategy.
result Significant improvement in sample efficiency for high-dimensional problems.