arXiv Machine Learning

Simulating, Fast and Slow: Learning Policies for Black-Box Optimization

arXiv Machine Learning
Oct 9

Exploiting Gradients in Bayesian Inference of Expensive Simulators

The paper explores how to use gradients of simulator outputs with respect to input parameters to improve Bayesian inference for expensive simulators. By incorporating gradient information into Gaussian process surrogate models, the authors show that Bayesian optimization can converge faster under a limited simulation budget. They find that reverse‑mode differentiation yields efficiency gains, while forward‑mode does not offset its computational cost, especially when the number of parameters exceeds the output dimensionality.

By \v{S}imon Sold\'at, V\'aclav \v{S}m\'idl
arXiv Statistics ML
Oct 2

IQS-BO: In-Context Query Selection for Bayesian Optimisation

IQS-BO introduces an in‑context query selection method for Bayesian optimisation that learns to choose evaluation points via supervised learning on synthetic priors. The approach uses a Prior‑data Fitted Network (PFN) to predict, in a single forward pass, the probability that each candidate maximises the objective, thereby amortising the decision step and eliminating the need for costly surrogate refitting or acquisition maximisation. Experiments show that IQS‑BO matches or surpasses traditional Gaussian‑process‑based BO and other in‑context methods on both synthetic and real‑world benchmarks, and that a mixture prior combining GP samples with challenging function types further improves performance.

By Luca Geminiani, Nadja Klein
arXiv Machine Learning
Oct 15

In-Context Batch Black-box Optimization via Flow Matching

In-Context Batch Black-box Optimization via Flow Matching introduces FMTR, an amortized method that learns a continuous, history-conditioned proposal distribution for variable-size batch sampling in expensive black-box optimization settings. FMTR is trained offline using conditional flow matching on Thompson-sampling argmaxes refined through a horizon-dependent Langevin pushforward map, enabling adaptive exploration-exploitation over the optimization horizon. At test time, FMTR generates batches without task-specific surrogate refitting or numerical acquisition optimization, achieving strong performance on synthetic and real-world benchmarks while significantly reducing batch selection computational cost.

By Quoc-Anh Hoang Nguyen, Xinyu Zhang, Daolang Huang, Julien Martinelli, Samuel Kaski
arXiv Machine Learning
Jul 27

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

arXiv:2607. 22238v1 Announce Type: new Abstract: Bayesian optimization (BO) is an optimization method that sequentially proposes the next candidate explainable variables for optimizing target variables by balancing exploration and exploitation.

By Hirotaka Sugawara, Yujin Taguchi, Kei Minagawa, Yusuke Hiki, Takashi Morikura, Akira Funahashi