Human-in-the-Loop Meta Bayesian Optimization for Fusion Energy and Scientific Applications

Offline-trained surrogates for Inertial Confinement Fusion (ICF) suffer a well-known failure mode that iterative optimizers drive inputs into out-of-distribution (OOD) regions where predictions become unreliable. Here we present Co4ICF, a co-evolving framework that couples a physics-informed surrogate with a PPO-based pulse optimizer. The surrogate is iteratively fine-tuned on policy-induced trajectories, correcting extrapolation errors as the optimizer shifts the input distribution; the optimizer queries this evolving surrogate as a fast environment. In the 1D MULTI environment, Co4ICF achieves 146.1% normalized yield based on current laser design baseline; as a post-hoc cross-fidelity check, the optimized pulse further attains 246.9% normalized yield when directly evaluated in 2D-MULTI without any 2D training or fine-tuning. Budget-matched ablations support that the gains are not explained solely by additional simulation data and are consistent with the co-evolving mechanism playing a key role. We release a large-scale MULTI-IFE simulation dataset to support future benchmarking.

The high cost and data scarcity in scientific exploration have motivated the use of large language models (LLMs) as knowledge-driven components in Bayesian optimization (BO). However, existing approaches typically embed LLMs directly into the sampling or surrogate modeling pipeline, without fully leveraging their significantly lower evaluation cost compared to real-world experiments. To address this limitation, we propose LLM-Accelerated Bayesian Optimization (LABO), a framework that combines LLM predictions with experimental observations within a single BO loop. LABO employs a gating criterion to dynamically balance the reliance on LLM predictions versus actual experiments. By leveraging inexpensive LLM evaluations to broadly explore the search space and reserving costly real experiments only for regions with high uncertainty, LABO achieves more sample-efficient optimization. We provide a theoretical analysis with a cumulative regret bound that formalizes this efficiency gain. Empirical results across diverse scientific tasks demonstrate that LABO consistently outperforms existing methods under identical experimental budgets. Our results suggest that LABO offers a practical and theoretically grounded approach for integrating LLMs into scientific discovery workflows.

Human-in-the-loop Bayesian optimization (HITL BO) methods utilize human expertise to improve the sample-efficiency of BO. Most HITL BO methods assume that a domain expert can quantify their knowledge, for instance by pinpointing query locations or specifying their prior beliefs about the location of the maximum as a probability distribution. However, since human expertise is often tacit and cannot be explicitly quantified, we consider a setting where domain knowledge of an expert is elicited via pairwise comparisons of designs. We interpret the expert's pairwise judgements as noisy evidence about the values of the observable objective function and develop a principled method for combining the information obtained via direct observations and pairwise queries. Specifically, we derive a cost-aware value-of-information acquisition function that balances direct observations against pairwise queries. The proposed method approaches the convex hull of the trajectories of the individual information sources: when pairwise queries are cheap it substantially improves sample-efficiency over observation-only BO, and when pairwise queries are costly or noisy, it recovers the performance of standard BO by relying on direct observations alone.