The Value of Mechanistic Priors in Sequential Decision Making

Large language models (LLMs) are increasingly used as heuristic advisors for black-box optimization, yet their suggestions and self-reported confidence are not necessarily calibrated to downstream objective values. This issue becomes more pronounced in multi-objective Bayesian optimization, where different objectives may require different expert knowledge and where an LLM expert can be useful for one objective but misleading for another. We study how to use LLM-generated expert priors in discrete multi-objective Bayesian optimization without blindly trusting them. We propose an objective-wise reputation-market mechanism that treats each expert-objective pair as a falsifiable prior source. Expert weights are updated online from observed objective feedback, discounted over time, and gated by market-level trust. We then introduce a decoupled counterfactual gate that can use the LLM prior without confidence, use it with confidence, or abstain from the LLM prior entirely. Across controlled synthetic stress tests and three molecule optimization benchmarks with \qwenflash{}-generated expert priors, we find that dynamic objective-wise calibration improves robustness over fixed LLM priors. However, raw LLM confidence is not reliably beneficial: on ESOL, confidence is positively correlated with prediction error; on FreeSolv, confidence can help; and on Lipophilicity, ignoring confidence remains strongest. Our fixed three-arm counterfactual gate improves over the first counterfactual variant on ESOL and FreeSolv, while an attempted margin portfolio exposes a useful negative result: margin selection should be acquisition-aware rather than based only on one-step prior error.

Confidence sequences based on test martingales provide time-uniform uncertainty quantification for the mean of bounded IID observations without parametric distributional assumptions. Their practical efficiency, however, depends strongly on the choice of martingale updates, and many existing constructions do not exploit prior information about plausible data-generating distributions or mean values. We propose a Bayes-assisted framework that uses a Bayesian working predictive model to adaptively construct confidence sequences. For each candidate mean and time point, the predictive distribution selects, among valid one-step martingale factors, the update maximising predictive expected log-growth; validity is therefore preserved even when the prior or working model is misspecified. We prove that if the predictive distribution is Wasserstein-consistent, the resulting procedure is asymptotically log-optimal, matching the per-sample log-growth of an oracle procedure with access to the true distribution. We instantiate the framework using robust predictives based on Dirichlet-process mixtures and Bayesian exponentially tilted empirical likelihood. Experiments on synthetic data, sequential best-arm identification for LLM evaluation, and prediction-powered inference show that informative priors can substantially reduce confidence-sequence width and sampling effort while retaining anytime-valid coverage.

Physical-structure priors such as conservation laws, Hamiltonian forms, and symmetries can improve scientific machine learning when correct, but can degrade predictions when misspecified. Existing methods usually enforce a chosen structure or tune a soft penalty, without a calibrated rule for deciding whether to impose a prior, how strongly to impose it, which prior to use, or which subset of candidate laws holds. We introduce SPADE, Structure-Prior Adaptive Decision Estimation, a closed-form framework that treats this problem as shrinkage of the structure-violating block of an unconstrained estimator. SPADE uses one exact specification test and one estimand: the test decides whether the prior is supported by data, Stein-unbiased James-Stein shrinkage sets the enforcement strength with an $O(σ^2/n)$ oracle guarantee, and a gate commits to the hard prior only when the test certifies it. The same test yields consistent nested structure selection and Benjamini-Hochberg control for subset discovery in non-nested constraint families. Across a linear-subspace prior, a reservoir conservation law, and a nonlinear Hamiltonian prior on Duffing dynamics, SPADE tracks the oracle, beats a neural-network baseline, reduces correct-prior regret from $10.3\%$ to $2.6\%$, matches cross-validation with $1/71$ of the solves, selects the correct structure with $100\%$ accuracy, and recovers partial laws with controlled false relaxation.