In-Context Black-Box Optimization with Unreliable Feedback

Bayesian optimization (BO) is a central tool for sample-efficient design, and latent-space Bayesian optimization (LSBO) extends it to structured objects such as molecules and proteins. In parallel, tabular foundation models such as TabPFN and TabICL now achieve state-of-the-art regression performance and are increasingly used as BO surrogates. Because their Bayesian behavior is induced by large synthetic pretraining collections, the composition of this pretraining distribution is crucial. LSBO creates a distinctive mismatch: the induced map from latent code to objective value differs markedly from the regression tasks used to train current in-context models. We address this mismatch by complementing the pretraining stage of tabular foundation model surrogates with synthetic optimization tasks defined on the latent space of a molecular VAE. The continued-pretraining objective features a regularizer that anchors the model to the original checkpoint, preserving its broad regression prior while avoiding overspecialization to the adaptation tasks. On held-out molecular optimization benchmarks, the resulting model achieves strong performance, supporting the relevance of LSBO-specific adaptation for in-context surrogates.

Sequential decision making in non-stationary and partially observable environments requires rapid adaptation to latent regime changes. However, existing Transformer decision models face a structural bottleneck in the retrieval mechanism: even when reward is used for training or exposed as an input token, attention retrieval remains primarily driven by observation-derived similarity. We formalize this limitation as feedback-blind retrieval, and formally show that, on feedback-informative tasks, observation-equivalent histories with different action-reward outcomes cannot be distinguished by any observation-only attention, resulting in suboptimal choice. To address this mismatch, we propose the Utility-Augmented Transformer (UAT), a new feedback-conditioned retrieval attention architecture in which a compact utility state modulates the query, key, and value projections, allowing action-reward history to directly alter context retrieval during the forward pass. UAT also enjoys an exact zero-gate degradation property that recovers the Vanilla Transformer when feedback is uninformative. Under finite-horizon compactness and Lipschitz assumptions, we prove that UAT strictly enlarges the observation-only Transformer class and can uniformly approximate feedback-dependent decision maps. Across four non-stationary benchmarks: synthetic navigation with hidden goal shifts, non-stationary sepsis treatment, cross-market portfolio allocation, and delayed-feedback recommendation, UAT consistently improves performance over observation-only, test-time adaptation, and input-level feedback baselines, with particularly large gains in noisier regimes that require stronger adaptation.

Bayesian Optimization (BO) is widely used for optimizing expensive black-box functions, yet many real-world optimization problems contain substantially richer information than function evaluations alone. Examples include training curves in hyperparameter optimization, expert notes and images in scientific experimentation, and prior knowledge about where optima may lie. We show that large language models (LLMs) can effectively leverage such rich auxiliary information to guide optimization. Motivated by these findings, we develop three methods for incorporating auxiliary information into BO using LLMs. Across hyperparameter optimization benchmarks and a real-world nuclear fusion optimization task, our methods consistently outperform both standard BO and existing LLM-based optimization approaches. Our results demonstrate the effectiveness of LLMs for leveraging rich auxiliary information in BO.