AutoScout: Structured Optimization for Automating ML System Configuration

Hyperparameter Optimization (HPO) is essential for maximizing machine learning model performance, and its core challenge is sample efficiency: finding strong configurations within a limited budget. Because every HPO tool relies on a surrogate prior that imparts its own inductive bias, individual tools struggle once problems become sufficiently diverse and drift from these priors. Motivated by the reasoning and generalization capabilities of LLMs, recent work has explored using LLMs for HPO and reports improved per-iteration performance. Yet these methods share two limitations with a common origin: they use the LLM as a single-tool replacement evaluated by iteration count. (i) Deployed in place of prior tools, the LLM is itself constrained by its pretraining objective to one family of inductive-biased proposals; this single-source setup still fails to handle the full diversity of problems. (ii) Per-iteration evaluation ignores that, in real runs, LLM inference or tool execution is paid serially on top of model evaluation every round, so iteration-count gains do not translate into end-to-end wall-clock gains. We present ASAP, an agent-system co-design that addresses both limitations. On the agent side, ASAP uses the LLM to integrate a diverse pool of inductive-biased optimizers and to select among their proposals each round. On the system side, ASAP re-architects the loop to reduce end-to-end wall-clock while preserving regret quality: a prefix-stable prompt maximizes KV-cache reuse across rounds; speculation parallelism hides the remaining LLM and tool latency under model evaluation via a relative-error accept test; and a Self-Tuner adapts the speculation threshold from execution logs off the critical path. Extensive experiments on diverse modern HPO tasks show that ASAP consistently outperforms baselines, underscoring the value of tool integration and agent-system co-design.

Effectively configuring scalable large language model (LLM) experiments, spanning architecture design, hyperparameter tuning, and beyond, is crucial for advancing LLM research, as poor configuration choices can waste substantial computational resources and prevent models from realizing their full potential. Prior automated methods are designed for low-cost settings where repeated trial and error is feasible, but scalable LLM experiments are too expensive for such extensive iteration. To our knowledge, no work has addressed the automation of high-cost LLM experiment configurations, leaving this problem labor-intensive and dependent on expert intuition. Motivated by this gap, we propose AutoLLMResearch, an agentic framework that mimics how human researchers learn generalizable principles from low-fidelity experiments and extrapolate to efficiently identify promising configurations in expensive LLM settings. The core challenge is how to enable an agent to learn, through interaction with a multi-fidelity experimental environment that captures the structure of the LLM configuration landscape. To achieve this, we propose a systematic framework with two key components: 1) LLMConfig-Gym, a multi-fidelity environment encompassing four critical LLM experiment tasks, supported by over one million GPU hours of verifiable experiment outcomes; 2) A structured training pipeline that formulates configuration research as a long-horizon Markov Decision Process and accordingly incentivizes cross-fidelity extrapolation reasoning. Extensive evaluation against diverse strong baselines on held-out experiments demonstrates the effectiveness, generalization, and interpretability of our framework, supporting its potential as a practical and general solution for scalable real-world LLM experiment automation.

Many production systems can assess a configuration only by using it on live requests and observing noisy feedback. Modern agentic systems are a prominent example, with inference-time choices such as model selection, retrieval depth, prompting strategy, and decoding temperature, yet often with no representative validation data. We formalize this setting as Online Hyperparameter Optimization (OHPO) and cast it as an infinitely many-armed bandit over mixed and conditional search spaces. We introduce IMABO, a general framework that combines any bandit policy for choosing among already sampled configurations with any oracle for proposing new ones. We instantiate it with IMOSS, a restart-free anytime policy whose active set grows as $t^β$, and prove an expected cumulative quantile-regret bound of $O(p_ρ^{-1/β} + T^{(1+β)/2})$, where $β\in(0,1)$ controls active-set growth and $p_ρ$ lower-bounds the probability that a proposed configuration falls in the top-$ρ$ fraction of the search space. We combine IMOSS with three practical oracles: a Tree-structured Parzen Estimator, an incumbent-mutation oracle driven by a per-coordinate bandit, and a pretrained tabular foundation model, all three improving over the uniform random oracle baseline. IMABO outperforms all baselines in terms of regret across diverse OHPO settings, from tuning classical machine-learning models to configuring LLM-based agents. Our implementation is available at https://github.com/Tiime-Software/IMABO.