LLMSYS-HPOBench: Hyperparameter Optimization Benchmark Suite for Real-World LLM Systems

As LLMs evolve from code completion systems into autonomous scientific agents, evaluating their ability to conduct experiments has become increasingly important. Existing benchmarks typically focus on static code generation, paper replication, or final answer correctness, but do not directly assess whether agents can interpret experimental evidence and use it to guide subsequent hyperparameter decisions. To address this gap, we introduce AgentHPOBench, a sequential benchmark comprising 30 executable machine learning tasks across seven research categories. Each task begins with a validated baseline run, after which an agent performs several sequential interventions. At each step, the agent observes the accumulated configurations, metrics, and logs before proposing the next valid configuration. We evaluate 12 widely used agents and conventional HPO baselines under a unified protocol. The results show that current agents exhibit measurable experimental optimization ability across domains, but still face clear limitations in sustained iterative refinement, complex log diagnosis, and consistent progress toward reported reference performance.

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.

Large language models (LLMs) have been proposed as hyperparameter-optimization (HPO) advisors that "warm-start" search from prior knowledge, proposing strong configurations in very few evaluations. We test that claim under a budget-matched, multi-seed protocol on eight PMLB tabular benchmarks, comparing an LLM advisor (LLM-OptFlow) against four classical baselines (random search, Optuna-TPE, Gaussian-process Bayesian optimization, and successive halving) over one shared search space, with paired tests and bootstrap 95% CIs across 8 x 5 = 40 (task, seed) units. The finding is cautionary. The advisor's strong first point is not an LLM output at all: like prior LLM-HPO systems the loop is seeded with a fixed default configuration, evaluated before any model call, which alone reaches 88.7% mean best-CV, identical to within 0.01 pp across all seven advisor models tested. The LLM's own proposals add only +0.40 pp of cross-validation accuracy over that seed and nothing on held-out test (LLM-Default = -0.01 pp, p = 0.92). When the same seed is granted to classical search, the apparent lead collapses: against seeded random search it leads by +0.20 pp at 2 evaluations, is tied by 5, and is behind by 12 (-0.37 pp). Without the seed, classical search ties the advisor by 12 evaluations and beats it by 40 (+0.6 to +0.8 pp, p <= 1e-4). Two LLM-specific behaviors survive: a single-task exploration failure (vehicle), and a rule-based confidence filter that removes ~33% of wasted compute without changing accuracy. The recommendation is deflationary: on tabular HPO, seed classical search with a sensible default; an LLM advisor adds no measurable generalization benefit and is overtaken within a handful of evaluations. We release the harness and a script that reproduces every statistic.