Rethinking Bayesian Optimization for Co-Optimizing LLM Training Configurations

Optimization of LLM training and inference configurations, such as hyperparameters, data mixtures, and prompts, is critical to performance, but it is often approached heuristically in practice, leading to potentially suboptimal outcomes. By framing them as noisy, expensive, and derivative-free optimization problems, Bayesian optimization (BO) and other black-box optimization (BBO) methods offer a promising yet underexplored direction for principled, sample-efficient methods. However, LLM training and inference costs are prohibitively high for most of the BBO research community, and new methods are often only evaluated on synthetic test functions and small-scale datasets that fail to capture the challenges of modern LLM optimization problems. This impedes the development of BBO methods and makes it difficult to assess their effectiveness on modern LLM tasks. We introduce BoLT, the first LLM-centric benchmark that democratizes LLM research for the BBO community. BoLT is released at https://github.com/chewwt/bolt. BoLT covers broad and well-motivated LLM optimization problems, involving multi-fidelity, multi-objective, heteroscedastic noise, and high-dimensional search spaces. Each problem in BoLT is grounded in real experimental data and made fully reproducible and accessible through lightweight surrogate models fitted to the results of thousands of real LLM experiments. We benchmark BoLT against an extensive range of BO and BBO methods, showing that selected BO methods consistently outperform others across tasks and highlighting gaps in existing BBO methods on LLM tasks, underscoring the need to modernize benchmarks for the BBO community.

Recently, Morris et al. introduced TinyLoRA, a strategy for LLM fine-tuning which introduces arbitrarily few parameters, and demonstrated accuracy improvements using less than $10$ parameters rather than the ${\gtrsim 10,000}$ typically demanded by LoRA-based methods. However, that study continued to use gradient-based local search methods of the kind deployed for training multi-billion parameter LLMs in the first place. This article is predicated on the observation that, in the low dimensional setting, global optimization methods become tractable, unlocking Large language Model Bayesian Optimization (LlMBO). LlMBO is sample-efficient, gradient-free, memory-light, parallelizes across devices without synchronization, and, unlike policy-gradient methods, can optimize greedy-decoding accuracy directly. We describe numerical experiments comparing LlMBO against GRPO on fine-tuning tasks for a variety of models on a math benchmark suite which show that LlMBO can be a suitable alternative in this regime, matching or exceeding GRPO's fine tuning gains, while using a fraction of the compute and memory.

LLM post-training pipelines that combine supervised fine-tuning and reinforcement learning are difficult to configure under realistic compute budgets: the configuration space is high-dimensional and heterogeneous, stages are strongly coupled, and each end-to-end evaluation is expensive. We propose AutoPipe, a budget-aware two-phase framework for configuration selection in LLM post-training. Offline, AutoPipe learns a dataset-conditioned learning-to-rank surrogate from historical runs, capturing within-dataset preferences and providing transferable guidance toward promising regions of the configuration space. Online, for a new dataset, AutoPipe uses the offline guidance to steer Bayesian optimization and models dataset-specific deviations with a Gaussian-process residual surrogate. To reduce evaluation cost, each trial is early-stopped and scored by a learned predictor that maps early training signals to a low-cost proxy for final post-training performance. Experiments on biomedical reasoning tasks show that AutoPipe achieves performance comparable to full-fidelity HPO baselines at a fraction of their online cost, while outperforming offline-only approaches and early-stopped HPO variants.