{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/gollum-gaussian-process-optimized-llms","title":"GOLLuM: Gaussian Process Optimized LLMs -- Reframing LLM Finetuning through Bayesian Optimization","arxiv_id":"2504.06265","date":"2025-04-08","proceeding":null,"authors":["Bojana Ranković","Philippe Schwaller"],"abstract":"Large Language Models (LLMs) can encode complex relationships in their latent spaces, yet harnessing them for optimization under uncertainty remains challenging. We address this gap with a novel architecture that reframes LLM finetuning as Gaussian process (GP) marginal likelihood optimization via deep kernel methods. We introduce LLM-based deep kernels, jointly optimized with GPs to preserve the benefits of both - LLMs to provide a rich and flexible input space for Bayesian optimization and - GPs to model this space with predictive uncertainty for more efficient sampling. Applied to Buchwald-Hartwig reaction optimization, our method nearly doubles the discovery rate of high-performing reactions compared to static LLM embeddings (from 24% to 43% coverage of the top 5% reactions in just 50 optimization iterations). We also observe a 14% improvement over domain-specific representations without requiring specialized features. Extensive empirical evaluation across 19 benchmarks - ranging from general chemistry to reaction and molecular property optimization - demonstrates our method's robustness, generality, and consistent improvements across: (1) tasks, (2) LLM architectures (encoder, decoder, encoder-decoder), (3) pretraining domains (chemistry-related or general-purpose) and (4) hyperparameter settings (tuned once on a single dataset). Finally, we explain these improvements: joint LLM-GP optimization through marginal likelihood implicitly performs contrastive learning, aligning representations to produce (1) better-structured embedding spaces, (2) improved uncertainty calibration, and (3) more efficient sampling - without requiring any external loss. This work provides both practical advances in sample-efficient optimization and insights into what makes effective Bayesian optimization.","url_abs":"https://arxiv.org/abs/2504.06265v2","url_pdf":"https://arxiv.org/pdf/2504.06265v2.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"gollum-gaussian-process-optimized-llms","repo_url":"https://github.com/schwallergroup/gollum","is_official":1,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"pytorch","reach":{"status":"ok","spdx":"NOASSERTION"}}],"tasks":[{"task_slug":"bayesian-optimization","task_name":"Bayesian Optimization"},{"task_slug":"contrastive-learning","task_name":"Contrastive Learning"},{"task_slug":"decoder","task_name":"Decoder"}],"methods":[{"method_slug":"gps","method_name":"GPS"},{"method_slug":"gaussian-process","method_name":"Gaussian Process"}],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":"https://app.syntology.ai/?focus=2504.06265","mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}