Paper
A Probabilistic Framework for LLM-Based Model Discovery
Authors
Stefan Wahl, Raphaela Schenk, Ali Farnoud, Jakob H. Macke, Daniel Gedon
Abstract
Automated methods for discovering mechanistic simulator models from observational data offer a promising path toward accelerating scientific progress. Such methods often take the form of agentic-style iterative workflows that repeatedly propose and revise candidate models by imitating human discovery processes. However, existing LLM-based approaches typically implement such workflows via hand-crafted heuristic procedures, without an explicit probabilistic formulation. We recast model discovery as probabilistic inference, i.e., as sampling from an unknown distribution over mechanistic models capable of explaining the data. This perspective provides a unified way to reason about model proposal, refinement, and selection within a single inference framework. As a concrete instantiation of this view, we introduce ModelSMC, an algorithm based on Sequential Monte Carlo sampling. ModelSMC represents candidate models as particles which are iteratively proposed and refined by an LLM, and weighted using likelihood-based criteria. Experiments on real-world scientific systems illustrate that this formulation discovers models with interpretable mechanisms and improves posterior predictive checks. More broadly, this perspective provides a probabilistic lens for understanding and developing LLM-based approaches to model discovery.
Metadata
Related papers
Vibe Coding XR: Accelerating AI + XR Prototyping with XR Blocks and Gemini
Ruofei Du, Benjamin Hersh, David Li, Nels Numan, Xun Qian, Yanhe Chen, Zhongy... • 2026-03-25
Comparing Developer and LLM Biases in Code Evaluation
Aditya Mittal, Ryan Shar, Zichu Wu, Shyam Agarwal, Tongshuang Wu, Chris Donah... • 2026-03-25
The Stochastic Gap: A Markovian Framework for Pre-Deployment Reliability and Oversight-Cost Auditing in Agentic Artificial Intelligence
Biplab Pal, Santanu Bhattacharya • 2026-03-25
Retrieval Improvements Do Not Guarantee Better Answers: A Study of RAG for AI Policy QA
Saahil Mathur, Ryan David Rittner, Vedant Ajit Thakur, Daniel Stuart Schiff, ... • 2026-03-25
MARCH: Multi-Agent Reinforced Self-Check for LLM Hallucination
Zhuo Li, Yupeng Zhang, Pengyu Cheng, Jiajun Song, Mengyu Zhou, Hao Li, Shujie... • 2026-03-25
Raw Data (Debug)
{
"raw_xml": "<entry>\n <id>http://arxiv.org/abs/2602.18266v1</id>\n <title>A Probabilistic Framework for LLM-Based Model Discovery</title>\n <updated>2026-02-20T14:49:53Z</updated>\n <link href='https://arxiv.org/abs/2602.18266v1' rel='alternate' type='text/html'/>\n <link href='https://arxiv.org/pdf/2602.18266v1' rel='related' title='pdf' type='application/pdf'/>\n <summary>Automated methods for discovering mechanistic simulator models from observational data offer a promising path toward accelerating scientific progress. Such methods often take the form of agentic-style iterative workflows that repeatedly propose and revise candidate models by imitating human discovery processes. However, existing LLM-based approaches typically implement such workflows via hand-crafted heuristic procedures, without an explicit probabilistic formulation. We recast model discovery as probabilistic inference, i.e., as sampling from an unknown distribution over mechanistic models capable of explaining the data. This perspective provides a unified way to reason about model proposal, refinement, and selection within a single inference framework. As a concrete instantiation of this view, we introduce ModelSMC, an algorithm based on Sequential Monte Carlo sampling. ModelSMC represents candidate models as particles which are iteratively proposed and refined by an LLM, and weighted using likelihood-based criteria. Experiments on real-world scientific systems illustrate that this formulation discovers models with interpretable mechanisms and improves posterior predictive checks. More broadly, this perspective provides a probabilistic lens for understanding and developing LLM-based approaches to model discovery.</summary>\n <category scheme='http://arxiv.org/schemas/atom' term='cs.LG'/>\n <published>2026-02-20T14:49:53Z</published>\n <arxiv:primary_category term='cs.LG'/>\n <author>\n <name>Stefan Wahl</name>\n </author>\n <author>\n <name>Raphaela Schenk</name>\n </author>\n <author>\n <name>Ali Farnoud</name>\n </author>\n <author>\n <name>Jakob H. Macke</name>\n </author>\n <author>\n <name>Daniel Gedon</name>\n </author>\n </entry>"
}