
arXiv:2602.18266v2 Announce Type: replace 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 fro
The rapid advancement and limitations of current LLM-based autonomous systems necessitate more robust and theoretically grounded methodologies for AI-driven discovery, leading to this probabilistic framework.
This development proposes a more rigorous and effective pathway for AI to autonomously discover and refine scientific models, potentially accelerating scientific progress across numerous fields.
Model discovery, traditionally driven by human intuition and heuristic LLM applications, can now be framed and executed as a more systematic and probabilistically governed inference problem.
- · AI/ML researchers
- · Scientific research institutions
- · Discovery-driven industries (e.g., pharma, materials science)
- · AI agent developers
- · AI systems relying on ad hoc heuristic design
- · Traditional manual model discovery processes
More reliable and efficient automated scientific discovery processes will emerge.
The cost and time required for developing new scientific models will decrease significantly.
Accelerated foundational scientific breakthroughs could lead to new industries and unforeseen technological advancements.
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Read at arXiv cs.LG