OptScientist: Automated Discovery of Optimization Laws

Zhenyao Ma, Yue Liang and Jian-Qiao Zhu

Papers from arXiv.org

Abstract: Many scientific phenomena are best understood as outcomes of underlying optimization problems, yet automated scientific discovery has largely focused on recovering equations that describe observed input-output patterns. We introduce OptScientist, a novel automated framework for discovering compact symbolic optimization laws directly from data. OptScientist comprises (i) a model that infers symbolic optimization problems by first learning to represent data as an optimization problem and then extracting its symbolic form, and (ii) an LLM agentic system embedding the model in a discovery process that integrates theoretical priors from scientific literature, discovers candidate laws, abstracts their underlying mechanisms, and suggests new data to collect. We first evaluate OptScientist on OptFeynman, a novel benchmark of 99 physics-derived optimization problems, where OptScientist recovers ground-truth laws for over 80% of the problems and remains robust to noisy contextual information, while substantially outperforming machine-learning, symbolic, and LLM-based model-discovery baselines. On human risky choice and central-bank monetary policy, OptScientist discovers compact symbolic optimization laws that achieve held-out predictive performance competitive with leading baselines, while using few parameters and substantially fewer tokens than LLM baselines. Overall, OptScientist extends automated scientific discovery to uncovering optimization laws that generate observed phenomena, enabling automated theory building across the physical, biological, behavioral, and social sciences.

Date: 2026-10
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