SR-Scientist: Scientific Equation Discovery With Agentic AI
Shijie Xia, Yuhan Sun, Pengfei Liu
2025-10-15
Summary
This paper introduces a new system called SR-Scientist that uses large language models (LLMs) to not just *suggest* scientific equations, but to actually act like a scientist – testing and improving those equations automatically.
What's the problem?
Currently, LLMs are used in science to propose possible equations, but they don't do much beyond that. They rely on other programs to check if the equations are good, and a human usually needs to set up how that checking process works. This limits how much LLMs can contribute to actual scientific discovery because they aren't fully in control of the process.
What's the solution?
SR-Scientist gives the LLM more independence. It's designed to let the LLM write computer code to analyze data, turn its proposed equations into code that can be tested, run those tests, and then use the results to refine the equations – all without much human intervention. It essentially provides the LLM with tools to do experiments and learn from them, like a real scientist in a lab. They also used a technique called reinforcement learning to further improve the LLM's ability to discover good equations.
Why it matters?
This is important because it moves LLMs closer to being truly autonomous scientific researchers. By letting the LLM handle the entire process of equation discovery, from proposing ideas to testing and refining them, we can potentially accelerate scientific breakthroughs and explore new areas of research more efficiently. The system also proved to be reliable even with imperfect data and could apply what it learned to new situations.
Abstract
Recently, Large Language Models (LLMs) have been applied to scientific equation discovery, leveraging their embedded scientific knowledge for hypothesis generation. However, current methods typically confine LLMs to the role of an equation proposer within search algorithms like genetic programming. In this paper, we present SR-Scientist, a framework that elevates the LLM from a simple equation proposer to an autonomous AI scientist that writes code to analyze data, implements the equation as code, submits it for evaluation, and optimizes the equation based on experimental feedback. Specifically, we wrap the code interpreter into a set of tools for data analysis and equation evaluation. The agent is instructed to optimize the equation by utilizing these tools over a long horizon with minimal human-defined pipelines. Empirical results show that SR-Scientist outperforms baseline methods by an absolute margin of 6% to 35% on datasets covering four science disciplines. Additionally, we demonstrate our method's robustness to noise, the generalization of the discovered equations to out-of-domain data, and their symbolic accuracy. Furthermore, we develop an end-to-end reinforcement learning framework to enhance the agent's capabilities.