Using large language models for enhancing accessibility for Monte Carlo photon transport simulations and beyond

Abstract

Significance Computational modeling and the use of simulation software tools are essential for biomedical optics research. Designing effective simulations often requires in-depth understanding of the underlying physical problems and proper configuration of the software settings, which often constitute key barriers for novice users including students. The rapid emergence of large language models (LLMs) offers new opportunities for natural-language-based interaction, but integrating them with technical software remains challenging because of their limited output reproducibility. Overcoming these limitations would allow more intuitive, efficient, and reproducible interaction between scientists and scientific software. Aim We investigate the use of LLMs in quantitative biophotonics simulation tools, with a goal of enabling novice users to build complex photon simulations using intuitive natural-language-based problem descriptions. Approach We have explored prompt engineering strategies that enable LLMs to bridge the gap between natural language descriptions and advanced simulation software by constraining LLM outputs using a data schema (i.e., format) and a modular component architecture, followed by deterministic validation to ensure correctness and reproducibility of the outputs. Results Using Monte Carlo eXtreme (MCX) – a widely used photon transport simulator – as an example, we showcase the capability of the proposed framework to convert user descriptions to structured simulation inputs. Benchmarked using 33 diverse natural language simulation descriptions, our LLM interface, MCX-LLM, achieves 98% accuracy and 99% repeatability, with an average processing time of 8.96 seconds per prompt. The framework also successfully handles various linguistic styles and diverse simulation settings, achieving a 100% success rate on 20 unconstrained real-world prompts. With only minor adjustments, our LLM interface also produces valid inputs for a finite-element-based diffusion solver to demonstrate generality towards other optical simulators. Conclusions By combining LLMs’ capability for textual data comprehension with structured constraints, this work provides a pathway to making complex scientific tools accessible while ensuring the reliability and technical correctness required for rigorous scientific research. MCX-LLM has been integrated with MCX Cloud accessible at https://mcx.space/cloud.