SimulRAG: Simulator-based RAG for Grounding LLMs in Long-form Scientific QA

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Abstract
Large language models (LLMs) show promise in solving scientific problems. They can help generate long-form answers for scientific questions, which are crucial for comprehensive understanding of complex phenomena that require detailed explanations spanning multiple interconnected concepts and evidence. However, LLMs often suffer from hallucination, especially in the challenging task of long-form scientific question answering. Retrieval-Augmented Generation (RAG) approaches can ground LLMs by incorporating external knowledge sources to improve trustworthiness. In this context, scientific simulators, which play a vital role in validating hypotheses, offer a particularly promising retrieval source to mitigate hallucination and enhance answer factuality. However, existing RAG approaches cannot be directly applied for scientific simulation-based retrieval due to two fundamental challenges: how to retrieve from scientific simulators, and how to efficiently verify and update long-form answers. To overcome these challenges, we propose the simulator-based RAG framework (SimulRAG) and provide a long-form scientific QA benchmark covering climate science and epidemiology with ground truth verified by both simulations and human annotators. In this framework, we propose a generalized simulator retrieval interface to transform between textual and numerical modalities. We further design a claim-level generation method that utilizes uncertainty estimation scores and simulator boundary assessment (UE+SBA) to efficiently verify and update claims. Extensive experiments demonstrate SimulRAG outperforms traditional RAG baselines by 30.4% in informativeness and 16.3% in factuality. UE+SBA further improves efficiency and quality for claim-level generation.
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