Organizations: School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore · College of Computing and Data Science, Nanyang Technological University, Singapore · CEA, IRFM, F-13108 Saint Paul-lez-Durance, France
Accurate parameter selection is fundamental to gyrokinetic plasma simulations, yet current practices rely heavily on manual literature reviews, leading to inefficiencies and inconsistencies. We introduce Plasma GraphRAG, a novel framework that integrates Graph Retrieval-Augmented Generation (GraphRAG) with large language models (LLMs) for automated, physics-grounded parameter range identification. By constructing a domain-specific knowledge graph from curated plasma literature and enabling structured retrieval over graph-anchored entities and relations, Plasma GraphRAG enables LLMs to generate accurate, context-aware recommendations. Extensive evaluations across five metrics, comprehensiveness, diversity, grounding, hallucination, and empowerment, demonstrate that Plasma GraphRAG outperforms vanilla RAG by over 10% in overall quality and reduces hallucination rates by up to 25%. {Beyond enhancing simulation reliability, Plasma GraphRAG offers a methodology for accelerating scientific discovery across complex, data-rich domains.
Figures & tables
Fig. 1: LLM-guided parameter range recommendation grounded in structured retrieval.
Fig. 2: Visualization of sample user interactions with the Plasma GraphRAG and sample response generations. The answer is generated using GPT-4o as the generator.
Fig. 3: Experiment results for comparing performance between GraphRAG and Vanilla RAG with GPT-4o.
Fig. 4: Experiment results for comparing performance between GraphRAG with Llama3.1-8b and GraphRAG with GPT-4o.
Fig. 5: Components in the Knowledge Graph constructed with Llama3.1-8b and GPT-3.5-turbo.
Fig. 6: Experiment results for comparing performance between GraphRAG with DeepSeek-R1 and GraphRAG with Claude 3.7 Sonnet.
Fig. 7: Scores of Llama models (3B, 8B, 70B) across five evaluation metrics, showing clear gains with larger model sizes.
Fig. 8: Comparison of multiple LLM families, where ultra-large models (GPT-4o, Claude) outperform smaller Llamas and DeepSeek-R1 shows strength in diversity.
Evaluating LLM agents for scientific tasks has focused on token costs while ignoring tool-use costs like simulation time and experimental resources. As a result, metrics like pass@k become impractical under realistic budget constraints. To address this gap, we introduce SimulCost, the first benchmark targeting cost-sensitive parameter tuning in physics simulations. SimulCost compares LLM tuning cost-sensitive parameters against traditional scanning approach in both accuracy and computational cost, spanning 2,643 single-round (initial guess) and 2,304 multi-round (adjustment by trial-and-error) tasks across 11 simulators from fluid dynamics, solid mechanics, and plasma physics, whose costs are analytically defined and platform-independent. A twelfth simulator, a production plasma code measurable only by wall clock, is reported separately. Frontier LLMs achieve 45-62% success rates in single-round mode, dropping to 34-50% under high accuracy requirements, rendering their initial guesses unreliable especially for high accuracy tasks. Multi-round mode improves rates to 66-81%, but LLMs are 1.5-2.7x slower than traditional scanning, making them uneconomical choices. We also investigate parameter group correlations for knowledge transfer potential, and the impact of in-context examples and reasoning effort, providing practical implications for deployment and fine-tuning. We open-source SimulCost as a static benchmark and extensible toolkit to facilitate research on improving cost-aware agentic designs for physics simulations, and for expanding new simulation environments. Code and data are available at https://github.com/Rose-STL-Lab/SimulCost-Bench
Yadi Cao, Sicheng Lai, Jiahe Huang +12
University of California San Diego · The Chinese University of Hong Kong, Shenzhen · Peking University +3
We introduce PersonalAI 2.0 (PAI-2), a novel framework designed to enhance LLM-based systems through integration of external knowledge graphs (KGs). The proposed approach addresses key limitations of existing Graph Retrieval-Augmented Generation (GraphRAG) methods by incorporating a dynamic, multistage pipeline. The central point of the PAI-2 design is its ability to perform adaptive, iterative information search, guided by extracted entities, matched graph vertices and generated clue-queries. Conducted evaluation on five benchmarks (Natural Questions, TriviaQA, HotpotQA, 2WikiMultihopQA and MuSiQue) demonstrates an improvement in the factual correctness of generated answers compared to baseline methods (LightRAG, RAPTOR, HippoRAG 2 and PAI-1). PAI-2 achieves a 9 percentage points (pp) average gain by LLM-as-a-Judge on 2WikiMultihopQA and MuSiQue benchmarks, and attains comparable accuracy to HippoRAG 2 on the TriviaQA and HotpotQA benchmarks with Qwen2.5 7B and multilingual-e5-large reflecting its effectiveness in reducing hallucination rates and increasing recall. We show that enabled search plan enhancement mechanism gain in average a 18 pp boost compared to disabled one by LLM-as-a-Judge across five benchmarks. In addition, an ablation study reveals that PAI-2 achieves superior result on the MINE-1 benchmark, obtaining an 89% information-retention score with Qwen2.5 7B and multilingual-e5-large. Collectively, these findings underscore the potential of PAI-2 to serve as a reusable component for personalized AI applications, which require context-aware knowledge-representation and reasoning capabilities. The source code of PAI-2 is available at the following link: https://github.com/Dzigen/PersonalAI.
Mikhail Menschikov, Matvey Iskornev, Alexander Kharitonov +8
Skoltech, Moscow, Russia · SberAI, Moscow, Russia · Huawei, Moscow, Russia +4
Machine learning surrogate models offer a promising path toward accelerating plasma turbulence simulations. We present PreVAE-Turb, a surrogate modeling framework that leverages pre-trained variational autoencoders (VAEs) from the Stable Diffusion image generation model for efficient spatial compression of turbulence fields. The pre-trained VAE is fine-tuned on turbulence data using a physics-informed loss function that includes a spectral loss operating in Fourier space to enforce spectral accuracy across scales. The VAE is combined with convolutional long short-term memory (ConvLSTM) networks to learn temporal dynamics in latent space, with a manifold consistency error metric that monitors encode--decode consistency during autoregressive rollouts. We validate the framework on two-dimensional Hasegawa-Wakatani drift-wave turbulence and extend it to gyrokinetic turbulence from the GENE code, where a four-channel adaptation simultaneously predicts electrostatic potential, density, and parallel/perpendicular temperature fluctuations without requiring architecture redesign. Once trained, inference generates thousands of time steps in seconds on a single GPU, providing substantial computational acceleration compared to direct numerical simulation. The pre-trained approach offers a transferable methodology broadly applicable to various turbulence simulation codes.
Minglei Yang, Marshall Nicholson, Diego Del-Castillo-Negrete +2
Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA · Grand Valley State University, Allendale, MI, 49401, USA · University of Texas at Austin, Austin, TX, 78712, USA