Jiahe Huang

Yadi Cao, Sicheng Lai, Jiahe Huang et al.

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 2,916 single-round (initial guess) and 1,900 multi-round (adjustment by trial-and-error) tasks across 12 simulators from fluid dynamics, solid mechanics, and plasma physics. Each simulator's cost is analytically defined and platform-independent. Frontier LLMs achieve 46--64% success rates in single-round mode, dropping to 35--54% under high accuracy requirements, rendering their initial guesses unreliable especially for high accuracy tasks. Multi-round mode improves rates to 71--80%, but LLMs are 1.5--2.5x 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.

Jiahe Huang, Sihan Xu, Sharvaree Vadgama et al.

Generative models have emerged as a powerful paradigm for solving physics systems and modeling complex spatiotemporal dynamics. However, achieving high physical accuracy without incurring high computational cost remains a fundamental challenge, as existing approaches face a critical speed-fidelity trade-off. In this work, we introduce Recursive Flow Matching (RecFM), a generative framework for forecasting complex spatiotemporal dynamics. RecFM enforces self-consistency to align trajectories across discretization scales, reducing discretization errors and improving performance across metrics for physics-based tasks. To our knowledge, this is the first method to achieve high-fidelity one- and few-step (2-4 step) dynamic generation for scientific systems with performance comparable to state-of-the-art multi-step solvers. Across challenging scientific benchmarks, RecFM achieves up to a 20$\times$ speedup over leading diffusion-based emulators while improving predictive accuracy. Furthermore, RecFM reduces mean squared error by over 15% compared to vanilla flow matching, offering a scalable and efficient solution for real-time scientific emulation.

Aysin Tumay, Jiahe Huang, Elise Jortberg et al.

We study sequential decision-making with offline reinforcement learning (RL). Traditional offline RL policies may result in out-of-distribution (OOD) actions when training relies only on sparse offline representations. To ensure safe offline policies in a sparse state-action space, we explore how density estimation models can be integrated into model-based RL methods to avoid the OOD regions. Generative models are capable of explicitly modeling the density in sparse state-action spaces. Building on this, we introduce Generative OOD-regularized Model-based Policy Optimization (GORMPO), a density-regularized offline RL algorithm that uses generative density modeling to restrict policy updates to high-density areas of the dataset. Furthermore, we examine whether better OOD detection corresponds to better model-based offline policies. We compare (1) the OOD detection capabilities of various density estimators and (2) their performance within the GORMPO framework on a real-world medical dataset and sparse offline RL datasets. We theoretically guarantee GORMPO's performance under mild assumptions. Empirically, GORMPO outperforms state-of-the-art baselines by 17% on a real-world medical dataset and enhances the base model on the offline RL datasets. Our empirical findings show that better OOD detection generally results in improved policies in environments with stable dynamics, while conservative penalties with poor density estimation are favored when dynamics are uncertain.

Edward Li, Zichen Wang, Jiahe Huang et al.

We present a unified framework for solving partial differential equations (PDEs) using video-inpainting diffusion transformer models. Unlike existing methods that devise specialized strategies for either forward or inverse problems under full or partial observation, our approach unifies these tasks under a single, flexible generative framework. Specifically, we recast PDE-solving as a generalized inpainting problem, e.g., treating forward prediction as inferring missing spatiotemporal information of future states from initial conditions. To this end, we design a transformer-based architecture that conditions on arbitrary patterns of known data to infer missing values across time and space. Our method proposes pixel-space video diffusion models for fine-grained, high-fidelity inpainting and conditioning, while enhancing computational efficiency through hierarchical modeling. Extensive experiments show that our video inpainting-based diffusion model offers an accurate and versatile solution across a wide range of PDEs and problem setups, outperforming state-of-the-art baselines.

Jiahe Huang, Guandao Yang, Zichen Wang et al.

We introduce a general framework for solving partial differential equations (PDEs) using generative diffusion models. In particular, we focus on the scenarios where we do not have the full knowledge of the scene necessary to apply classical solvers. Most existing forward or inverse PDE approaches perform poorly when the observations on the data or the underlying coefficients are incomplete, which is a common assumption for real-world measurements. In this work, we propose DiffusionPDE that can simultaneously fill in the missing information and solve a PDE by modeling the joint distribution of the solution and coefficient spaces. We show that the learned generative priors lead to a versatile framework for accurately solving a wide range of PDEs under partial observation, significantly outperforming the state-of-the-art methods for both forward and inverse directions.