SimulCost: A Cost-Aware Benchmark and Toolkit for Automating Physics Simulations with LLMs
Organizations: University of California San Diego · The Chinese University of Hong Kong, Shenzhen · Peking University · University of California, Los Angeles ·
Abstract
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
Figures & tables
| Benchmark | Domain | Tool Cost | Platform Indep. | Toolkit |
|---|---|---|---|---|
| TaskBench ( Shen et al., 2024 ) | General Tools | ✗ | – | ✗ |
| CATP-LLM ( Wu et al., 2025a ) | General Tools | ✓ | ✗ | ✗ |
| ScienceAgentBench ( Chen et al., 2025b ) | Data Science | ✗ | – | ✗ |
| DiscoveryBench ( Majumder et al., 2024 ) | Data Science | ✗ | – | ✗ |
| Auto-Bench ( Chen et al., 2025a ) | Causal Discovery | ✓ | ✓ | ✗ |
| MLE-Bench ( Chan et al., 2025 ) | ML Engineering | ✓ ∗ | ✗ | ✗ |
Appendix figures & tables37 assets
Supplementary material from the paper’s appendix.
Appendix
| Solver | Single | Multi | Single-only Params | Both Params | Low | Med | High |
| Analytical cost (main results) | |||||||
| Burgers 1D | 339 | 339 | – | beta , cfl , k , n_space | |||
| Diff-React 1D | 90 | 90 | – | cfl , n_space , tol | vary ∗ | vary ∗ | vary ∗ |
| Euler 1D | 197 | 197 | – | beta , cfl , k , n_space | |||
| Euler 2D | 232 | 232 | – | cfl , cg_tolerance , n_grid_x | |||
| FEM 2D | 103 | 103 | – | cfl , dx | vary ∗ | vary ∗ | vary ∗ |
| Component | Specification |
|---|---|
| CPU | Intel Core i9-14900KF (24-core, 2.4–6.0GHz) |
| Memory | 64GB DDR5 (2 32GB, 5200MHz) |
| GPU | NVIDIA GeForce RTX 4090 (24GB GDDR6X) |
| Model/Acc level | Low | Med | High | Ave | ||||
|---|---|---|---|---|---|---|---|---|
| Metrics | S | E | S | E | S | E | S | E |
| GPT-5 | 69.8 | 0.49 | 64.9 | 0.38 | 49.9 | 0.33 | 61.5 | 0.39 |
| Claude-3.7-Sonnet | 65.2 | 0.39 | 51.8 | 0.36 | 41.0 | 0.37 | 52.7 | 0.38 |
| Llama-3-70B-Instruct | 58.2 | 0.16 | 41.9 | 0.17 | 34.4 | 0.29 | 44.8 | 0.20 |
| Qwen3-32B | 61.6 | 0.46 | 42.8 | 0.39 | 34.6 | 0.33 | 46.3 | 0.39 |
| GPT-OSS-120B | 64.7 | 0.52 | 47.1 | 0.39 | 33.8 | 0.43 | 48.5 | 0.44 |
| Model/Acc level | Low | Med | High | Ave | ||||
|---|---|---|---|---|---|---|---|---|
| Metrics | S | E | S | E | S | E | S | E |
| GPT-5 | 85.5 | 0.69 | 80.9 | 0.59 | 75.9 | 0.72 | 80.8 | 0.66 |
| Claude-3.7-Sonnet | 65.6 | 0.37 | 66.0 | 0.32 | 66.6 | 0.43 | 66.1 | 0.37 |
| Llama-3-70B-Instruct | 69.2 | 0.40 | 73.2 | 0.38 | 69.5 | 0.54 | 70.6 | 0.43 |
| Qwen3-32B | 71.0 | 0.66 | 67.7 | 0.49 | 64.2 | 0.65 | 67.7 | 0.60 |
| GPT-OSS-120B | 74.2 | 0.86 | 78.1 | 0.54 | 79.1 | 0.64 | 77.1 | 0.67 |
| Model / Acc level | Low | Med | High | Ave | ||||
|---|---|---|---|---|---|---|---|---|
| Inference Modes | SR | MR | SR | MR | SR | MR | SR | MR |
| GPT-5 | 69.8 | 85.5 | 64.9 | 80.9 | 49.9 | 75.9 | 61.5 | 80.8 |
| Claude-3.7-Sonnet | 65.2 | 65.6 | 51.8 | 66.0 | 41.0 | 66.6 | 52.7 | 66.1 |
| Llama-3-70B-Instruct | 58.2 | 69.2 | 41.9 | 73.2 | 34.4 | 69.5 | 44.8 | 70.6 |
| Qwen3-32B | 61.6 | 71.0 | 42.8 | 67.7 | 34.6 | 64.2 | 46.3 | 67.7 |
| GPT-OSS-120B | 64.7 | 74.2 | 47.1 | 78.1 | 33.8 | 79.1 | 48.5 | 77.1 |
| Model / Acc level | Low | Med | High | Ave | ||||
|---|---|---|---|---|---|---|---|---|
| Inference Modes | SR | MR | SR | MR | SR | MR | SR | MR |
| GPT-5 | 0.49 | 0.69 | 0.38 | 0.59 | 0.33 | 0.72 | 0.39 | 0.66 |
| Claude-3.7-Sonnet | 0.39 | 0.37 | 0.36 | 0.32 | 0.37 | 0.43 | 0.38 | 0.37 |
| Llama-3-70B-Instruct | 0.16 | 0.40 | 0.17 | 0.38 | 0.29 | 0.54 | 0.20 | 0.43 |
| Qwen3-32B | 0.46 | 0.66 | 0.39 | 0.49 | 0.33 | 0.65 | 0.39 | 0.60 |
| GPT-OSS-120B | 0.52 | 0.86 | 0.39 | 0.54 | 0.43 | 0.64 | 0.44 | 0.67 |
| Model / Accuracy | Single | Multi | -value | |
|---|---|---|---|---|
| GPT-5 | 63.5% | 88.7% | +25.2% | 0.001 |
| Claude-3.7-Sonnet | 57.7% | 66.5% | +8.8% | 0.068 |
| Llama-3-70B-Instruct | 52.4% | 79.6% | +27.3% | 0.001 |
| Qwen3-32B | 47.6% | 71.2% | +23.6% | 0.001 |
| GPT-OSS-120B | 52.8% | 83.1% | +30.3% | 0.001 |
| Overall (High) | 46.8% | 77.4% | +30.5% | 0.001 |
| Model | Effect | SE | -value | Dataset Var. |
|---|---|---|---|---|
| All | +21.3% | 0.006 | 0.001 | 0.041 |
| GPT-5 | +24.7% | 0.011 | 0.001 | 0.000 |
| Claude-3.7-Sonnet | +7.0% | 0.014 | 0.001 | 0.000 |
| Llama-3-70B | +25.2% | 0.012 | 0.001 | 0.000 |
| Qwen3-32B | +22.2% | 0.012 | 0.001 | 0.000 |
| GPT-OSS-120B | +27.4% | 0.012 | 0.001 | 0.000 |
| Model | Accuracy | SR | (uncorr.) | (FDR) | Sig. |
|---|---|---|---|---|---|
| GPT-5 | Low | +23.5% | 0.001 | 0.001 | Yes |
| GPT-5 | Medium | +23.1% | 0.001 | 0.001 | Yes |
| GPT-5 | High | +29.0% | 0.001 | 0.001 | Yes |
| Claude-3.7-Sonnet | Low | -3.3% | 0.068 | 0.068 | No |
| Claude-3.7-Sonnet | Medium | +11.7% | 0.001 | 0.001 | Yes |
| Claude-3.7-Sonnet | High | +18.1% | 0.001 | 0.001 | Yes |
| Single-Round | Multi-Round | |||||||
|---|---|---|---|---|---|---|---|---|
| Dataset | Base | ICL | No-Cost | Mixed | Base | ICL | No-Cost | Mixed |
| Euler 1D | 38.1 | 50.3 | 67.0 | 66.4 | 50.8 | 39.8 | 39.7 | 39.8 |
| Heat 1D | 69.9 | 75.0 | 85.9 | 86.6 | 87.7 | 81.0 | 85.0 | 72.8 |
| MPM 2D | 34.3 | 49.7 | 63.0 | 71.3 | 35.2 | 36.4 | 35.4 | 28.7 |
| NS Trans. 2D | 38.3 | 68.3 | 73.4 | 71.2 | 78.5 | 72.7 | 70.3 | 69.7 |
| Single-Round | Multi-Round | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Effort Level | Low | Med | High | Low | Med | High | ||||||
| S | E | S | E | S | E | S | E | S | E | S | E | |
| Minimal | 74.2 | 0.39 | 60.5 | 0.29 | 48.0 | 0.19 | 81.7 | 0.66 | 84.5 | 0.50 | 84.8 | 0.70 |
| Medium | 68.1 | 0.43 | 62.1 | 0.28 | 50.0 | 0.15 | 86.5 | 0.71 | 81.8 | 0.52 | 75.1 | 0.64 |
| High | 70.4 | 0.44 | 60.8 | 0.29 | 58.6 | 0.19 | 87.9 | 0.62 | 78.3 | 0.51 | 76.0 | 0.56 |
| Method | Success Rate | Rel. Cost |
|---|---|---|
| Brute-force | 93.5% | 1.00 |
| Bisection | 97.8% | 1.08 |
| Nelder-Mead 1D | 97.8% | 1.42 |
| Model | Eff (SR) | RC (SR) | Eff (MR) | RC (MR) |
|---|---|---|---|---|
| GPT-OSS-120B | 0.44 | 0.49 | 0.67 | 0.91 |
| Qwen3-32B | 0.39 | 0.57 | 0.60 | 0.98 |
| GPT-5 | 0.39 | 1.17 | 0.66 | 1.18 |
| Claude-3.7-Sonnet | 0.38 | 0.72 | 0.37 | 2.08 |
| Llama-3-70B | 0.20 | 1.11 | 0.43 | 2.89 |
| Mode | Success Rate Shift | Efficiency Shift |
|---|---|---|
| Single-round | +0.069 | 0.047 |
| Multi-round | +0.072 | 0.090 |
| Metric | (Tool Search Internal) |
|---|---|
| Success Rate | +0.086 |
| Efficiency | 0.520 |
| Relative Cost | +2.363 |
| Profile | Precision | LLM Guess | Near-Optimal | Cost Ratio |
|---|---|---|---|---|
| p3 | High | 0.10 | 0.50 | 13.8 |
| p1 | Low | 0.25 | 0.50 | 5.7 |
| BO | LLM Avg | |||||
|---|---|---|---|---|---|---|
| Solver | Low | Med | High | Low | Med | High |
| Burgers 1D | 100 | 99 | 87 | 78 | 77 | 74 |
| Diff-React 1D | 76 | 48 | 50 | 81 | 74 | 75 |
| Euler 1D | 74 | 65 | 51 | 60 | 67 | 58 |
| Euler 2D | 93 | 98 | 100 | 91 | 90 | 89 |
| FEM 2D | 64 | 53 | 9 | 73 | 71 | 65 |
| BO | LLM Avg | |||||
|---|---|---|---|---|---|---|
| Solver | Low | Med | High | Low | Med | High |
| Burgers 1D | 0.36 | 0.41 | 0.67 | 0.78 | 0.70 | 0.85 |
| Diff-React 1D | 0.30 | 0.97 | 0.64 | 1.20 | 1.18 | 1.00 |
| Euler 1D | 0.99 | 1.08 | 1.18 | 1.21 | 0.78 | 0.79 |
| Euler 2D | 0.60 | 0.62 | 0.57 | 0.42 | 0.38 | 0.49 |
| FEM 2D | 0.30 | 0.20 | 0.48 | 0.46 | 0.51 | 0.73 |
| Group | Parameters | Description |
|---|---|---|
| Spatial | n_space , dx , nx , n_grid_x , … | Grid/mesh resolution parameters affecting spatial discretization accuracy. Most common across all solvers. |
| Temporal | cfl , dt | Timestep and CFL parameters controlling temporal stability and accuracy. |
| Tolerance | error_threshold , cg_tolerance , cg_atol , residual_threshold , … | Convergence tolerances for iterative solvers to control solution accuracy. |
| Misc | beta , k , t_init , relax , … | Physics-specific parameters (limiter coefficients, relaxation factors) varying by solver. |
| Model | Success Rate (%) | Efficiency | |||
|---|---|---|---|---|---|
| Single | Multi | Single | Multi | ||
| GPT-5 | 61.5 | 80.8 | +19.2 | 0.39 | 0.66 |
| Claude-3.7-Sonnet | 52.7 | 66.1 | +13.4 | 0.38 | 0.37 |
| Llama-3-70B-Instruct | 44.8 | 70.6 | +25.8 | 0.20 | 0.43 |
| Qwen3-32B | 46.3 | 67.7 | +21.3 | 0.39 | 0.60 |
| GPT-OSS-120B | 48.5 | 77.1 | +28.6 | 0.44 | 0.67 |
| Task Group | Success Rate (%) | Efficiency | |||
|---|---|---|---|---|---|
| Single | Multi | Single | Multi | ||
| Spatial | 55.5 | 75.7 | +20.2 | 0.28 | 0.62 |
| Temporal | 57.3 | 73.8 | +16.5 | 0.42 | 0.45 |
| Tolerance | 59.4 | 76.5 | +17.2 | 0.32 | 0.46 |
| Misc | 32.7 | 61.1 | +28.4 | 0.86 | 0.77 |
| Variant | Success Rate (%) | Efficiency | |||
|---|---|---|---|---|---|
| Single | Multi | Single | Multi | ||
| Base | 46.7 | 64.1 | +17.3 | 0.328 | 0.367 |
| Idealized ICL | 63.8 | 53.2 | -10.6 | 0.445 | 0.377 |
| Cost-Ignorant ICL | 73.4 | 53.1 | -20.3 | 0.364 | 0.470 |
| Mixed-Accuracy ICL | 75.4 | 46.3 | -29.1 | 0.572 | 0.435 |
| Solver | Model | Low | Med | High | Avg | ||||
|---|---|---|---|---|---|---|---|---|---|
| S | E | S | E | S | E | S | E | ||
| Burgers 1D | GPT-5 | 53.9 | 1.07 | 41.7 | 0.71 | 23.8 | 0.40 | 39.8 | 0.67 |
| Claude | 48.9 | 1.46 | 25.0 | 0.94 | 18.9 | 0.78 | 30.9 | 1.02 | |
| Llama | 62.2 | 0.55 | 56.7 | 0.26 | 21.7 | 0.85 | 46.9 | 0.50 | |
| Qwen | 33.3 | 1.26 | 25.0 | 0.68 | 15.6 | 0.95 | 24.6 | 0.93 | |
| GPT-OSS | 48.3 | 1.31 | 22.8 | 0.71 | 21.7 | 0.82 | 30.9 | 0.91 | |
| Solver | Model | Low | Med | High | Avg | ||||
|---|---|---|---|---|---|---|---|---|---|
| S | E | S | E | S | E | S | E | ||
| Burgers 1D | GPT-5 | 85.0 | 0.83 | 86.1 | 0.75 | 72.2 | 0.98 | 81.1 | 0.85 |
| Claude | 77.8 | 0.72 | 65.0 | 0.54 | 62.2 | 0.65 | 68.3 | 0.63 | |
| Llama | 79.4 | 0.53 | 80.0 | 0.53 | 57.5 | 0.68 | 72.3 | 0.57 | |
| Qwen | 66.7 | 0.84 | 63.9 | 0.91 | 59.2 | 1.10 | 63.2 | 0.94 | |
| GPT-OSS | 71.7 | 0.70 | 71.7 | 0.49 | 83.3 | 0.67 | 75.6 | 0.62 | |
| Solver | Model | Low | Med | High | Avg | ||||
|---|---|---|---|---|---|---|---|---|---|
| S | E | S | E | S | E | S | E | ||
| Heat 1D | GPT-5 | 88.0 | 0.38 | 80.0 | 0.36 | 55.4 | 0.05 | 74.5 | 0.19 |
| Claude | 96.0 | 0.45 | 68.0 | 0.99 | 45.6 | 0.53 | 69.9 | 0.62 | |
| Llama | 100.0 | 0.01 | 92.0 | 0.05 | 82.4 | 0.23 | 91.5 | 0.05 | |
| Qwen | 98.0 | 0.47 | 68.0 | 0.78 | 35.9 | 0.29 | 67.3 | 0.47 | |
| GPT-OSS | 100.0 | 0.71 | 65.3 | 0.56 | 33.0 | 0.94 | 66.1 | 0.72 | |
| Solver | Model | Low | Med | High | Avg | ||||
|---|---|---|---|---|---|---|---|---|---|
| S | E | S | E | S | E | S | E | ||
| Heat 1D | GPT-5 | 96.0 | 0.88 | 92.0 | 0.71 | 88.1 | 0.86 | 92.0 | 0.81 |
| Claude | 92.0 | 0.82 | 88.0 | 1.01 | 83.2 | 0.88 | 87.7 | 0.90 | |
| Llama | 92.0 | 0.66 | 93.3 | 0.51 | 86.8 | 0.53 | 90.7 | 0.56 | |
| Qwen | 92.0 | 0.85 | 88.7 | 0.73 | 84.6 | 0.81 | 88.4 | 0.80 | |
| GPT-OSS | 92.0 | 0.97 | 93.3 | 0.83 | 92.3 | 0.85 | 92.5 | 0.88 | |
| Solver | Model | Low | Med | High | Avg | ||||
|---|---|---|---|---|---|---|---|---|---|
| S | E | S | E | S | E | S | E | ||
| FEM 2D | GPT-5 | 73.0 | 0.13 | 80.0 | 0.14 | 39.7 | 0.47 | 64.3 | 0.20 |
| Claude | 73.0 | 0.19 | 58.4 | 0.14 | 52.6 | 0.31 | 61.3 | 0.20 | |
| Llama | 65.5 | 0.10 | 63.9 | 0.26 | 67.9 | 0.22 | 65.8 | 0.18 | |
| Qwen | 70.0 | 0.15 | 63.9 | 0.22 | 51.3 | 0.21 | 61.7 | 0.19 | |
| GPT-OSS | 42.0 | 0.23 | 51.9 | 0.39 | 49.6 | 0.20 | 47.8 | 0.26 | |
| Solver | Model | Low | Med | High | Avg | ||||
|---|---|---|---|---|---|---|---|---|---|
| S | E | S | E | S | E | S | E | ||
| FEM 2D | GPT-5 | 90.0 | 0.44 | 91.5 | 0.60 | 100.0 | 0.72 | 93.8 | 0.58 |
| Claude | 57.5 | 0.43 | 63.2 | 0.32 | 53.8 | 0.38 | 58.2 | 0.38 | |
| Llama | 46.0 | 0.10 | 48.5 | 0.21 | 37.2 | 0.38 | 43.9 | 0.20 | |
| Qwen | 75.5 | 0.45 | 66.9 | 0.61 | 60.3 | 0.68 | 67.5 | 0.57 | |
| GPT-OSS | 85.0 | 0.40 | 89.2 | 0.72 | 86.8 | 0.95 | 87.0 | 0.65 | |
| Solver | Model | Low | Med | High | Avg | ||||
|---|---|---|---|---|---|---|---|---|---|
| S | E | S | E | S | E | S | E | ||
| HM Linear | GPT-5 | 97.6 | 0.35 | 91.1 | 0.49 | 85.2 | 0.65 | 91.3 | 0.48 |
| Claude | 81.3 | 0.06 | 61.9 | 0.22 | 64.9 | 0.22 | 69.4 | 0.14 | |
| Llama | 77.2 | 0.04 | 54.2 | 0.59 | 36.7 | 0.70 | 56.0 | 0.25 | |
| Qwen | 81.3 | 0.05 | 56.2 | 0.80 | 45.0 | 0.65 | 60.8 | 0.30 | |
| GPT-OSS | 88.4 | 0.14 | 62.3 | 0.28 | 44.7 | 0.27 | 65.1 | 0.22 | |
| Solver | Model | Low | Med | High | Avg | ||||
|---|---|---|---|---|---|---|---|---|---|
| S | E | S | E | S | E | S | E | ||
| HM Linear | GPT-5 | 98.8 | 0.53 | 97.8 | 0.81 | 100.0 | 0.86 | 98.9 | 0.72 |
| Claude | 59.9 | 0.06 | 72.1 | 0.17 | 85.6 | 0.21 | 72.5 | 0.13 | |
| Llama | 66.7 | 0.12 | 65.3 | 0.35 | 64.4 | 0.41 | 65.5 | 0.26 | |
| Qwen | 84.9 | 0.09 | 68.3 | 0.14 | 63.0 | 0.86 | 72.1 | 0.22 | |
| GPT-OSS | 100.0 | 0.42 | 98.7 | 0.62 | 100.0 | 0.58 | 99.6 | 0.53 | |
| Solver | Model/Acc level | Low | Med | High | Ave | ||||
|---|---|---|---|---|---|---|---|---|---|
| Metrics | S | E | S | E | S | E | S | E | |
| EPOCH 1D | GPT-5 | 82.2 | 0.05 | 73.9 | 0.02 | 80.4 | 0.01 | 78.9 | 0.03 |
| Claude | 77.8 | 0.28 | 74.2 | 0.29 | 70.8 | 0.29 | 74.3 | 0.29 | |
| Llama | 51.1 | 0.15 | 42.9 | 0.13 | 61.6 | 0.10 | 51.9 | 0.13 | |
| GPT-OSS | 93.3 | 0.40 | 84.1 | 0.56 | 79.2 | 0.55 | 85.5 | 0.50 | |
| Solver | Model/Acc level | Low | Med | High | Ave | ||||
|---|---|---|---|---|---|---|---|---|---|
| Metrics | S | E | S | E | S | E | S | E | |
| EPOCH 1D | GPT-5 | 80.7 | 0.25 | 73.9 | 0.22 | 78.3 | 0.14 | 77.7 | 0.20 |
| Claude | 94.1 | 0.80 | 81.4 | 1.03 | 67.6 | 0.94 | 81.0 | 0.92 | |
| Llama | 75.6 | 0.39 | 70.4 | 0.51 | 67.7 | 0.56 | 71.2 | 0.48 | |
| GPT-OSS | 97.8 | 2.84 | 94.8 | 3.30 | 92.8 | 4.71 | 95.1 | 3.53 | |
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