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Auto-Configuring Scientific Simulators with Lightweight Coding-Agent Adapters

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Configuring an advanced scientific simulator, translating a modeling goal into a valid, runnable input deck, is a persistent bottleneck that costs domain scientists hours to days. Input decks are executable interfaces: simulator-specific vocabulary, cross-file references, schema constraints, and validation rules must align before a simulation can run. We show that this bottleneck can be substantially reduced with a lightweight adapter around an off-the-shelf coding agent, rather than a bespoke simulator agent. Coding agents already navigate files, edit code, run commands, and repair outputs; what they lack is the simulator's executable contract, and rebuilding the agent loop risks discarding harness-calibrated tool-use and self-correction behavior. We introduce SIGA, a coding-agent adapter that supplies this contract through retrieval, procedural memory, agent-callable validation, and validation-gated termination while leaving the model and loop frozen. Because this contract is small and external, SIGA also supports adapter self-evolution: prior trajectories can rewrite the adapter contents without modifying the underlying agent. On GEOS, a multiphysics subsurface simulator, SIGA's main gain is reliability: on harder held-out tasks it improves TreeSim from 0.720 to 0.789 and reduces across-run standard deviation by about 16x by preventing empty or invalid decks. In a human calibration, SIGA reaches in about five minutes the deck quality a domain expert reached in about three hours. Transfers to OpenFOAM and LAMMPS show the recipe is portable but interface-dependent: completion gates help when structural completeness is the bottleneck, while memory and retrieval help when value correctness is.

Matthew Ho, Brian Liu, Jixuan Chen, Audrey Wang, Lianhui Qin• 2026

Related benchmarks

TaskDatasetResultRank
OpenFOAM case authoringn30 hybrid 30-task study derived from FoamGPT
Mean Score87
11
Simulation deck generationGEOS v1 (val)
TreeSim92.1
11
Simulation deck generationGEOS v1 (held-out-eval)
TreeSim Score78.9
6
Molecular-dynamics input-script authoringLAMMPS 9-task transfer benchmark
LLM-judge Mean Score7.78
4
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