mlsanityData to 7 Oct 2026

Auto-Configuring Scientific Simulators with Lightweight Coding-Agent Adapters

arXiv 2606.09774 ↗First posted 8 Jun 2026cs.AI cs.CLcited by 1

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Abstract (arXiv)

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.

Key facts. Cited by 1 paper in the map (data through 7 Oct 2026). Builds on 18 of its 36 references that are in the map. First posted on arXiv 8 Jun 2026.

Builds on

18 of 36 references.

References · 18

  1. 2020Retrieval-Augmented Generation for Knowledge-Intensive NLP Taskscited by 9,160
  2. 2024SWE-agent: Agent-Computer Interfaces Enable Automated Software Engineeringcited by 1,628
  3. 2023Teaching Large Language Models to Self-Debugcited by 963
  4. 2023ChemCrow: Augmenting large-language models with chemistry toolscited by 609
  5. 2026Meta-Harness: End-to-End Optimization of Model Harnessescited by 248
  6. 2024ScienceAgentBench: Toward Rigorous Assessment of Language Agents for Data-Driven Scientific Discoverycited by 208
  7. 2026Agentic Harness Engineering: Observability-Driven Automatic Evolution of Coding-Agent Harnessescited by 119
  8. 2024Buffer of Thoughts: Thought-Augmented Reasoning with Large Language Modelscited by 91
  9. 2025In-the-Flow Agentic System Optimization for Effective Planning and Tool Usecited by 67
  10. 2024DA-Code: Agent Data Science Code Generation Benchmark for Large Language Modelscited by 57
  11. 2024MetaOpenFOAM: an LLM-based multi-agent framework for CFDcited by 39
  12. 2025MooseAgent: A LLM Based Multi-agent Framework for Automating Moose Simulationcited by 16
6 more
  1. 2025Foam-Agent 2.0: An End-to-End Composable Multi-Agent Framework for Automating CFD Simulation in OpenFOAMcited by 15
  2. 2025Eigen-1: Adaptive Multi-Agent Refinement with Monitor-Based RAG for Scientific Reasoningcited by 11
  3. 2025DynaMate: An Autonomous Agent for Protein-Ligand Molecular Dynamics Simulationscited by 6
  4. 2026MDAgent2: Large Language Model for Code Generation and Knowledge Q&A in Molecular Dynamicscited by 6
  5. 2026Agentic Scientific Simulation: Execution-Grounded Model Construction and Reconstructioncited by 4
  6. 2026Evaluating LLM-generated code for domain-specific languages: molecular dynamics with LAMMPScited by 2

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Citing papers per year: 2026: 1.

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  1. 2026PHREEQC-MCQ-200: A Diagnostic Benchmark for Tool-Augmented Scientific Simulator Agents
  2. 2026Glite ARF: Verifier-Driven Research with Parallel LLM Coding Agents
  3. 2026SciNav: A General Agent Framework for Scientific Coding Tasks
  4. 2025CodeDistiller: Automatically Generating Code Libraries for Scientific Coding Agents
  5. 2026On Accelerating Grounded Code Development for Research
  6. 2025SOCIA-nabla: Textual Gradient Meets Multi-Agent Orchestration for Automated Simulator Generation
  7. 2026MatClaw: An Autonomous Code-First LLM Agent for End-to-End Materials Exploration
  8. 2026A Judge Agent Closes the Reliability Gap in AI-Generated Scientific Simulation