RaspAssistant as an Agentic Framework for Automating Adsorption Simulation Research in Porous Materials

arXiv:2610.27572v1 Announce Type: new Abstract: Porous-material adsorption studies require coordinated structure preparation, force-field selection, simulation, validation, and interpretation, making end-to-end automation difficult. We test whether RaspAssistant, a hierarchical multi-agent framework, can carry an adsorption study from force-field preparation through validation and downstream separation analysis. Across twelve multi-agent workflow-reproduction runs spanning four adsorption and separation benchmarks, overall scores ranged from 8.50 to 10.00 on a rubric evaluating workflow correc

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