RaspAssistant as an Agentic Framework for Automating Adsorption Simulation Research in Porous Materials
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 correctness, simulation validity, and analysis consistency. In a separate eight-case force-field extraction benchmark, the mean weighted score was 0.96...
| Authors | Marko Petković, Susanne Gooijer, José Manuel Vicent-Luna et al. |
|---|---|
| Primary category | cs.AI |
| Published | 20 October 2026 |
| Last updated at source | 20 October 2026 |
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