most citedMOFA: Discovering Materials for Carbon Capture with a GenAI- and Simulation-Based Workflow

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cs.DC2025★ 2 cited

MOFA: Discovering Materials for Carbon Capture with a GenAI- and Simulation-Based Workflow

Xiaoli Yan, Nathaniel Hudson, Hyun Park +15

We present MOFA, an open-source generative AI (GenAI) plus simulation workflow for high-throughput generation of metal-organic frameworks (MOFs) on large-scale high-performance com…