activity
20222026
most citedA generative artificial intelligence framework based on a molecular diffusion model for the design of metal-organic frameworks for carbon capture

102 citations · 115 across the 7 of their papers we have counts for

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Showing 2025Show all

2 papers · 1 filter

cs.LG2025

Steering an Active Learning Workflow Towards Novel Materials Discovery via Queue Prioritization

Marcus Schwarting, Logan Ward, Nathaniel Hudson +5

Generative AI poses both opportunities and risks for solving inverse design problems in the sciences. Generative tools provide the ability to expand and refine a search space auton…

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…