LEGO-MOF maps MOF linkers to an equivariant latent space for continuous editing and uses test-time optimization to achieve a 147.5% average boost in pure CO2 uptake while preserving structural validity.
arXiv preprint arXiv:2410.17270 (2024)
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Structural errors called 'structural demons' invalidate over half of top computational MOF screening candidates and can be reduced by keeping diffraction data with synthesis details and consistent curation.
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LEGO-MOF: Equivariant Latent Manipulation for Editable, Generative, and Optimizable MOF Design
LEGO-MOF maps MOF linkers to an equivariant latent space for continuous editing and uses test-time optimization to achieve a 147.5% average boost in pure CO2 uptake while preserving structural validity.
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Hunting Structural Demons in Digital Reticular Chemistry: Lessons from Metal-Organic Frameworks
Structural errors called 'structural demons' invalidate over half of top computational MOF screening candidates and can be reduced by keeping diffraction data with synthesis details and consistent curation.