Fig. 5: Multi-target conditioning and Pore Crafting. | Nature Communications

Fig. 5: Multi-target conditioning and Pore Crafting.

From: Multi-modal conditional diffusion model using signed distance functions for metal-organic frameworks generation

Fig. 5

a Conditional generation targeted on void fraction (VF) and surface area (SA) simultaneously. The distributions of the generated structures with target values set of VF = 0.6 and SA = 5000 m2/g (blue), and VF = 0.3 and SA = 3000 m2/g (red) are represented. Each condition underwent 1000 generation trials, with star marks indicating the respective target points. Gray points represent the distribution of structures from the training dataset. b Conditional generation targeted on metal nodes and the largest cavity diameter (LCD). Two metal nodes, N206 and N599, were tested with combinations of three target LCD values (5, 15, and 25 Å). Similar to previous experiments, a total of 1000 generation trials were conducted for each condition. c Pore crafting of MOFFUSION to generate structures with user-tailored pore morphology. Structures featuring (i) an empty center pocket, and (ii) a 1D pore channel were successfully generated. Source data are provided as a Source Data file.

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