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globus-labs / mof-generation-at-scale

Create new MOFs by combining generative AI and simulation on HPC
MIT License
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Use the size prediction GNN #67

Open WardLT opened 8 months ago

WardLT commented 8 months ago

Have the input to the workflow be a range of molecule sizes (i.e., distances between the anchor groups) rather than a fixed number of atoms to place in the center