Conditional generative models double the rate of stable novel MAX phase structures by steering generation with MXene derivative counts and A-site binding energy surrogates, yielding five DFT-stable candidates out of ten tested.
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Conditional Generative Models Enable Targeted Exploration of MAX Phase Design Space
Conditional generative models double the rate of stable novel MAX phase structures by steering generation with MXene derivative counts and A-site binding energy surrogates, yielding five DFT-stable candidates out of ten tested.