CliqueFlowmer combines clique-based model-based optimization with transformer and flow models to generate materials that optimize target properties better than generative baselines.
To ground these results in rigorous physics, however, we have also conducted density functional theory (Kohn & Sham, 1965, DFT) evaluations of proposed materials
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Offline Materials Optimization with CliqueFlowmer
CliqueFlowmer combines clique-based model-based optimization with transformer and flow models to generate materials that optimize target properties better than generative baselines.