CatFlow is a flow-matching generative model that produces slab-adsorbate complexes with higher structural fidelity than autoregressive baselines on the Open Catalyst 2020 dataset.
The atomic species are assigned based on the input atomic numbers, and padding masks are applied to filter out invalid entries
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CatFlow: Co-generation of Slab-Adsorbate Systems via Flow Matching
CatFlow is a flow-matching generative model that produces slab-adsorbate complexes with higher structural fidelity than autoregressive baselines on the Open Catalyst 2020 dataset.