Discovering heterogeneous catalysts tailored for specific reaction intermediates remains a fundamental bottleneck in materials science. While traditional trial-and-error methods and recent generative models have shown promise, they struggle to capture the intrinsic coupling between surface geometry and adsorbate interactions. We propose CatFlow, a flow matching-based framework for de novo design and structure prediction of heterogeneous catalysts. Our model operates on a primitive cell-based factorized representation of the slab-adsorbate complex, reducing the number of learnable variables by an average of 9.2x while explicitly encoding the surface orientation of the slab-adsorbate interface. Experiments on the Open Catalyst 2020 dataset demonstrate that CatFlow significantly improves the structural fidelity of generated catalysts compared to autoregressive and sequential baselines. Further experiments show that the generated structures accurately capture the adsorption energy distributions of physically plausible interfaces and lie closer to thermodynamic local minima.
CatFlow generates a slab-adsorbate system through continuous and discrete flow matching trajectory, followed by structure relaxation using the UMA-s-1p1. The relaxation drives the generated structure toward a thermodynamic local minimum.
| Metric | Value |
|---|---|
| Eads (unrelaxed) | 2.1352 eV |
| Eads (relaxed) | -1.8153 eV |
Adsorption energy before and after relaxation. The negative relaxed Eads indicates a thermodynamically favorable adsorption configuration.
Explore the generated slab-adsorbate system structure interactively. Drag to rotate, scroll to zoom, and use the buttons below to control the view.
CatFlow generates slab-adsorbate systems via flow matching on a factorized representation, capturing the coupling between surface geometry and adsorbate placement.
Visualization of the co-generation process: CatFlow simultaneously generates the slab structure and adsorbate positions in a coupled manner, producing physically consistent slab-adsorbate systems.