CatFlow mascot — a calico cat curled around a molecule

CatFlow

Co-generation of Slab–Adsorbate Systems via Flow Matching

ICML 2026 Accepted
Minkyu Kim · Nayoung Kim · Honghui Kim · Sungsoo Ahn

Overview

CatFlow co-generates slab structures and adsorbate configurations at the all-atom level via flow matching. A factorized representation reduces the modeling dimensionality of the slab-adsorbate system, and CatFlow outperforms baselines on both de novo generation and structure prediction over OC20. The model also demonstrates the capability for global minimum search.

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Generation & relaxation

CatFlow generates a slab–adsorbate system through a continuous-and-discrete flow-matching trajectory, then relaxes the structure with UMA-s-1p1. Relaxation drives the sample toward a thermodynamic local minimum.

Generation and relaxation trajectory
Generation, then relaxation, of a single sample.
Eads · unrelaxed
+2.1352 eV
Eads · relaxed
−1.8153 eV

Adsorption energy before and after relaxation. A negative relaxed Eads indicates a thermodynamically favorable adsorption configuration.

Interactive viewer

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Relaxed sample · C2H2O on an Ir/Ti slab

Concept

CatFlow concept diagram
CatFlow generates slab–adsorbate systems via flow matching on a factorized representation, capturing the coupling between surface geometry and adsorbate placement.

Co-generation trajectory

Co-generation trajectory
CatFlow simultaneously denoises the slab structure and adsorbate positions in a coupled manner, yielding physically consistent slab–adsorbate systems.

Citation

If you find CatFlow useful, please cite:

@article{kim2026catflow,
  title   = {CatFlow: Co-generation of Slab--Adsorbate Systems via Flow Matching},
  author  = {Kim, Minkyu and Kim, Nayoung and Kim, Honghui and Ahn, Sungsoo},
  journal = {arXiv preprint arXiv:2602.05372},
  year    = {2026}
}