# Catalyst Diffusion Transformer: Generative Inverse Design of Heterogeneous Catalysts

arXiv: https://arxiv.org/abs/2607.24272 · HTML: https://mlsanity.com/paper/2607.24272/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 12 of its 45 references that are in the map.
- First posted on arXiv 27 Jul 2026.

## Builds on (most cited first, 12 of 12)

- [Classifier-Free Diffusion Guidance](https://mlsanity.com/paper/2207.12598/) (2022)
- [Flow Matching for Generative Modeling](https://mlsanity.com/paper/2210.02747/) (2022)
- [Crystal Diffusion Variational Autoencoder for Periodic Material Generation](https://mlsanity.com/paper/2110.06197/) (2021)
- [The Open Catalyst 2020 (OC20) Dataset and Community Challenges](https://mlsanity.com/paper/2010.09990/) (2020)
- [UMA: A Family of Universal Models for Atoms](https://mlsanity.com/paper/2506.23971/) (2025)
- [The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts](https://mlsanity.com/paper/2206.08917/) (2022)
- [All-atom Diffusion Transformers: Unified generative modelling of molecules and materials](https://mlsanity.com/paper/2503.03965/) (2025)
- [Equivariant Energy-Guided SDE for Inverse Molecular Design](https://mlsanity.com/paper/2209.15408/) (2022)
- [An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage](https://mlsanity.com/paper/2010.09435/) (2020)
- [Geometry-Complete Diffusion for 3D Molecule Generation and Optimization](https://mlsanity.com/paper/2302.04313/) (2023)
- [AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion](https://mlsanity.com/paper/2405.03962/) (2024)
- [Catalyst GFlowNet for electrocatalyst design: A hydrogen evolution reaction case study](https://mlsanity.com/paper/2510.02142/) (2025)

## Abstract (arXiv)

The vast chemical design space and complex, interdependent design variables make catalyst discovery for targeted properties highly labor- and resource-intensive. Although generative models have emerged as a promising solution, existing approaches are generally limited to single-property conditioning or narrow chemical spaces. Here, we present Catalyst Diffusion Transformer (CatDiT), a unified framework for inverse catalyst design that generates valid and novel structures ranging from intermetallic alloys to oxide surfaces. By learning compressed latent representations, CatDiT enables efficient training and rapid sampling while supporting simultaneous conditioning on adsorbate type, binding energy, and catalyst class. The model provides reliable control of discrete properties and directional control of continuous properties, enriching candidate pools for reaction-specific catalyst discovery. As a representative application, multi-conditional generation for the nitrogen reduction reaction (NRR) yields 28 density functional theory (DFT)-relaxed alloy candidates that satisfy the target activity window and lie above the pure-metal *N-*H scaling line, corresponding to a ~1.5-fold enrichment over the source distribution. These results establish CatDiT as a practical and scalable approach for property-directed catalyst inverse design and targeted catalyst generation.