# Federated Discrete Denoising Diffusion Model for Molecular Generation with OpenFL

arXiv: https://arxiv.org/abs/2501.12523 · HTML: https://mlsanity.com/paper/2501.12523/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Placed in Flow matching, time series and science, one of 14 directions in Diffusion models.
- Builds on 6 of its 14 references that are in the map.
- First posted on arXiv 21 Jan 2025.

## Placed in

- Diffusion models / [Flow matching, time series and science](https://mlsanity.com/diffusion/flow-matching-time-series-and-science/)

## Builds on (most cited first, 6 of 6)

- [Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2006.11239/) (2020)
- [The Future of Digital Health with Federated Learning](https://mlsanity.com/paper/2003.08119/) (2020)
- [DiGress: Discrete Denoising diffusion for graph generation](https://mlsanity.com/paper/2209.14734/) (2022)
- [MolGAN: An implicit generative model for small molecular graphs](https://mlsanity.com/paper/1805.11973/) (2018)
- [GuacaMol: Benchmarking Models for De Novo Molecular Design](https://mlsanity.com/paper/1811.09621/) (2018)
- [OpenFL: An open-source framework for Federated Learning](https://mlsanity.com/paper/2105.06413/) (2021)

## Abstract (arXiv)

Generating unique molecules with biochemically desired properties to serve as viable drug candidates is a difficult task that requires specialized domain expertise. In recent years, diffusion models have shown promising results in accelerating the drug design process through AI-driven molecular generation. However, training these models requires massive amounts of data, which are often isolated in proprietary silos. OpenFL is a federated learning framework that enables privacy-preserving collaborative training across these decentralized data sites. In this work, we present a federated discrete denoising diffusion model that was trained using OpenFL. The federated model achieves comparable performance with a model trained on centralized data when evaluating the uniqueness and validity of the generated molecules. This demonstrates the utility of federated learning in the drug design process. OpenFL is available at: https://github.com/securefederatedai/openfl