# SynBridge: Bridging Reaction States via Discrete Flow for Bidirectional Reaction Prediction

arXiv: https://arxiv.org/abs/2507.08475 · HTML: https://mlsanity.com/paper/2507.08475/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 32 of its 43 references that are in the map.
- First posted on arXiv 11 Jul 2025.

## Builds on (most cited first, 30 of 32)

- [BERT: Pre-training of Deep Bidirectional Transformers for Language Understanding](https://mlsanity.com/paper/1810.04805/) (2018)
- [Learning Transferable Visual Models From Natural Language Supervision](https://mlsanity.com/paper/2103.00020/) (2021)
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- [High-Resolution Image Synthesis with Latent Diffusion Models](https://mlsanity.com/paper/2112.10752/) (2021)
- [Exploring the Limits of Transfer Learning with a Unified Text-to-Text Transformer](https://mlsanity.com/paper/1910.10683/) (2019)
- [Denoising Diffusion Implicit Models](https://mlsanity.com/paper/2010.02502/) (2020)
- [Score-Based Generative Modeling through Stochastic Differential Equations](https://mlsanity.com/paper/2011.13456/) (2020)
- [Photorealistic Text-to-Image Diffusion Models with Deep Language Understanding](https://mlsanity.com/paper/2205.11487/) (2022)
- [Flow Matching for Generative Modeling](https://mlsanity.com/paper/2210.02747/) (2022)
- [Adding Conditional Control to Text-to-Image Diffusion Models](https://mlsanity.com/paper/2302.05543/) (2023)
- [Zero-Shot Text-to-Image Generation](https://mlsanity.com/paper/2102.12092/) (2021)
- [Prefix-Tuning: Optimizing Continuous Prompts for Generation](https://mlsanity.com/paper/2101.00190/) (2021)
- [GLIDE: Towards Photorealistic Image Generation and Editing with Text-Guided Diffusion Models](https://mlsanity.com/paper/2112.10741/) (2021)
- [Learning to Prompt for Vision-Language Models](https://mlsanity.com/paper/2109.01134/) (2021)
- [Visual Prompt Tuning](https://mlsanity.com/paper/2203.12119/) (2022)
- [Stochastic Interpolants: A Unifying Framework for Flows and Diffusions](https://mlsanity.com/paper/2303.08797/) (2023)
- [Improving and generalizing flow-based generative models with minibatch optimal transport](https://mlsanity.com/paper/2302.00482/) (2023)
- [SiT: Exploring Flow and Diffusion-based Generative Models with Scalable Interpolant Transformers](https://mlsanity.com/paper/2401.08740/) (2024)
- [DiffuSeq: Sequence to Sequence Text Generation with Diffusion Models](https://mlsanity.com/paper/2210.08933/) (2022)
- [Flow Matching Guide and Code](https://mlsanity.com/paper/2412.06264/) (2024)
- [Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction](https://mlsanity.com/paper/1811.02633/) (2018)
- [Large-Scale Chemical Language Representations Capture Molecular Structure and Properties](https://mlsanity.com/paper/2106.09553/) (2021)
- [Denoising Diffusion Bridge Models](https://mlsanity.com/paper/2309.16948/) (2023)
- [Retrosynthesis Prediction with Conditional Graph Logic Network](https://mlsanity.com/paper/2001.01408/) (2020)
- [Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network](https://mlsanity.com/paper/1709.04555/) (2017)
- [Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits](https://mlsanity.com/paper/2006.15426/) (2020)
- [Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks](https://mlsanity.com/paper/2012.06051/) (2020)
- [Multitask Vision-Language Prompt Tuning](https://mlsanity.com/paper/2211.11720/) (2022)
- [RetroBridge: Modeling Retrosynthesis with Markov Bridges](https://mlsanity.com/paper/2308.16212/) (2023)

## Abstract (arXiv)

The essence of a chemical reaction lies in the redistribution and reorganization of electrons, which is often manifested through electron transfer or the migration of electron pairs. These changes are inherently discrete and abrupt in the physical world, such as alterations in the charge states of atoms or the formation and breaking of chemical bonds. To model the transition of states, we propose SynBridge, a bidirectional flow-based generative model to achieve multi-task reaction prediction. By leveraging a graph-to-graph transformer network architecture and discrete flow bridges between any two discrete distributions, SynBridge captures bidirectional chemical transformations between graphs of reactants and products through the bonds' and atoms' discrete states. We further demonstrate the effectiveness of our method through extensive experiments on three benchmark datasets (USPTO-50K, USPTO-MIT, Pistachio), achieving state-of-the-art performance in both forward and retrosynthesis tasks. Our ablation studies and noise scheduling analysis reveal the benefits of structured diffusion over discrete spaces for reaction prediction.