Order Matters in Retrosynthesis: Structure-aware Generation via Reaction-Center-Guided Discrete Flow Matching
Fuente:
arXiv
Saved in:
| Main Authors: | Wang, Chenguang, Zhou, Zihan, Bai, Lei, Yu, Tianshu |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
A Unified Framework for Data-Free One-Step Sampling via Wasserstein Gradient Flows
by: Wang, Chenguang, et al.
Published: (2026)
by: Wang, Chenguang, et al.
Published: (2026)
RETRO SYNFLOW: Discrete Flow Matching for Accurate and Diverse Single-Step Retrosynthesis
by: Yadav, Robin, et al.
Published: (2025)
by: Yadav, Robin, et al.
Published: (2025)
Representation-Guided Discrete Molecular Graph Retrosynthesis
by: Huang, Jiahai, et al.
Published: (2026)
by: Huang, Jiahai, et al.
Published: (2026)
Incomplete Data, Complete Dynamics: A Diffusion Approach
by: Zhou, Zihan, et al.
Published: (2025)
by: Zhou, Zihan, et al.
Published: (2025)
Generating Physical Dynamics under Priors
by: Zhou, Zihan, et al.
Published: (2024)
by: Zhou, Zihan, et al.
Published: (2024)
Learning to Decouple Complex Systems
by: Zhou, Zihan, et al.
Published: (2023)
by: Zhou, Zihan, et al.
Published: (2023)
Are Your Generated Instances Truly Useful? GenBench-MILP: A Benchmark Suite for MILP Instance Generation
by: Luo, Yidong, et al.
Published: (2025)
by: Luo, Yidong, et al.
Published: (2025)
Towards Principled Task Grouping for Multi-Task Learning
by: Wang, Chenguang, et al.
Published: (2024)
by: Wang, Chenguang, et al.
Published: (2024)
Efficient Antibody Structure Refinement Using Energy-Guided SE(3) Flow Matching
by: Zhang, Jiying, et al.
Published: (2024)
by: Zhang, Jiying, et al.
Published: (2024)
Importance Weighted Score Matching for Diffusion Samplers with Enhanced Mode Coverage
by: Wang, Chenguang, et al.
Published: (2025)
by: Wang, Chenguang, et al.
Published: (2025)
Optimal-Transport-Guided Functional Flow Matching for Turbulent Field Generation in Hilbert Space
by: Kunpeng, Li, et al.
Published: (2026)
by: Kunpeng, Li, et al.
Published: (2026)
On Accelerating Diffusion-based Molecular Conformation Generation in SE(3)-invariant Space
by: Zhou, Zihan, et al.
Published: (2023)
by: Zhou, Zihan, et al.
Published: (2023)
Copy-Augmented Representation for Structure Invariant Template-Free Retrosynthesis
by: Zhuang, Jiaxi, et al.
Published: (2025)
by: Zhuang, Jiaxi, et al.
Published: (2025)
RxnNano:Training Compact LLMs for Chemical Reaction and Retrosynthesis Prediction via Hierarchical Curriculum Learning
by: Li, Ran, et al.
Published: (2026)
by: Li, Ran, et al.
Published: (2026)
FourierFlow: Frequency-aware Flow Matching for Generative Turbulence Modeling
by: Wang, Haixin, et al.
Published: (2025)
by: Wang, Haixin, et al.
Published: (2025)
Hierarchical Discrete Flow Matching for Graph Generation
by: Boget, Yoann, et al.
Published: (2026)
by: Boget, Yoann, et al.
Published: (2026)
Retro3D: A 3D-aware Template-free Method for Enhancing Retrosynthesis via Molecular Conformer Information
by: Zhuang, Jiaxi, et al.
Published: (2025)
by: Zhuang, Jiaxi, et al.
Published: (2025)
Discrete Guidance Matching: Exact Guidance for Discrete Flow Matching
by: Wan, Zhengyan, et al.
Published: (2025)
by: Wan, Zhengyan, et al.
Published: (2025)
Efficient Training of Multi-task Neural Solver for Combinatorial Optimization
by: Wang, Chenguang, et al.
Published: (2023)
by: Wang, Chenguang, et al.
Published: (2023)
Error Analysis of Discrete Flow with Generator Matching
by: Wan, Zhengyan, et al.
Published: (2025)
by: Wan, Zhengyan, et al.
Published: (2025)
Discrete Flow Matching
by: Gat, Itai, et al.
Published: (2024)
by: Gat, Itai, et al.
Published: (2024)
Retro-BLEU: Quantifying Chemical Plausibility of Retrosynthesis Routes through Reaction Template Sequence Analysis
by: Li, Junren, et al.
Published: (2023)
by: Li, Junren, et al.
Published: (2023)
SynBridge: Bridging Reaction States via Discrete Flow for Bidirectional Reaction Prediction
by: Lin, Haitao, et al.
Published: (2025)
by: Lin, Haitao, et al.
Published: (2025)
Beyond the Heatmap: A Rigorous Evaluation of Component Impact in MCTS-Based TSP Solvers
by: Pan, Xuanhao, et al.
Published: (2024)
by: Pan, Xuanhao, et al.
Published: (2024)
DeFoG: Discrete Flow Matching for Graph Generation
by: Qin, Yiming, et al.
Published: (2024)
by: Qin, Yiming, et al.
Published: (2024)
Tessellations of Semi-Discrete Flow Matching
by: Pierret, Emile, et al.
Published: (2026)
by: Pierret, Emile, et al.
Published: (2026)
Multi-Objective-Guided Discrete Flow Matching for Controllable Biological Sequence Design
by: Chen, Tong, et al.
Published: (2025)
by: Chen, Tong, et al.
Published: (2025)
Trustworthy Retrosynthesis: Eliminating Hallucinations with a Diverse Ensemble of Reaction Scorers
by: Sadowski, Michal, et al.
Published: (2025)
by: Sadowski, Michal, et al.
Published: (2025)
Source-Guided Flow Matching
by: Wang, Zifan, et al.
Published: (2025)
by: Wang, Zifan, et al.
Published: (2025)
On Diffusion Process in SE(3)-invariant Space
by: Zhou, Zihan, et al.
Published: (2024)
by: Zhou, Zihan, et al.
Published: (2024)
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
by: Shee, Yu, et al.
Published: (2024)
by: Shee, Yu, et al.
Published: (2024)
Boltzmann Generators for Condensed Matter via Riemannian Flow Matching
by: Hoffmann, Emil, et al.
Published: (2026)
by: Hoffmann, Emil, et al.
Published: (2026)
Prior-Guided Flow Matching for Target-Aware Molecule Design with Learnable Atom Number
by: Zhou, Jingyuan, et al.
Published: (2025)
by: Zhou, Jingyuan, et al.
Published: (2025)
Retro-Expert: Collaborative Reasoning for Interpretable Retrosynthesis
by: Li, Xinyi, et al.
Published: (2025)
by: Li, Xinyi, et al.
Published: (2025)
Real-Time Generative Policy via Langevin-Guided Flow Matching for Autonomous Driving
by: Zhu, Tianze, et al.
Published: (2026)
by: Zhu, Tianze, et al.
Published: (2026)
Edge-free but Structure-aware: Prototype-Guided Knowledge Distillation from GNNs to MLPs
by: Wu, Taiqiang, et al.
Published: (2023)
by: Wu, Taiqiang, et al.
Published: (2023)
Understanding Oversmoothing in Diffusion-Based GNNs From the Perspective of Operator Semigroup Theory
by: Zhao, Weichen, et al.
Published: (2024)
by: Zhao, Weichen, et al.
Published: (2024)
RetroDiff: Retrosynthesis as Multi-stage Distribution Interpolation
by: Wang, Yiming, et al.
Published: (2023)
by: Wang, Yiming, et al.
Published: (2023)
Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning
by: Torren-Peraire, Paula, et al.
Published: (2023)
by: Torren-Peraire, Paula, et al.
Published: (2023)
A Theoretical Analysis of Discrete Flow Matching Generative Models
by: Su, Maojiang, et al.
Published: (2025)
by: Su, Maojiang, et al.
Published: (2025)
Similar Items
-
A Unified Framework for Data-Free One-Step Sampling via Wasserstein Gradient Flows
by: Wang, Chenguang, et al.
Published: (2026) -
RETRO SYNFLOW: Discrete Flow Matching for Accurate and Diverse Single-Step Retrosynthesis
by: Yadav, Robin, et al.
Published: (2025) -
Representation-Guided Discrete Molecular Graph Retrosynthesis
by: Huang, Jiahai, et al.
Published: (2026) -
Incomplete Data, Complete Dynamics: A Diffusion Approach
by: Zhou, Zihan, et al.
Published: (2025) -
Generating Physical Dynamics under Priors
by: Zhou, Zihan, et al.
Published: (2024)