Saved in:
| Main Author: | Zhao, Youjun |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2512.10770 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Copy-Augmented Representation for Structure Invariant Template-Free Retrosynthesis
by: Zhuang, Jiaxi, et al.
Published: (2025)
by: Zhuang, Jiaxi, et al.
Published: (2025)
Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models
by: Chen, Shuan, et al.
Published: (2024)
by: Chen, Shuan, et al.
Published: (2024)
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis
by: Yao, Lin, et al.
Published: (2023)
by: Yao, Lin, et al.
Published: (2023)
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment
by: Zeng, Kaipeng, et al.
Published: (2024)
by: Zeng, Kaipeng, et al.
Published: (2024)
Representation-Guided Discrete Molecular Graph Retrosynthesis
by: Huang, Jiahai, et al.
Published: (2026)
by: Huang, Jiahai, et al.
Published: (2026)
ConRetroBert: EMA Stabilized Dual Encoders for Template-Based Single-Step Retrosynthesis
by: Basher, Mohammad Jahid Ibna, et al.
Published: (2026)
by: Basher, Mohammad Jahid Ibna, et al.
Published: (2026)
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)
Retrosynthesis Prediction via Search in (Hyper) Graph
by: Lan, Zixun, et al.
Published: (2024)
by: Lan, Zixun, et al.
Published: (2024)
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)
DiffER: Categorical Diffusion for Chemical Retrosynthesis
by: Current, Sean, et al.
Published: (2025)
by: Current, Sean, 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)
Re-evaluating Retrosynthesis Algorithms with Syntheseus
by: Maziarz, Krzysztof, et al.
Published: (2023)
by: Maziarz, Krzysztof, et al.
Published: (2023)
RetroBridge: Modeling Retrosynthesis with Markov Bridges
by: Igashov, Ilia, et al.
Published: (2023)
by: Igashov, Ilia, et al.
Published: (2023)
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets
by: Gaiński, Piotr, et al.
Published: (2024)
by: Gaiński, Piotr, 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)
Retrosynthesis prediction enhanced by in-silico reaction data augmentation
by: Zhang, Xu, et al.
Published: (2024)
by: Zhang, Xu, et al.
Published: (2024)
RetroReasoner: A Reasoning LLM for Strategic Retrosynthesis Prediction
by: Ko, Hanbum, et al.
Published: (2026)
by: Ko, Hanbum, et al.
Published: (2026)
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
by: Shee, Yu, et al.
Published: (2024)
by: Shee, Yu, et al.
Published: (2024)
Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert Knowledge
by: Noh, Heewoong, et al.
Published: (2024)
by: Noh, Heewoong, et al.
Published: (2024)
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)
Atom-anchored LLMs speak Chemistry: A Retrosynthesis Demonstration
by: Hassen, Alan Kai, et al.
Published: (2025)
by: Hassen, Alan Kai, et al.
Published: (2025)
BatGPT-Chem: A Foundation Large Model For Retrosynthesis Prediction
by: Yang, Yifei, et al.
Published: (2024)
by: Yang, Yifei, et al.
Published: (2024)
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)
A Transformer Model for Predicting Chemical Products from Generic SMARTS Templates with Data Augmentation
by: Ozer, Derin, et al.
Published: (2025)
by: Ozer, Derin, et al.
Published: (2025)
Procrustean Bed for AI-Driven Retrosynthesis: A Unified Framework for Reproducible Evaluation
by: Morgunov, Anton, et al.
Published: (2025)
by: Morgunov, Anton, et al.
Published: (2025)
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)
Order Matters in Retrosynthesis: Structure-aware Generation via Reaction-Center-Guided Discrete Flow Matching
by: Wang, Chenguang, et al.
Published: (2026)
by: Wang, Chenguang, et al.
Published: (2026)
Transformers Discover Molecular Structure Without Graph Priors
by: Kreiman, Tobias, et al.
Published: (2025)
by: Kreiman, Tobias, et al.
Published: (2025)
Edge Contrastive Learning: An Augmentation-Free Graph Contrastive Learning Model
by: Li, Yujun, et al.
Published: (2024)
by: Li, Yujun, et al.
Published: (2024)
Protect$^*$: Steerable Retrosynthesis through Neuro-Symbolic State Encoding
by: Sathyanarayana, Shreyas Vinaya, et al.
Published: (2026)
by: Sathyanarayana, Shreyas Vinaya, et al.
Published: (2026)
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning
by: Lin, Xuan, et al.
Published: (2025)
by: Lin, Xuan, et al.
Published: (2025)
GRAG: Graph Retrieval-Augmented Generation
by: Hu, Yuntong, et al.
Published: (2024)
by: Hu, Yuntong, et al.
Published: (2024)
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)
GraphTARIF: Linear Graph Transformer with Augmented Rank and Improved Focus
by: Hu, Zhaolin, et al.
Published: (2025)
by: Hu, Zhaolin, et al.
Published: (2025)
Retrosynthesis Planning via Worst-path Policy Optimisation in Tree-structured MDPs
by: Wang, Mianchu, et al.
Published: (2025)
by: Wang, Mianchu, et al.
Published: (2025)
Beyond Augmentation: Score-Guided Pathological Prior for EEG-based Depression Detection
by: Chen, Xiaojing, et al.
Published: (2026)
by: Chen, Xiaojing, et al.
Published: (2026)
Learning a Mini-batch Graph Transformer via Two-stage Interaction Augmentation
by: Li, Wenda, et al.
Published: (2024)
by: Li, Wenda, et al.
Published: (2024)
Data Augmentation on Graphs: A Technical Survey
by: Zhou, Jiajun, et al.
Published: (2022)
by: Zhou, Jiajun, et al.
Published: (2022)
Prior-Informed Flow Matching for Graph Reconstruction
by: Chen, Harvey, et al.
Published: (2026)
by: Chen, Harvey, et al.
Published: (2026)
The Free Transformer
by: Fleuret, François
Published: (2025)
by: Fleuret, François
Published: (2025)
Similar Items
-
Copy-Augmented Representation for Structure Invariant Template-Free Retrosynthesis
by: Zhuang, Jiaxi, et al.
Published: (2025) -
Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models
by: Chen, Shuan, et al.
Published: (2024) -
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis
by: Yao, Lin, et al.
Published: (2023) -
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment
by: Zeng, Kaipeng, et al.
Published: (2024) -
Representation-Guided Discrete Molecular Graph Retrosynthesis
by: Huang, Jiahai, et al.
Published: (2026)