DiffER: Categorical Diffusion for Chemical Retrosynthesis
Fuente:
arXiv
Saved in:
| Main Authors: | Current, Sean, Chen, Ziqi, Adu-Ampratwum, Daniel, Ning, Xia, Parthasarathy, Srinivasan |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Generating 3D Binding Molecules Using Shape-Conditioned Diffusion Models with Guidance
by: Chen, Ziqi, et al.
Published: (2025)
by: Chen, Ziqi, et al.
Published: (2025)
RLSynC: Offline-Online Reinforcement Learning for Synthon Completion
by: Baker, Frazier N., et al.
Published: (2023)
by: Baker, Frazier N., et al.
Published: (2023)
Benchmarking Long Roll-outs of Auto-regressive Neural Operators for the Compressible Navier-Stokes Equations with Conserved Quantity Correction
by: Current, Sean, et al.
Published: (2026)
by: Current, Sean, et al.
Published: (2026)
log-RRIM: Yield Prediction via Local-to-global Reaction Representation Learning and Interaction Modeling
by: Hu, Xiao, et al.
Published: (2024)
by: Hu, Xiao, et al.
Published: (2024)
DiffER: Diffusion Entity-Relation Modeling for Reversal Curse in Diffusion Large Language Models
by: He, Shaokai, et al.
Published: (2026)
by: He, Shaokai, et al.
Published: (2026)
LARC: Towards Human-level Constrained Retrosynthesis Planning through an Agentic Framework
by: Baker, Frazier N., et al.
Published: (2025)
by: Baker, Frazier N., et al.
Published: (2025)
RetroDiff: Retrosynthesis as Multi-stage Distribution Interpolation
by: Wang, Yiming, et al.
Published: (2023)
by: Wang, Yiming, et al.
Published: (2023)
MMORF: A Multi-agent Framework for Designing Multi-objective Retrosynthesis Planning Systems
by: Baker, Frazier N., et al.
Published: (2026)
by: Baker, Frazier N., et al.
Published: (2026)
FedCF: Fair Federated Conformal Prediction
by: Srinivasan, Anutam, et al.
Published: (2025)
by: Srinivasan, Anutam, et al.
Published: (2025)
A Generic Framework for Conformal Fairness
by: Vadlamani, Aditya T., et al.
Published: (2025)
by: Vadlamani, Aditya T., et al.
Published: (2025)
Graph Sparsification for Enhanced Conformal Prediction in Graph Neural Networks
by: He, Yuntian, et al.
Published: (2024)
by: He, Yuntian, et al.
Published: (2024)
Representation-Guided Discrete Molecular Graph Retrosynthesis
by: Huang, Jiahai, et al.
Published: (2026)
by: Huang, Jiahai, et al.
Published: (2026)
MedEqualizer: A Framework Investigating Bias in Synthetic Medical Data and Mitigation via Augmentation
by: Salarian, Sama, et al.
Published: (2025)
by: Salarian, Sama, 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)
Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models
by: Chen, Shuan, et al.
Published: (2024)
by: Chen, Shuan, et al.
Published: (2024)
Conformal Prediction: A Theoretical Note and Benchmarking Transductive Node Classification in Graphs
by: Maneriker, Pranav, et al.
Published: (2024)
by: Maneriker, Pranav, et al.
Published: (2024)
Template-Free Retrosynthesis with Graph-Prior Augmented Transformers
by: Zhao, Youjun
Published: (2025)
by: Zhao, Youjun
Published: (2025)
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)
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)
Modeling Sequences as Star Graphs to Address Over-smoothing in Self-attentive Sequential Recommendation
by: Peng, Bo, et al.
Published: (2023)
by: Peng, Bo, et al.
Published: (2023)
Retro-Expert: Collaborative Reasoning for Interpretable Retrosynthesis
by: Li, Xinyi, et al.
Published: (2025)
by: Li, Xinyi, et al.
Published: (2025)
HeteroMILE: a Multi-Level Graph Representation Learning Framework for Heterogeneous Graphs
by: Zhang, Yue, et al.
Published: (2024)
by: Zhang, Yue, et al.
Published: (2024)
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets
by: Gaiński, Piotr, et al.
Published: (2024)
by: Gaiński, Piotr, et al.
Published: (2024)
Re-evaluating Retrosynthesis Algorithms with Syntheseus
by: Maziarz, Krzysztof, et al.
Published: (2023)
by: Maziarz, Krzysztof, et al.
Published: (2023)
Categorical Reparameterization with Denoising Diffusion models
by: Gourevitch, Samson, et al.
Published: (2026)
by: Gourevitch, Samson, et al.
Published: (2026)
Unified Discrete Diffusion for Categorical Data
by: Zhao, Lingxiao, et al.
Published: (2024)
by: Zhao, Lingxiao, et al.
Published: (2024)
RetroBridge: Modeling Retrosynthesis with Markov Bridges
by: Igashov, Ilia, et al.
Published: (2023)
by: Igashov, Ilia, 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)
DiffGraph: Heterogeneous Graph Diffusion Model
by: Li, Zongwei, et al.
Published: (2025)
by: Li, Zongwei, et al.
Published: (2025)
TrajDiff: Diffusion Bridge Network with Semantic Alignment for Trajectory Similarity Computation
by: Zhang, Xiao, et al.
Published: (2025)
by: Zhang, Xiao, et al.
Published: (2025)
DiffSTG: Probabilistic Spatio-Temporal Graph Forecasting with Denoising Diffusion Models
by: Wen, Haomin, et al.
Published: (2023)
by: Wen, Haomin, et al.
Published: (2023)
Loop, Think, & Generalize: Implicit Reasoning in Recurrent-Depth Transformers
by: Kohli, Harsh, et al.
Published: (2026)
by: Kohli, Harsh, et al.
Published: (2026)
Continuously Augmented Discrete Diffusion model for Categorical Generative Modeling
by: Zheng, Huangjie, et al.
Published: (2025)
by: Zheng, Huangjie, et al.
Published: (2025)
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)
ARMOR: An Agentic Framework for Reaction Feasibility Prediction via Adaptive Utility-aware Multi-tool Reasoning
by: Liu, Ye, et al.
Published: (2026)
by: Liu, Ye, et al.
Published: (2026)
Copy-Augmented Representation for Structure Invariant Template-Free Retrosynthesis
by: Zhuang, Jiaxi, et al.
Published: (2025)
by: Zhuang, Jiaxi, et al.
Published: (2025)
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)
DiffATS: Diffusion in Aligned Tensor Space
by: Lyu, Jinhua, et al.
Published: (2026)
by: Lyu, Jinhua, et al.
Published: (2026)
Similar Items
-
Generating 3D Binding Molecules Using Shape-Conditioned Diffusion Models with Guidance
by: Chen, Ziqi, et al.
Published: (2025) -
RLSynC: Offline-Online Reinforcement Learning for Synthon Completion
by: Baker, Frazier N., et al.
Published: (2023) -
Benchmarking Long Roll-outs of Auto-regressive Neural Operators for the Compressible Navier-Stokes Equations with Conserved Quantity Correction
by: Current, Sean, et al.
Published: (2026) -
log-RRIM: Yield Prediction via Local-to-global Reaction Representation Learning and Interaction Modeling
by: Hu, Xiao, et al.
Published: (2024) -
DiffER: Diffusion Entity-Relation Modeling for Reversal Curse in Diffusion Large Language Models
by: He, Shaokai, et al.
Published: (2026)