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2011.02893
Cited By
RetroXpert: Decompose Retrosynthesis Prediction like a Chemist
4 November 2020
Chao-chao Yan
Qianggang Ding
P. Zhao
Shuangjia Zheng
Jinyu Yang
Yang Yu
Junzhou Huang
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Papers citing
"RetroXpert: Decompose Retrosynthesis Prediction like a Chemist"
50 / 56 papers shown
Copy-Augmented Representation for Structure Invariant Template-Free Retrosynthesis
Jiaxi Zhuang
Yu Zhang
Aimin Zhou
Ying Qian
182
0
0
18 Oct 2025
Trustworthy Retrosynthesis: Eliminating Hallucinations with a Diverse Ensemble of Reaction Scorers
Michal Sadowski
Maria Wyrzykowska
Lukasz Sztukiewicz
Tadija Radusinović
Jan Rzymkowski
Paweł Włodarczyk-Pruszyński
Mikołaj Sacha
Piotr Kozakowski
Ruard van Workum
Stanislaw Jastrzebski
219
1
0
12 Oct 2025
Retrosynthesis Planning via Worst-path Policy Optimisation in Tree-structured MDPs
Mianchu Wang
Giovanni Montana
205
0
0
01 Sep 2025
Retro-Expert: Collaborative Reasoning for Interpretable Retrosynthesis
Xinyi Li
Sai Wang
Yutian Lin
Yu Wu
Yi Yang
LRM
211
3
0
14 Aug 2025
BSL: A Unified and Generalizable Multitask Learning Platform for Virtual Drug Discovery from Design to Synthesis
Kun Li
Zhennan Wu
Yida Xiong
Hongzhi Zhang
Longtao Hu
...
Junqi Zeng
Wenjie Wu
Mukun Chen
Jiameng Chen
Wenbin Hu
187
0
0
02 Aug 2025
Chemical knowledge-informed framework for privacy-aware retrosynthesis learning
Nature Communications (Nat Commun), 2025
Guikun Chen
Xu Zhang
Yue Yang
Yong Liu
Yi Yang
Wenguan Wang
352
0
0
26 Feb 2025
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities
Ding Hu
Pengxiang Hua
Zhen Huang
755
4
0
09 Feb 2025
Retro3D: A 3D-aware Template-free Method for Enhancing Retrosynthesis via Molecular Conformer Information
Jiaxi Zhuang
Qian Zhang
Ying Qian
Ying Qian
Aimin Zhou
920
1
0
21 Jan 2025
Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert Knowledge
Neural Information Processing Systems (NeurIPS), 2024
Heewoong Noh
Namkyeong Lee
Gyoung S. Na
Chanyoung Park
359
6
0
28 Oct 2024
BatGPT-Chem: A Foundation Large Model For Retrosynthesis Prediction
Yifei Yang
Runhan Shi
Zuchao Li
Shu Jiang
Bao-Liang Lu
Yang Yang
Hai Zhao
315
9
0
19 Aug 2024
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets
Piotr Gaiñski
Michał Koziarski
Krzysztof Maziarz
Marwin H. S. Segler
Jacek Tabor
Marek Śmieja
433
11
0
26 Jun 2024
Equivariant Denoisers Cannot Copy Graphs: Align Your Graph Diffusion Models
Najwa Laabid
Severi Rissanen
Markus Heinonen
Arno Solin
Vikas Garg
DiffM
426
1
0
27 May 2024
ReactXT: Understanding Molecular "Reaction-ship" via Reaction-Contextualized Molecule-Text Pretraining
Annual Meeting of the Association for Computational Linguistics (ACL), 2024
Zhiyuan Liu
Yaorui Shi
An Zhang
Changhao Nai
Enzhi Zhang
Xiang Wang
Kenji Kawaguchi
Tat-Seng Chua
294
24
0
23 May 2024
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
Yu Shee
Haote Li
Anton Morgunov
Victor S. Batista
349
15
0
22 May 2024
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment
Kaipeng Zeng
Bo Yang
Xin Zhao
Yu Zhang
Fan Nie
Yunbo Wang
Yaohui Jin
Yanyan Xu
324
21
0
25 Mar 2024
Retrosynthesis Prediction via Search in (Hyper) Graph
IEEE Transactions on Automation Science and Engineering (T-ASE), 2024
Zixun Lan
Binjie Hong
Jiajun Zhu
Zuo Zeng
Zhenfu Liu
Limin Yu
Fei Ma
238
1
0
09 Feb 2024
Retrosynthesis prediction enhanced by in-silico reaction data augmentation
Xu Zhang
Yiming Mo
Wenguan Wang
Yi Yang
297
4
0
31 Jan 2024
T-Rex: Text-assisted Retrosynthesis Prediction
Yifeng Liu
Hanwen Xu
Tangqi Fang
Haocheng Xi
Zixuan Liu
Sheng Zhang
Hoifung Poon
Sheng Wang
245
1
0
26 Jan 2024
RetroOOD: Understanding Out-of-Distribution Generalization in Retrosynthesis Prediction
Yemin Yu
Luotian Yuan
Ying Wei
Hanyu Gao
Xinhai Ye
Zhihua Wang
Leilei Gan
OOD
308
5
0
18 Dec 2023
RetroDiff: Retrosynthesis as Multi-stage Distribution Interpolation
International Conference on Artificial Intelligence and Statistics (AISTATS), 2023
Yiming Wang
Yuxuan Song
Yiqun Wang
Minkai Xu
Hao Zhou
Wei-Ying Ma
Wei-Ying Ma
366
3
0
23 Nov 2023
Re-evaluating Retrosynthesis Algorithms with Syntheseus
Faraday discussions (FD), 2023
Krzysztof Maziarz
Austin Tripp
Guoqing Liu
Megan Stanley
Shufang Xie
Piotr Gaiñski
Philipp Seidl
Marwin H. S. Segler
ELM
331
32
0
30 Oct 2023
Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules
Neural Information Processing Systems (NeurIPS), 2023
Zhiyuan Liu
Yaorui Shi
An Zhang
Enzhi Zhang
Kenji Kawaguchi
Xiang Wang
Tat-Seng Chua
AI4CE
334
62
0
23 Oct 2023
Evolutionary Retrosynthetic Route Planning
IEEE Computational Intelligence Magazine (IEEE CIM), 2023
Yan Zhang
Hao Hao
Xiao He
Shuanhu Gao
Aimin Zhou
422
4
0
08 Oct 2023
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis
JACS Au (JACS Au), 2023
Lin Yao
Wentao Guo
Zhen Wang
Shang Xiang
Wentan Liu
Guolin Ke
338
28
0
27 Sep 2023
RLSynC: Offline-Online Reinforcement Learning for Synthon Completion
Journal of Chemical Information and Modeling (JCIM), 2023
Frazier N. Baker
Ziqi Chen
Daniel Adu-Ampratwum
Xia Ning
OffRL
OnRL
388
4
0
06 Sep 2023
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges
International Joint Conference on Artificial Intelligence (IJCAI), 2023
Ziqiao Meng
Peilin Zhao
Yang Yu
Irwin King
304
10
0
28 Jun 2023
Retrosynthesis Prediction with Local Template Retrieval
AAAI Conference on Artificial Intelligence (AAAI), 2023
Shufang Xie
Rui Yan
Junliang Guo
Ziheng Lu
Lijun Wu
Tao Qin
274
20
0
07 Jun 2023
MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Motif Editing
Zhangyang Gao
Xingran Chen
Cheng Tan
Stan Z. Li
250
1
0
20 May 2023
Deep Learning Methods for Small Molecule Drug Discovery: A Survey
IEEE Transactions on Artificial Intelligence (IEEE TAI), 2023
Wenhao Hu
Yingying Liu
Xuanyu Chen
Wenhao Chai
Hangyue Chen
Hongwei Wang
Gaoang Wang
417
19
0
01 Mar 2023
RCsearcher: Reaction Center Identification in Retrosynthesis via Deep Q-Learning
Pattern Recognition (Pattern Recogn.), 2023
Zixun Lan
Zuo Zeng
Binjie Hong
Zhenfu Liu
Fei Ma
259
13
0
28 Jan 2023
Recent advances in artificial intelligence for retrosynthesis
Zipeng Zhong
Mingli Song
Zunlei Feng
Tiantao Liu
Lingxiang Jia
Shaolun Yao
Tingjun Hou
Weilong Dai
318
8
0
14 Jan 2023
FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning
International Conference on Machine Learning (ICML), 2022
Songtao Liu
Zhengkai Tu
Minkai Xu
Zuobai Zhang
Lu Lin
Rex Ying
Jian Tang
Peilin Zhao
Dinghao Wu
302
17
0
30 Sep 2022
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
Jiahan Liu
Chao-chao Yan
Yang Yu
Chan Lu
Junzhou Huang
Le Ou-Yang
P. Zhao
257
20
0
27 Sep 2022
Modeling Diverse Chemical Reactions for Single-step Retrosynthesis via Discrete Latent Variables
International Conference on Information and Knowledge Management (CIKM), 2022
Huarui He
Jie Wang
Yunfei Liu
Feng Wu
BDL
198
11
0
10 Aug 2022
Graph neural networks for materials science and chemistry
Communications Materials (Commun. Mater.), 2022
Patrick Reiser
Marlen Neubert
André Eberhard
Luca Torresi
Chen Zhou
...
Houssam Metni
Clint van Hoesel
Henrik Schopmans
T. Sommer
Pascal Friederich
GNN
AI4CE
424
679
0
05 Aug 2022
RetroGraph: Retrosynthetic Planning with Graph Search
Knowledge Discovery and Data Mining (KDD), 2022
Shufang Xie
Rui Yan
Penghao Han
Ziheng Lu
Lijun Wu
Chenjuan Guo
Bin Yang
Tao Qin
159
42
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23 Jun 2022
G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-Training
Zaiyun Lin
Shiqiu Yin
Lei Shi
Wenbiao Zhou
Yingsheng J. Zhang
281
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19 Apr 2022
Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction
Chemical Science (Chem. Sci.), 2022
Zipeng Zhong
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Lingxiang Jia
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Min-Ying Wu
Tingjun Hou
Weilong Dai
557
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22 Mar 2022
Knowledge-informed Molecular Learning: A Survey on Paradigm Transfer
Knowledge Science, Engineering and Management (KSEM), 2022
Yin Fang
Zhuo Chen
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350
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17 Feb 2022
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction
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Lirong Wu
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207
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Retroformer: Pushing the Limits of Interpretable End-to-end Retrosynthesis Transformer
International Conference on Machine Learning (ICML), 2022
Yue Wan
Ben Liao
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170
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DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations
Yuanfeng Ji
Jun Liu
Jiaxiang Wu
Bing Wu
Long-Kai Huang
...
Ping Luo
Shuigeng Zhou
Junzhou Huang
Peilin Zhao
Yatao Bian
OOD
354
89
0
24 Jan 2022
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction
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P. Zhao
Chan Lu
Yang Yu
Junzhou Huang
324
32
0
20 Dec 2021
Retrosynthetic Planning with Experience-Guided Monte Carlo Tree Search
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Hankui Zhuo
Kebing Jin
Guang Shao
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249
39
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Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction
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Connor W. Coley
267
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Motif-based Graph Self-Supervised Learning for Molecular Property Prediction
Zaixin Zhang
Qi Liu
Hao Wang
Chengqiang Lu
Chee-Kong Lee
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282
341
0
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Quantitative Evaluation of Explainable Graph Neural Networks for Molecular Property Prediction
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329
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Dual-view Molecule Pre-training
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Ziheng Lu
Tao Qin
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309
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17 Jun 2021
Self-Improved Retrosynthetic Planning
International Conference on Machine Learning (ICML), 2021
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SungSoo Ahn
Hankook Lee
Jinwoo Shin
156
39
0
09 Jun 2021
Modern Hopfield Networks for Few- and Zero-Shot Reaction Template Prediction
Philipp Seidl
Philipp Renz
N. Dyubankova
Paulo Neves
Jonas Verhoeven
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J. Wegner
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Günter Klambauer
359
17
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07 Apr 2021
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