RetroXpert: Decompose Retrosynthesis Prediction like a Chemist

4 November 2020

Papers citing "RetroXpert: Decompose Retrosynthesis Prediction like a Chemist"

50 / 53 papers shown

Title
Chemical knowledge-informed framework for privacy-aware retrosynthesis learning Guikun Chen Xu Zhang Y. Yang Wenguan Wang 42 0 0 26 Feb 2025
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities Ding Hu Pengxiang Hua Zhen Huang 77 0 0 09 Feb 2025
Enhancing Retrosynthesis with Conformer: A Template-Free Method Jiaxi Zhuang Qian Zhang Ying Qian 101 0 0 21 Jan 2025
Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert Knowledge Heewoong Noh Namkyeong Lee Gyoung S. Na Chanyoung Park 15 1 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 18 2 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 44 3 0 26 Jun 2024
Alignment is Key for Applying Diffusion Models to Retrosynthesis Najwa Laabid Severi Rissanen Markus Heinonen Arno Solin Vikas K. Garg DiffM 31 1 0 27 May 2024
ReactXT: Understanding Molecular "Reaction-ship" via Reaction-Contextualized Molecule-Text Pretraining Zhiyuan Liu Yaorui Shi An Zhang Sihang Li Enzhi Zhang Xiang Wang Kenji Kawaguchi Tat-Seng Chua 38 10 0 23 May 2024
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis Yu Shee Haote Li Anton Morgunov Victor S. Batista 46 1 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 Xiaokang Yang Yaohui Jin Yanyan Xu 15 6 0 25 Mar 2024
Retrosynthesis Prediction via Search in (Hyper) Graph Zixun Lan Binjie Hong Jiajun Zhu Zuo Zeng Zhenfu Liu Limin Yu Fei Ma 37 0 0 09 Feb 2024
Retrosynthesis prediction enhanced by in-silico reaction data augmentation Xu Zhang Yiming Mo Wenguan Wang Yi Yang 22 1 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 19 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 Fei Wu OOD 14 3 0 18 Dec 2023
RetroDiff: Retrosynthesis as Multi-stage Distribution Interpolation Yiming Wang Yuxuan Song Minkai Xu Rui Wang Hao Zhou Wei-Ying Ma 23 2 0 23 Nov 2023
Re-evaluating Retrosynthesis Algorithms with Syntheseus Krzysztof Maziarz Austin Tripp Guoqing Liu Megan Stanley Shufang Xie Piotr Gaiñski Philipp Seidl Marwin H. S. Segler ELM 27 13 0 30 Oct 2023
Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules Zhiyuan Liu Yaorui Shi An Zhang Enzhi Zhang Kenji Kawaguchi Xiang Wang Tat-Seng Chua AI4CE 26 35 0 23 Oct 2023
Evolutionary Retrosynthetic Route Planning Yan Zhang Hao Hao Xiao He Shuanhu Gao Aimin Zhou 11 1 0 08 Oct 2023
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis Lin Yao Wentao Guo Zhen Wang Shang Xiang Wentan Liu Guolin Ke 28 12 0 27 Sep 2023
RLSynC: Offline-Online Reinforcement Learning for Synthon Completion Frazier N. Baker Ziqi Chen Daniel Adu-Ampratwum Xia Ning OffRL OnRL 25 1 0 06 Sep 2023
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges Ziqiao Meng Peilin Zhao Yang Yu Irwin King 24 8 0 28 Jun 2023
Retrosynthesis Prediction with Local Template Retrieval Shufang Xie Rui Yan Junliang Guo Yingce Xia Lijun Wu Tao Qin 22 12 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 19 1 0 20 May 2023
Deep Learning Methods for Small Molecule Drug Discovery: A Survey Wenhao Hu Yingying Liu Xuanyu Chen Wenhao Chai Hangyue Chen Hongwei Wang Gaoang Wang 58 10 0 01 Mar 2023
RCsearcher: Reaction Center Identification in Retrosynthesis via Deep Q-Learning Zixun Lan Zuo Zeng Binjie Hong Zhenfu Liu Fei Ma 19 10 0 28 Jan 2023
Recent advances in artificial intelligence for retrosynthesis Zipeng Zhong Jie Song Zunlei Feng Tiantao Liu Lingxiang Jia Shaolun Yao Tingjun Hou Mingli Song 24 5 0 14 Jan 2023
FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning Songtao Liu Zhengkai Tu Minkai Xu Zuobai Zhang Lu Lin Rex Ying Jian Tang Peilin Zhao Dinghao Wu 33 12 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 43 13 0 27 Sep 2022
Modeling Diverse Chemical Reactions for Single-step Retrosynthesis via Discrete Latent Variables Huarui He Jie Wang Yunfei Liu Feng Wu BDL 20 6 0 10 Aug 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 32 368 0 05 Aug 2022
RetroGraph: Retrosynthetic Planning with Graph Search Shufang Xie Rui Yan Penghao Han Yingce Xia Lijun Wu Chenjuan Guo Bin Yang Tao Qin 9 30 0 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 15 8 0 19 Apr 2022
Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction Zipeng Zhong Jie Song Zunlei Feng Tiantao Liu Lingxiang Jia Shaolun Yao Min-Ying Wu Tingjun Hou Mingli Song 21 52 0 22 Mar 2022
Knowledge-informed Molecular Learning: A Survey on Paradigm Transfer Yin Fang Zhuo Chen Xiaohui Fan Qiang Zhang 43 3 0 17 Feb 2022
SemiRetro: Semi-template framework boosts deep retrosynthesis prediction Zhangyang Gao Cheng Tan Lirong Wu Stan Z. Li 6 17 0 12 Feb 2022
Retroformer: Pushing the Limits of Interpretable End-to-end Retrosynthesis Transformer Yue Wan Ben Liao Chang-Yu Hsieh Shengyu Zhang 9 10 0 29 Jan 2022
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 Lu Zhang Jiaxiang Wu Bing Wu Long-Kai Huang ... Ping Luo Shuigeng Zhou Junzhou Huang Peilin Zhao Yatao Bian OOD 58 73 0 24 Jan 2022
RetroComposer: Composing Templates for Template-Based Retrosynthesis Prediction Chao-chao Yan P. Zhao Chan Lu Yang Yu Junzhou Huang 19 20 0 20 Dec 2021
Retrosynthetic Planning with Experience-Guided Monte Carlo Tree Search Siqi Hong Hankui Zhuo Kebing Jin Guang Shao Zhanwen Zhou 18 23 0 11 Dec 2021
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Zhengkai Tu Connor W. Coley 19 90 0 19 Oct 2021
Motif-based Graph Self-Supervised Learning for Molecular Property Prediction Zaixin Zhang Qi Liu Hao Wang Chengqiang Lu Chee-Kong Lee SSL AI4CE 32 248 0 03 Oct 2021
Quantitative Evaluation of Explainable Graph Neural Networks for Molecular Property Prediction Jiahua Rao Shuangjia Zheng Yuedong Yang 21 46 0 01 Jul 2021
Dual-view Molecule Pre-training Jinhua Zhu Yingce Xia Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu AI4CE 12 51 0 17 Jun 2021
Self-Improved Retrosynthetic Planning Junsup Kim Sungsoo Ahn Hankook Lee Jinwoo Shin 6 26 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 Marwin H. S. Segler J. Wegner Sepp Hochreiter G. Klambauer 28 17 0 07 Apr 2021
Hierarchical Graph Capsule Network Jinyu Yang P. Zhao Yu Rong Chao-chao Yan Chunyuan Li Hehuan Ma Junzhou Huang 6 30 0 16 Dec 2020
Data Transfer Approaches to Improve Seq-to-Seq Retrosynthesis Katsuhiko Ishiguro K. Ujihara R. Sawada Hirotaka Akita Masaaki Kotera 20 6 0 02 Oct 2020
Energy-based View of Retrosynthesis Ruoxi Sun H. Dai Li Li S. Kearnes Bo Dai 20 39 0 14 Jul 2020
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Mikolaj Sacha Mikolaj Blaz Piotr Byrski Paweł Dąbrowski-Tumański Mikołaj Chromiński Rafał Loska Pawel Wlodarczyk-Pruszynski Stanislaw Jastrzebski GNN 6 142 0 27 Jun 2020
Learning Graph Models for Retrosynthesis Prediction Vignesh Ram Somnath Charlotte Bunne Connor W. Coley Andreas Krause Regina Barzilay 20 90 0 12 Jun 2020