Retrosynthesis Prediction with Conditional Graph Logic Network

6 January 2020

Papers citing "Retrosynthesis Prediction with Conditional Graph Logic Network"

50 / 78 papers shown

Title
LLM-Augmented Chemical Synthesis and Design Decision Programs Haorui Wang Jeff Guo Lingkai Kong R. Ramprasad Philippe Schwaller Yuanqi Du Chao Zhang 86 0 0 11 May 2025
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning Xuan Lin Qingrui Liu Hongxin Xiang Daojian Zeng Xiangxiang Zeng 101 1 0 05 May 2025
Chem42: a Family of chemical Language Models for Target-aware Ligand Generation A. Singh Engin Tekin Maryam Nadeem Nancy A. ElNaker Mohammad Amaan Sayeed Natalia Vassilieva Boulbaba Ben Amor 133 1 0 20 Mar 2025
Chemical knowledge-informed framework for privacy-aware retrosynthesis learning Guikun Chen Xu Zhang Yue Yang Yong Liu Yi Yang Wenguan Wang 86 0 0 26 Feb 2025
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities Ding Hu Pengxiang Hua Zhen Huang 248 0 0 09 Feb 2025
Enhancing Retrosynthesis with Conformer: A Template-Free Method Jiaxi Zhuang Qian Zhang Ying Qian 430 0 0 21 Jan 2025
Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert Knowledge Heewoong Noh Namkyeong Lee Gyoung S. Na Chanyoung Park 63 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 52 3 0 19 Aug 2024
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search Kevin Yu Jihye Roh Ziang Li Wenhao Gao Runzhong Wang Connor W. Coley 108 8 0 08 Jul 2024
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 133 4 0 26 Jun 2024
PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes He Cao Yanjun Shao Zhiyuan Liu Zijing Liu Xiangru Tang Yuan Yao Yu-Feng Li AI4CE 69 8 0 19 Jun 2024
Graph Adversarial Diffusion Convolution Songtao Liu Jinghui Chen Tianfan Fu Lu Lin Marinka Zitnik Dinghao Wu DiffM 92 1 0 04 Jun 2024
Equivariant Denoisers Cannot Copy Graphs: Align Your Graph Diffusion Models Najwa Laabid Severi Rissanen Markus Heinonen Arno Solin Vikas Garg DiffM 85 1 0 27 May 2024
ReactXT: Understanding Molecular "Reaction-ship" via Reaction-Contextualized Molecule-Text Pretraining Zhiyuan Liu Yaorui Shi An Zhang Changhao Nai Enzhi Zhang Xiang Wang Kenji Kawaguchi Tat-Seng Chua 84 10 0 23 May 2024
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis Yu Shee Haote Li Anton Morgunov Victor S. Batista 109 3 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 86 7 0 25 Mar 2024
Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models Shuan Chen Yousung Jung ELM 65 2 0 29 Feb 2024
Retrosynthesis Prediction via Search in (Hyper) Graph Zixun Lan Binjie Hong Jiajun Zhu Zuo Zeng Zhenfu Liu Limin Yu Fei Ma 69 0 0 09 Feb 2024
Retrosynthesis prediction enhanced by in-silico reaction data augmentation Xu Zhang Yiming Mo Wenguan Wang Yi Yang 56 2 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 58 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 68 3 0 18 Dec 2023
Predictive Chemistry Augmented with Text Retrieval Yujie Qian Zhening Li Zhengkai Tu Connor W. Coley Regina Barzilay 48 9 0 08 Dec 2023
Retro-BLEU: Quantifying Chemical Plausibility of Retrosynthesis Routes through Reaction Template Sequence Analysis Junren Li Lei Fang Jian-Guang Lou 104 2 0 08 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 94 14 0 30 Oct 2023
ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction Yaorui Shi An Zhang Enzhi Zhang Zhiyuan Liu Xiang Wang AI4CE 92 25 0 20 Oct 2023
Retro-fallback: retrosynthetic planning in an uncertain world Austin Tripp Krzysztof Maziarz Sarah Lewis Marwin H. S. Segler José Miguel Hernández-Lobato 76 9 0 13 Oct 2023
Molecule-Edit Templates for Efficient and Accurate Retrosynthesis Prediction Mikolaj Sacha Michal Sadowski Piotr Kozakowski Ruard van Workum Stanislaw Jastrzebski 47 1 0 11 Oct 2023
Transformers and Large Language Models for Chemistry and Drug Discovery Andres M Bran Philippe Schwaller LM&MA MedIm AI4CE 77 16 0 09 Oct 2023
Evolutionary Retrosynthetic Route Planning Yan Zhang Hao Hao Xiao He Shuanhu Gao Aimin Zhou 62 2 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 76 14 0 27 Sep 2023
LOGICSEG: Parsing Visual Semantics with Neural Logic Learning and Reasoning Liulei Li Wenguan Wang Yi Yang NAI VLM 77 27 0 24 Sep 2023
RLSynC: Offline-Online Reinforcement Learning for Synthon Completion Frazier N. Baker Ziqi Chen Daniel Adu-Ampratwum Xia Ning OffRL OnRL 48 1 0 06 Sep 2023
RetroBridge: Modeling Retrosynthesis with Markov Bridges Ilia Igashov Arne Schneuing Marwin H. S. Segler Michael M. Bronstein B. Correia 109 16 0 30 Aug 2023
Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning Paula Torren-Peraire Alan Kai Hassen S. Genheden Jonas Verhoeven Djork-Arné Clevert Mike Preuss Igor V. Tetko 80 11 0 10 Aug 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 87 10 0 28 Jun 2023
Retrosynthesis Prediction with Local Template Retrieval Shufang Xie Rui Yan Junliang Guo Yingce Xia Lijun Wu Tao Qin 93 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 57 1 0 20 May 2023
Less Can Be More: Unsupervised Graph Pruning for Large-scale Dynamic Graphs Jintang Li Sheng Tian Ruofan Wu Liang Zhu Welong Zhao Changhua Meng Liang Chen Zibin Zheng Hongzhi Yin 110 10 0 18 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 106 11 0 01 Mar 2023
Retrosynthetic Planning with Dual Value Networks Guoqing Liu Di Xue Shufang Xie Yingce Xia Austin Tripp Krzysztof Maziarz Marwin H. S. Segler Tao Qin Zongzhang Zhang Tie-Yan Liu OffRL 70 13 0 31 Jan 2023
RCsearcher: Reaction Center Identification in Retrosynthesis via Deep Q-Learning Zixun Lan Zuo Zeng Binjie Hong Zhenfu Liu Fei Ma 54 11 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 Mingli Song 82 5 0 14 Jan 2023
Deep representation learning: Fundamentals, Perspectives, Applications, and Open Challenges K. T. Baghaei Amirreza Payandeh Pooya Fayyazsanavi Shahram Rahimi Zhiqian Chen Somayeh Bakhtiari Ramezani FaML AI4TS 69 6 0 27 Nov 2022
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 101 12 0 30 Sep 2022
How Powerful is Implicit Denoising in Graph Neural Networks Songtao Liu Rex Ying Hanze Dong Lu Lin Jinghui Chen Di Wu GNN AI4CE 86 3 0 29 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 75 14 0 27 Sep 2022
Quantum Machine Learning for Material Synthesis and Hardware Security Collin Beaudoin Satwik Kundu R. Topaloglu Swaroop Ghosh 48 6 0 16 Aug 2022
Modeling Diverse Chemical Reactions for Single-step Retrosynthesis via Discrete Latent Variables Huarui He Jie Wang Yunfei Liu Feng Wu BDL 55 7 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 122 419 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 59 31 0 23 Jun 2022