Retrosynthesis Prediction with Conditional Graph Logic Network

6 January 2020

Papers citing "Retrosynthesis Prediction with Conditional Graph Logic Network"

50 / 84 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 31 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 40 0 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 45 1 0 20 Mar 2025
Chemical knowledge-informed framework for privacy-aware retrosynthesis learning Guikun Chen Xu Zhang Y. Yang Wenguan Wang 47 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 119 0 0 21 Jan 2025
Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert Knowledge Heewoong Noh Namkyeong Lee Gyoung S. Na Chanyoung Park 26 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 23 2 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 32 5 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 46 3 0 26 Jun 2024
PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes He Cao Yanjun Shao Zhiyuan Liu Zijing Liu Xiangru Tang Yuan Yao Yu Li AI4CE 33 5 0 19 Jun 2024
Graph Adversarial Diffusion Convolution Songtao Liu Jinghui Chen Tianfan Fu Lu Lin Marinka Zitnik Dinghao Wu DiffM 37 2 0 04 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
Assessing the Extrapolation Capability of Template-Free Retrosynthesis Models Shuan Chen Yousung Jung ELM 24 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 37 0 0 09 Feb 2024
Retrosynthesis prediction enhanced by in-silico reaction data augmentation Xu Zhang Yiming Mo Wenguan Wang Yi Yang 24 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 27 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 22 3 0 18 Dec 2023
Predictive Chemistry Augmented with Text Retrieval Yujie Qian Zhening Li Zhengkai Tu Connor W. Coley Regina Barzilay 16 7 0 08 Dec 2023
Retro-BLEU: Quantifying Chemical Plausibility of Retrosynthesis Routes through Reaction Template Sequence Analysis Junren Li Lei Fang Jian-Guang Lou 31 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 27 13 0 30 Oct 2023
ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction Yaorui Shi An Zhang Enzhi Zhang Zhiyuan Liu Xiang Wang AI4CE 14 24 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 17 8 0 13 Oct 2023
Molecule-Edit Templates for Efficient and Accurate Retrosynthesis Prediction Mikolaj Sacha Michal Sadowski Piotr Kozakowski Ruard van Workum Stanislaw Jastrzebski 21 1 0 11 Oct 2023
Transformers and Large Language Models for Chemistry and Drug Discovery Andres M Bran Philippe Schwaller LM&MA MedIm AI4CE 30 14 0 09 Oct 2023
Evolutionary Retrosynthetic Route Planning Yan Zhang Hao Hao Xiao He Shuanhu Gao Aimin Zhou 21 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 37 12 0 27 Sep 2023
LOGICSEG: Parsing Visual Semantics with Neural Logic Learning and Reasoning Liulei Li Wenguan Wang Yi Yang NAI VLM 27 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 27 1 0 06 Sep 2023
RetroBridge: Modeling Retrosynthesis with Markov Bridges Ilia Igashov Arne Schneuing Marwin H. S. Segler Michael M. Bronstein B. Correia 23 14 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 16 10 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 26 8 0 28 Jun 2023
Retrosynthesis Prediction with Local Template Retrieval Shufang Xie Rui Yan Junliang Guo Yingce Xia Lijun Wu Tao Qin 24 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
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 29 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 58 10 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 6 12 0 31 Jan 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 29 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 32 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 33 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 22 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 43 13 0 27 Sep 2022
Quantum Machine Learning for Material Synthesis and Hardware Security Collin Beaudoin Satwik Kundu R. Topaloglu Swaroop Ghosh 25 5 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 25 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 39 370 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 17 30 0 23 Jun 2022