Learning Graph Models for Retrosynthesis Prediction

Learning Graph Models for Retrosynthesis Prediction

12 June 2020

Vignesh Ram Somnath

Charlotte Bunne

Connor W. Coley

Regina Barzilay

Papers citing "Learning Graph Models for Retrosynthesis Prediction"

15 / 15 papers shown

Title
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
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis Yu Shee Haote Li Anton Morgunov Victor S. Batista 46 1 0 22 May 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
Predictive Chemistry Augmented with Text Retrieval Yujie Qian Zhening Li Zhengkai Tu Connor W. Coley Regina Barzilay 16 7 0 08 Dec 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
MoleCLUEs: Molecular Conformers Maximally In-Distribution for Predictive Models Michael R. Maser Natasa Tagasovska Jae Hyeon Lee Andrew Watkins 31 0 0 20 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
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
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
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
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 22 285 0 26 Jul 2021
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 219 1,332 0 12 Feb 2018