Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network

13 September 2017

Papers citing "Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network"

46 / 46 papers shown

Title
Chemical knowledge-informed framework for privacy-aware retrosynthesis learning Guikun Chen Xu Zhang Yuqing Yang Wenguan Wang 47 0 0 26 Feb 2025
Challenging reaction prediction models to generalize to novel chemistry John Bradshaw Anji Zhang Babak Mahjour David E. Graff Marwin H. S. Segler Connor W. Coley 40 1 0 11 Jan 2025
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 52 3 0 26 Jun 2024
SciKnowEval: Evaluating Multi-level Scientific Knowledge of Large Language Models Kehua Feng Keyan Ding Weijie Wang Xiang Zhuang Zeyuan Wang Ming Qin Yu Zhao Jianhua Yao Qiang Zhang H. Chen ELM 45 6 0 13 Jun 2024
Holistic chemical evaluation reveals pitfalls in reaction prediction models Victor Sabanza Gil Andres M Bran Malte Franke Remi Schlama J. Luterbacher Philippe Schwaller ELM 30 1 0 14 Dec 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
Retrosynthesis Prediction with Local Template Retrieval Shufang Xie Rui Yan Junliang Guo Yingce Xia Lijun Wu Tao Qin 24 12 0 07 Jun 2023
G-MATT: Single-step Retrosynthesis Prediction using Molecular Grammar Tree Transformer K. Zhang Vipul Mann V. Venkatasubramanian 24 7 0 04 May 2023
GraphGANFed: A Federated Generative Framework for Graph-Structured Molecules Towards Efficient Drug Discovery Daniel Manu Jingjing Yao Wuji Liu Xiang Sun FedML 35 6 0 11 Apr 2023
SELFormer: Molecular Representation Learning via SELFIES Language Models Atakan Yüksel Erva Ulusoy Atabey Ünlü Tunca Dogan 27 55 0 10 Apr 2023
Recent advances in artificial intelligence for retrosynthesis Zipeng Zhong Mingli Song Zunlei Feng Tiantao Liu Lingxiang Jia Shaolun Yao Tingjun Hou Mingli Song 31 5 0 14 Jan 2023
Semantic Graph Neural Network with Multi-measure Learning for Semi-supervised Classification Jun-Liang Lin Yuan Wan Jingwen Xu X. Qi 31 0 0 04 Dec 2022
BARTSmiles: Generative Masked Language Models for Molecular Representations Gayane Chilingaryan Hovhannes Tamoyan Ani Tevosyan N. Babayan L. Khondkaryan Karen Hambardzumyan Zaven Navoyan Hrant Khachatrian Armen Aghajanyan SSL 35 25 0 29 Nov 2022
ChemAlgebra: Algebraic Reasoning on Chemical Reactions Andrea Valenti D. Bacciu Antonio Vergari OOD LRM 35 0 0 05 Oct 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 50 373 0 05 Aug 2022
SELFIES and the future of molecular string representations Mario Krenn Qianxiang Ai Senja Barthel Nessa Carson Angelo Frei ... Andrew Wang Andrew D. White Adamo Young Rose Yu A. Aspuru‐Guzik 35 148 0 31 Mar 2022
Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction Zipeng Zhong Mingli Song Zunlei Feng Tiantao Liu Lingxiang Jia Shaolun Yao Min-Ying Wu Tingjun Hou Mingli Song 29 53 0 22 Mar 2022
Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks Qi Zhang Chang Liu Stephen Wu Ryo Yoshida BDL 32 3 0 01 Mar 2022
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Zhengkai Tu Connor W. Coley 30 90 0 19 Oct 2021
Chemical-Reaction-Aware Molecule Representation Learning Hongwei Wang Weijian Li Xiaomeng Jin Kyunghyun Cho Heng Ji Jiawei Han Martin D. Burke 107 56 0 21 Sep 2021
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 34 287 0 26 Jul 2021
Graph2Graph Learning with Conditional Autoregressive Models Guan Wang F. Lauze Aasa Feragen CML GNN AI4CE 36 2 0 06 Jun 2021
Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design Ryan-Rhys Griffiths P. Schwaller Alpha A. Lee AI4CE 40 19 0 06 May 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Kexin Huang Tianfan Fu Wenhao Gao Yue Zhao Yusuf Roohani J. Leskovec Connor W. Coley Cao Xiao Jimeng Sun Marinka Zitnik OOD LM&MA 33 263 0 18 Feb 2021
A Survey of Machine Learning for Computer Architecture and Systems Nan Wu Yuan Xie AI4TS AI4CE 20 145 0 16 Feb 2021
Barking up the right tree: an approach to search over molecule synthesis DAGs John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 51 56 0 21 Dec 2020
Symmetry-Aware Actor-Critic for 3D Molecular Design G. Simm Robert Pinsler Gábor Csányi José Miguel Hernández-Lobato AI4CE 29 64 0 25 Nov 2020
RetroXpert: Decompose Retrosynthesis Prediction like a Chemist Chao-chao Yan Qianggang Ding P. Zhao Shuangjia Zheng Jinyu Yang Yang Yu Junzhou Huang 25 107 0 04 Nov 2020
Controlled Molecule Generator for Optimizing Multiple Chemical Properties Bonggun Shin Sungsoo Park Jinyeong Bak Joyce C. Ho 22 14 0 26 Oct 2020
Data Transfer Approaches to Improve Seq-to-Seq Retrosynthesis Katsuhiko Ishiguro K. Ujihara R. Sawada Hirotaka Akita Masaaki Kotera 27 6 0 02 Oct 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 25 142 0 27 Jun 2020
Learning Graph Models for Retrosynthesis Prediction Vignesh Ram Somnath Charlotte Bunne Connor W. Coley Andreas Krause Regina Barzilay 27 90 0 12 Jun 2020
A Graph to Graphs Framework for Retrosynthesis Prediction Chence Shi Minkai Xu Hongyu Guo Ming Zhang Jian Tang 19 151 0 28 Mar 2020
Deep Multi-attributed Graph Translation with Node-Edge Co-evolution Xiaojie Guo Liang Zhao Cameron Nowzari S. Rafatirad Houman Homayoun Sai Manoj P D 45 27 0 22 Mar 2020
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics G. Simm Robert Pinsler José Miguel Hernández-Lobato AI4CE 21 82 0 18 Feb 2020
Retrosynthesis Prediction with Conditional Graph Logic Network H. Dai Chengtao Li Connor W. Coley Bo Dai Le Song 26 177 0 06 Jan 2020
Learning to Make Generalizable and Diverse Predictions for Retrosynthesis Benson Chen T. Shen Tommi Jaakkola Regina Barzilay 24 46 0 21 Oct 2019
Site-specific graph neural network for predicting protonation energy of oxygenate molecules R. Maulik Rajeev Surendran Array Prasanna Balaprakash 16 2 0 18 Sep 2019
edGNN: a Simple and Powerful GNN for Directed Labeled Graphs Guillaume Jaume An-phi Nguyen María Rodríguez Martínez Jean-Philippe Thiran M. Gabrani 27 22 0 18 Apr 2019
EvolveGCN: Evolving Graph Convolutional Networks for Dynamic Graphs A. Pareja Giacomo Domeniconi Jie Chen Tengfei Ma Toyotaro Suzumura H. Kanezashi Tim Kaler Tao B. Schardl Charles E. Leisersen GNN 52 1,040 0 26 Feb 2019
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization Wengong Jin Kevin Kaichuang Yang Regina Barzilay Tommi Jaakkola 33 224 0 03 Dec 2018
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 25 719 0 06 Nov 2018
Hierarchical Graph Representation Learning with Differentiable Pooling Rex Ying Jiaxuan You Christopher Morris Xiang Ren William L. Hamilton J. Leskovec GNN 84 2,124 0 22 Jun 2018
A Generative Model For Electron Paths John Bradshaw Matt J. Kusner Brooks Paige Marwin H. S. Segler José Miguel Hernández-Lobato 19 55 0 23 May 2018
"Found in Translation": Predicting Outcomes of Complex Organic Chemistry Reactions using Neural Sequence-to-Sequence Models P. Schwaller T. Gaudin D. Lanyi C. Bekas Teodoro Laino 31 276 0 13 Nov 2017
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 39 76 0 16 Sep 2017