A Graph to Graphs Framework for Retrosynthesis Prediction

A Graph to Graphs Framework for Retrosynthesis Prediction

28 March 2020

Jian Tang

Papers citing "A Graph to Graphs Framework for Retrosynthesis Prediction"

8 / 8 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 46 0 0 11 May 2025
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis Yu Shee Haote Li Anton Morgunov Victor S. Batista 61 2 0 22 May 2024
Learning Graph Models for Retrosynthesis Prediction Vignesh Ram Somnath Charlotte Bunne Connor W. Coley Andreas Krause Regina Barzilay 41 92 0 12 Jun 2020
Learning to Extrapolate Knowledge: Transductive Few-shot Out-of-Graph Link Prediction Jinheon Baek Dong Bok Lee Sung Ju Hwang 58 88 0 11 Jun 2020
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 237 895 0 07 Jun 2018
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 75 1,003 0 25 Apr 2017
Modeling Relational Data with Graph Convolutional Networks Michael Schlichtkrull Thomas Kipf Peter Bloem Rianne van den Berg Ivan Titov Max Welling GNN 116 4,772 0 17 Mar 2017
Convolutional Networks on Graphs for Learning Molecular Fingerprints David Duvenaud D. Maclaurin J. Aguilera-Iparraguirre Rafael Gómez-Bombarelli Timothy D. Hirzel Alán Aspuru-Guzik Ryan P. Adams GNN 122 3,337 0 30 Sep 2015

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