Learning to Make Generalizable and Diverse Predictions for
Retrosynthesis

Learning to Make Generalizable and Diverse Predictions for Retrosynthesis

21 October 2019

Regina Barzilay

Papers citing "Learning to Make Generalizable and Diverse Predictions for Retrosynthesis"

11 / 11 papers shown

Title
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis Yu Shee Haote Li Anton Morgunov Victor S. Batista 48 1 0 22 May 2024
MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Motif Editing Zhangyang Gao Xingran Chen Cheng Tan Stan Z. Li 25 1 0 20 May 2023
G-MATT: Single-step Retrosynthesis Prediction using Molecular Grammar Tree Transformer K. Zhang Vipul Mann V. Venkatasubramanian 22 7 0 04 May 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
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 38 12 0 30 Sep 2022
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Zhengkai Tu Connor W. Coley 27 90 0 19 Oct 2021
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 22 142 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
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,338 0 12 Feb 2018
OpenNMT: Open-Source Toolkit for Neural Machine Translation Guillaume Klein Yoon Kim Yuntian Deng Jean Senellart Alexander M. Rush 259 1,896 0 10 Jan 2017