"Found in Translation": Predicting Outcomes of Complex Organic Chemistry Reactions using Neural Sequence-to-Sequence Models

13 November 2017

Papers citing ""Found in Translation": Predicting Outcomes of Complex Organic Chemistry Reactions using Neural Sequence-to-Sequence Models"

24 / 74 papers shown

Title
Predicting retrosynthetic pathways using a combined linguistic model and hyper-graph exploration strategy P. Schwaller Riccardo Petraglia Valerio Zullo Vishnu H. Nair Rico Häuselmann Riccardo Pisoni C. Bekas A. Iuliano Teodoro Laino 14 17 0 17 Oct 2019
Re-balancing Variational Autoencoder Loss for Molecule Sequence Generation Chao-chao Yan Sheng Wang Jinyu Yang Tingyang Xu Junzhou Huang DRL 22 33 0 01 Oct 2019
ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations Ksenia Korovina Sailun Xu Kirthevasan Kandasamy W. Neiswanger Barnabás Póczós J. Schneider Eric P. Xing 31 121 0 05 Aug 2019
Retrosynthesis with Attention-Based NMT Model and Chemical Analysis of the "Wrong" Predictions H. Duan Ling Wang Chengyun Zhang Jianjun Li 14 29 0 02 Aug 2019
Agglomerative Attention Matthew Spellings 14 0 0 15 Jul 2019
Improving Chemical Named Entity Recognition in Patents with Contextualized Word Embeddings Zenan Zhai Dat Quoc Nguyen S. Akhondi Camilo Thorne Christian Druckenbrodt Trevor Cohn M. Gregory Karin Verspoor 11 42 0 05 Jul 2019
Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks Shuangjia Zheng Jiahua Rao Zhongyue Zhang Jun Xu Yuedong Yang 11 7 0 02 Jul 2019
SMILES-X: autonomous molecular compounds characterization for small datasets without descriptors G. Lambard Ekaterina Gracheva 27 20 0 20 Jun 2019
A Model to Search for Synthesizable Molecules John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 16 108 0 12 Jun 2019
Towards Explainable Anticancer Compound Sensitivity Prediction via Multimodal Attention-based Convolutional Encoders Matteo Manica Ali Oskooei Jannis Born Vigneshwar Subramanian J. Sáez-Rodríguez María Rodríguez Martínez 24 115 0 25 Apr 2019
A survey on Big Data and Machine Learning for Chemistry J. F. Rodrigues L. Florea Maria Cristina Ferreira de Oliveira D. Diamond Osvaldo N. Oliveira AI4CE 11 6 0 23 Apr 2019
Judging Chemical Reaction Practicality From Positive Sample only Learning Shu Jiang Zhuosheng Zhang Hai Zhao Jiangtong Li Yang Yang Bao-Liang Lu Ning Xia 23 0 0 22 Apr 2019
Deep learning for molecular design - a review of the state of the art Daniel C. Elton Zois Boukouvalas M. Fuge Peter W. Chung AI4CE 3DV 27 326 0 11 Mar 2019
Graph Transformation Policy Network for Chemical Reaction Prediction Kien Do T. Tran Svetha Venkatesh 14 158 0 22 Dec 2018
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation Hyeoncheol Cho I. Choi 30 55 0 24 Nov 2018
PaccMann: Prediction of anticancer compound sensitivity with multi-modal attention-based neural networks Ali Oskooei Jannis Born Matteo Manica Vigneshwar Subramanian J. Sáez-Rodríguez María Rodríguez Martínez 6 27 0 16 Nov 2018
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 30 719 0 06 Nov 2018
Compressing physical properties of atomic species for improving predictive chemistry John E. Herr Kevin J Koh Kun Yao John A. Parkhill AI4CE 24 20 0 31 Oct 2018
LSTMs Exploit Linguistic Attributes of Data Nelson F. Liu Omer Levy Roy Schwartz Chenhao Tan Noah A. Smith 17 15 0 29 May 2018
A Generative Model For Electron Paths John Bradshaw Matt J. Kusner Brooks Paige Marwin H. S. Segler José Miguel Hernández-Lobato 22 55 0 23 May 2018
Accelerating Prototype-Based Drug Discovery using Conditional Diversity Networks Shahar Harel Kira Radinsky 9 21 0 08 Apr 2018
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 39 76 0 16 Sep 2017
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network Wengong Jin Connor W. Coley Regina Barzilay Tommi Jaakkola 24 270 0 13 Sep 2017
Effective Approaches to Attention-based Neural Machine Translation Thang Luong Hieu H. Pham Christopher D. Manning 218 7,926 0 17 Aug 2015