Modelling Chemical Reasoning to Predict Reactions

25 August 2016

Papers citing "Modelling Chemical Reasoning to Predict Reactions"

7 / 7 papers shown

Title
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 42 1 0 11 Jan 2025
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
Compressing physical properties of atomic species for improving predictive chemistry John E. Herr Kevin J Koh Kun Yao John A. Parkhill AI4CE 27 20 0 31 Oct 2018
Deep Reinforcement Learning for De-Novo Drug Design Mariya Popova Olexandr Isayev Alexander Tropsha 33 1,004 0 29 Nov 2017
"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 42 276 0 13 Nov 2017
Learning to Plan Chemical Syntheses Marwin H. S. Segler Mike Preuss M. Waller 35 1,356 0 14 Aug 2017
Retrosynthetic reaction prediction using neural sequence-to-sequence models Bowen Liu Bharath Ramsundar Prasad Kawthekar Jade Shi Joseph Gomes Quang Luu Nguyen Stephen Ho Jack L. Sloane P. Wender Vijay S. Pande 25 411 0 06 Jun 2017