Molecular Transformer - A Model for Uncertainty-Calibrated Chemical
Reaction Prediction

Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction

6 November 2018

John McGuinness

Constantine Bekas

Papers citing "Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction"

11 / 61 papers shown

Title
Drug discovery with explainable artificial intelligence José Jiménez-Luna F. Grisoni G. Schneider 30 625 0 01 Jul 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 30 142 0 27 Jun 2020
A comprehensive study on the prediction reliability of graph neural networks for virtual screening Soojung Yang K. Lee Seongok Ryu 19 7 0 17 Mar 2020
State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis Igor V. Tetko Pavel Karpov R. V. Deursen Guillaume Godin 19 6 0 05 Mar 2020
Learning to Make Generalizable and Diverse Predictions for Retrosynthesis Benson Chen T. Shen Tommi Jaakkola Regina Barzilay 24 46 0 21 Oct 2019
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
Conditional molecular design with deep generative models Seokho Kang Kyunghyun Cho BDL 175 183 0 30 Apr 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 233 1,340 0 12 Feb 2018
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 39 76 0 16 Sep 2017
OpenNMT: Open-Source Toolkit for Neural Machine Translation Guillaume Klein Yoon Kim Yuntian Deng Jean Senellart Alexander M. Rush 273 1,896 0 10 Jan 2017
Effective Approaches to Attention-based Neural Machine Translation Thang Luong Hieu H. Pham Christopher D. Manning 218 7,926 0 17 Aug 2015