Search

Categories

Analytical Chemistry

(1)

Organic Chemistry

(3)

Theoretical and Computational Chemistry

(5)

Content Types

Working Paper

(5)

Published Date

Over 3 years

(5)

Keywords

SMILES string representation

Authors

5 results in Keywords: SMILES string representation

Theoretical and Computational Chemistry

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond

Version 4 posted 11 December 2020

5,249

Downloads

Theoretical and Computational Chemistry

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

Philippe Schwaller, Teodoro Laino, Theophile Gaudin, Peter Bolgar, Costas Bekas, Alpha A. Lee

Version 2 posted 30 May 2019

3,364

Downloads

1

Citations

Analytical Chemistry

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

Josep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 2 posted 30 July 2019

1,937

Downloads

1

Citations

Organic Chemistry

Self-supervised molecular pretraining strategy for low-resource reaction prediction scenarios

Chengyun Zhang, Xiang Cai, Haoran Qiao, Yun Zhang, Yejian Wu, Xinqiao Wang, Haiying Xie, Feng Luo, Hongliang Duan

Version 2 posted 27 July 2021

697

Downloads

Theoretical and Computational Chemistry

GEN: Highly Efficient SMILES Explorer Using Autodidactic Generative Examination Networks

Ruud van Deursen, Peter Ertl, Igor Tetko, Guillaume Godin

Version 1 posted 12 September 2019

558

Downloads

1

Citations