Papers
Communities
Events
Blog
Pricing
Search
Open menu
Home
Papers
1711.04810
Cited By
"Found in Translation": Predicting Outcomes of Complex Organic Chemistry Reactions using Neural Sequence-to-Sequence Models
13 November 2017
P. Schwaller
T. Gaudin
D. Lanyi
C. Bekas
Teodoro Laino
Re-assign community
ArXiv
PDF
HTML
Papers citing
""Found in Translation": Predicting Outcomes of Complex Organic Chemistry Reactions using Neural Sequence-to-Sequence Models"
28 / 28 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
40
1
0
11 Jan 2025
Smirk: An Atomically Complete Tokenizer for Molecular Foundation Models
Alexius Wadell
Anoushka Bhutani
Venkatasubramanian Viswanathan
127
0
0
19 Sep 2024
Aligning Transformers with Continuous Feedback via Energy Rank Alignment
Shriram Chennakesavalu
Frank Hu
Sebastian Ibarraran
Grant M. Rotskoff
33
3
0
21 May 2024
Holistic chemical evaluation reveals pitfalls in reaction prediction models
Victor Sabanza Gil
Andres M Bran
Malte Franke
Remi Schlama
J. Luterbacher
Philippe Schwaller
ELM
25
1
0
14 Dec 2023
Language models in molecular discovery
Chaoqi Wang
Yibo Jiang
Chenghao Yang
Han Liu
Yuxin Chen
23
7
0
28 Sep 2023
MolXPT: Wrapping Molecules with Text for Generative Pre-training
Zequn Liu
Wei Zhang
Yingce Xia
Lijun Wu
Shufang Xie
Tao Qin
M. Zhang
Tie-Yan Liu
22
66
0
18 May 2023
BARTSmiles: Generative Masked Language Models for Molecular Representations
Gayane Chilingaryan
Hovhannes Tamoyan
Ani Tevosyan
N. Babayan
L. Khondkaryan
Karen Hambardzumyan
Zaven Navoyan
Hrant Khachatrian
Armen Aghajanyan
SSL
29
25
0
29 Nov 2022
MOFormer: Self-Supervised Transformer model for Metal-Organic Framework Property Prediction
Zhonglin Cao
Rishikesh Magar
Yuyang Wang
A. Farimani
AI4CE
23
88
0
25 Oct 2022
TransPolymer: a Transformer-based language model for polymer property predictions
Changwen Xu
Yuyang Wang
A. Farimani
24
86
0
03 Sep 2022
Learning from flowsheets: A generative transformer model for autocompletion of flowsheets
Gabriel Vogel
Lukas Schulze Balhorn
Artur M. Schweidtmann
AI4CE
35
33
0
01 Aug 2022
Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction
Zipeng Zhong
Jie Song
Zunlei Feng
Tiantao Liu
Lingxiang Jia
Shaolun Yao
Min-Ying Wu
Tingjun Hou
Mingli Song
29
53
0
22 Mar 2022
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction
Zhengkai Tu
Connor W. Coley
30
90
0
19 Oct 2021
Automated and Explainable Ontology Extension Based on Deep Learning: A Case Study in the Chemical Domain
A. Memariani
Martin Glauer
Fabian Neuhaus
Till Mossakowski
Janna Hastings
28
5
0
19 Sep 2021
Geometric Deep Learning on Molecular Representations
Kenneth Atz
F. Grisoni
G. Schneider
AI4CE
34
287
0
26 Jul 2021
Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design
Ryan-Rhys Griffiths
P. Schwaller
Alpha A. Lee
AI4CE
34
19
0
06 May 2021
TITAN: T Cell Receptor Specificity Prediction with Bimodal Attention Networks
Anna Weber
Jannis Born
María Rodríguez Martínez
11
129
0
21 Apr 2021
Barking up the right tree: an approach to search over molecule synthesis DAGs
John Bradshaw
Brooks Paige
Matt J. Kusner
Marwin H. S. Segler
José Miguel Hernández-Lobato
51
56
0
21 Dec 2020
RetroXpert: Decompose Retrosynthesis Prediction like a Chemist
Chao-chao Yan
Qianggang Ding
P. Zhao
Shuangjia Zheng
Jinyu Yang
Yang Yu
Junzhou Huang
25
107
0
04 Nov 2020
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
25
142
0
27 Jun 2020
A Graph to Graphs Framework for Retrosynthesis Prediction
Chence Shi
Minkai Xu
Hongyu Guo
Ming Zhang
Jian Tang
19
151
0
28 Mar 2020
Retrosynthesis Prediction with Conditional Graph Logic Network
H. Dai
Chengtao Li
Connor W. Coley
Bo Dai
Le Song
26
177
0
06 Jan 2020
SMILES-X: autonomous molecular compounds characterization for small datasets without descriptors
G. Lambard
Ekaterina Gracheva
24
20
0
20 Jun 2019
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction
P. Schwaller
Teodoro Laino
John McGuinness
A. Horváth
Constantine Bekas
A. Lee
25
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
14
20
0
31 Oct 2018
A Generative Model For Electron Paths
John Bradshaw
Matt J. Kusner
Brooks Paige
Marwin H. S. Segler
José Miguel Hernández-Lobato
14
55
0
23 May 2018
Constrained Bayesian Optimization for Automatic Chemical Design
Ryan-Rhys Griffiths
José Miguel Hernández-Lobato
BDL
39
76
0
16 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
1