Molecular representation learning with language models and
domain-relevant auxiliary tasks

Molecular representation learning with language models and domain-relevant auxiliary tasks

26 November 2020

Marwin H. S. Segler

Mohamed Ahmed

Papers citing "Molecular representation learning with language models and domain-relevant auxiliary tasks"

13 / 13 papers shown

Title
Molecule Attention Transformer Lukasz Maziarka Tomasz Danel Slawomir Mucha Krzysztof Rataj Jacek Tabor Stanislaw Jastrzebski 42 168 0 19 Feb 2020
Strategies for Pre-training Graph Neural Networks Weihua Hu Bowen Liu Joseph Gomes Marinka Zitnik Percy Liang Vijay S. Pande J. Leskovec SSL AI4CE 68 1,377 0 29 May 2019
Analyzing Learned Molecular Representations for Property Prediction Kevin Kaichuang Yang Kyle Swanson Wengong Jin Connor W. Coley Philipp Eiden ... Andrew Palmer Volker Settels Tommi Jaakkola K. Jensen Regina Barzilay 70 1,305 0 02 Apr 2019
Transformer-XL: Attentive Language Models Beyond a Fixed-Length Context Zihang Dai Zhilin Yang Yiming Yang J. Carbonell Quoc V. Le Ruslan Salakhutdinov VLM 121 3,707 0 09 Jan 2019
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 75 703 0 22 Nov 2018
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 80 730 0 06 Nov 2018
BERT: Pre-training of Deep Bidirectional Transformers for Language Understanding Jacob Devlin Ming-Wei Chang Kenton Lee Kristina Toutanova VLM SSL SSeg 853 93,936 0 11 Oct 2018
Improving Chemical Autoencoder Latent Space and Molecular De novo Generation Diversity with Heteroencoders E. Bjerrum Boris Sattarov BDL 29 148 0 25 Jun 2018
Using Rule-Based Labels for Weak Supervised Learning: A ChemNet for Transferable Chemical Property Prediction Garrett B. Goh Charles Siegel Abhinav Vishnu Nathan Oken Hodas 31 91 0 07 Dec 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 38 416 0 06 Jun 2017
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 288 1,808 0 02 Mar 2017
Learning to SMILE(S) Stanislaw Jastrzebski Damian Lesniak Wojciech M. Czarnecki 36 89 0 19 Feb 2016
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 622 149,474 0 22 Dec 2014