Generative Chemical Transformer: Neural Machine Learning of Molecular Geometric Structures from Chemical Language via Attention

27 February 2021

Papers citing "Generative Chemical Transformer: Neural Machine Learning of Molecular Geometric Structures from Chemical Language via Attention"

16 / 16 papers shown

Title
On Layer Normalization in the Transformer Architecture Ruibin Xiong Yunchang Yang Di He Kai Zheng Shuxin Zheng Chen Xing Huishuai Zhang Yanyan Lan Liwei Wang Tie-Yan Liu AI4CE 119 988 0 12 Feb 2020
Exploring the Limits of Transfer Learning with a Unified Text-to-Text Transformer Colin Raffel Noam M. Shazeer Adam Roberts Katherine Lee Sharan Narang Michael Matena Yanqi Zhou Wei Li Peter J. Liu AIMat 379 20,053 0 23 Oct 2019
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space AkshatKumar Nigam Pascal Friederich Mario Krenn Alán Aspuru-Guzik AI4CE 43 131 0 25 Sep 2019
A Multiscale Visualization of Attention in the Transformer Model Jesse Vig ViT 77 577 0 12 Jun 2019
Cyclical Annealing Schedule: A Simple Approach to Mitigating KL Vanishing Hao Fu Chunyuan Li Xiaodong Liu Jianfeng Gao Asli Celikyilmaz Lawrence Carin ODL 75 363 0 25 Mar 2019
Lagging Inference Networks and Posterior Collapse in Variational Autoencoders Junxian He Daniel M. Spokoyny Graham Neubig Taylor Berg-Kirkpatrick BDL DRL 66 273 0 16 Jan 2019
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 247 648 0 29 Nov 2018
Fréchet ChemNet Distance: A metric for generative models for molecules in drug discovery Kristina Preuer Philipp Renz Thomas Unterthiner Sepp Hochreiter Günter Klambauer MedIm 93 337 0 26 Mar 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 333 1,367 0 12 Feb 2018
Application of generative autoencoder in de novo molecular design T. Blaschke Marcus Olivecrona Ola Engkvist J. Bajorath Hongming Chen AI4CE 96 344 0 21 Nov 2017
Learning to Plan Chemical Syntheses Marwin H. S. Segler Mike Preuss M. Waller 72 1,371 0 14 Aug 2017
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 115 1,012 0 25 Apr 2017
Automatic chemical design using a data-driven continuous representation of molecules Rafael Gómez-Bombarelli Jennifer N. Wei David Duvenaud José Miguel Hernández-Lobato Benjamín Sánchez-Lengeling Dennis Sheberla J. Aguilera-Iparraguirre Timothy D. Hirzel Ryan P. Adams Alán Aspuru-Guzik 3DV 147 2,921 0 07 Oct 2016
SGDR: Stochastic Gradient Descent with Warm Restarts I. Loshchilov Frank Hutter ODL 288 8,091 0 13 Aug 2016
Generating Sentences from a Continuous Space Samuel R. Bowman Luke Vilnis Oriol Vinyals Andrew M. Dai Rafal Jozefowicz Samy Bengio DRL 100 2,358 0 19 Nov 2015
Neural Machine Translation by Jointly Learning to Align and Translate Dzmitry Bahdanau Kyunghyun Cho Yoshua Bengio AIMat 515 27,263 0 01 Sep 2014