How Much Chemistry Does a Deep Neural Network Need to Know to Make
Accurate Predictions?

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How Much Chemistry Does a Deep Neural Network Need to Know to Make Accurate Predictions?

5 October 2017

Nathan Oken Hodas

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Papers citing "How Much Chemistry Does a Deep Neural Network Need to Know to Make Accurate Predictions?"

13 / 13 papers shown

Title
A trans-disciplinary review of deep learning research for water resources scientists Chaopeng Shen AI4CE 203 694 0 06 Dec 2017
Chemception: A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR Models Garrett B. Goh Charles Siegel Abhinav Vishnu Nathan Oken Hodas Nathan Baker 81 158 0 20 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 343 1,838 0 02 Mar 2017
Deep Learning for Computational Chemistry Garrett B. Goh Nathan Oken Hodas Abhinav Vishnu AI4CE 91 680 0 17 Jan 2017
TensorFlow: A system for large-scale machine learning Martín Abadi P. Barham Jianmin Chen Zhiwen Chen Andy Davis ... Vijay Vasudevan Pete Warden Martin Wicke Yuan Yu Xiaoqiang Zhang GNN AI4CE 435 18,361 0 27 May 2016
Molecular Graph Convolutions: Moving Beyond Fingerprints S. Kearnes Kevin McCloskey Marc Berndl Vijay S. Pande Patrick F. Riley GNN 156 1,449 0 02 Mar 2016
Inception-v4, Inception-ResNet and the Impact of Residual Connections on Learning Christian Szegedy Sergey Ioffe Vincent Vanhoucke Alexander A. Alemi 382 14,268 0 23 Feb 2016
Convolutional Networks on Graphs for Learning Molecular Fingerprints David Duvenaud D. Maclaurin J. Aguilera-Iparraguirre Rafael Gómez-Bombarelli Timothy D. Hirzel Alán Aspuru-Guzik Ryan P. Adams GNN 227 3,357 0 30 Sep 2015
Massively Multitask Networks for Drug Discovery Bharath Ramsundar S. Kearnes Patrick F. Riley D. Webster D. Konerding Vijay S. Pande 101 473 0 06 Feb 2015
Delving Deep into Rectifiers: Surpassing Human-Level Performance on ImageNet Classification Kaiming He Xinming Zhang Shaoqing Ren Jian Sun VLM 355 18,654 0 06 Feb 2015
cuDNN: Efficient Primitives for Deep Learning Sharan Chetlur Cliff Woolley Philippe Vandermersch Jonathan M. Cohen J. Tran Bryan Catanzaro Evan Shelhamer 140 1,850 0 03 Oct 2014
Going Deeper with Convolutions Christian Szegedy Wei Liu Yangqing Jia P. Sermanet Scott E. Reed Dragomir Anguelov D. Erhan Vincent Vanhoucke Andrew Rabinovich 496 43,717 0 17 Sep 2014
Multi-task Neural Networks for QSAR Predictions George E. Dahl Navdeep Jaitly Ruslan Salakhutdinov 121 277 0 04 Jun 2014

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