Uncertainty Quantification Using Neural Networks for Molecular Property
Prediction

Uncertainty Quantification Using Neural Networks for Molecular Property Prediction

20 May 2020

Lior Hirschfeld

Kevin Kaichuang Yang

Regina Barzilay

Connor W. Coley

Papers citing "Uncertainty Quantification Using Neural Networks for Molecular Property Prediction"

14 / 14 papers shown

Title
A comprehensive study on the prediction reliability of graph neural networks for virtual screening Soojung Yang K. Lee Seongok Ryu 46 7 0 17 Mar 2020
Evaluating Scalable Uncertainty Estimation Methods for DNN-Based Molecular Property Prediction Gabriele Scalia Colin A. Grambow Barbara Pernici Yi‐Pei Li W. Green BDL 83 8 0 07 Oct 2019
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout I. Cortés-Ciriano A. Bender OOD 103 47 0 12 Apr 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 96 1,314 0 02 Apr 2019
Uncertainty quantification of molecular property prediction with Bayesian neural networks Seongok Ryu Yongchan Kwon W. Kim BDL 42 17 0 20 Mar 2019
Graph Neural Processes: Towards Bayesian Graph Neural Networks Andrew N. Carr David Wingate BDL 51 12 0 26 Feb 2019
Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning Yao Zhang A. Lee 39 103 0 03 Feb 2019
Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Errors for Deep Neural Networks I. Cortés-Ciriano A. Bender OOD UQCV 52 61 0 24 Sep 2018
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 415 7,431 0 04 Apr 2017
What Uncertainties Do We Need in Bayesian Deep Learning for Computer Vision? Alex Kendall Y. Gal BDL OOD UD UQCV PER 326 4,700 0 15 Mar 2017
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 624 5,798 0 05 Dec 2016
Molecular Graph Convolutions: Moving Beyond Fingerprints S. Kearnes Kevin McCloskey Marc Berndl Vijay S. Pande Patrick F. Riley GNN 137 1,449 0 02 Mar 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 185 3,345 0 30 Sep 2015
Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning Y. Gal Zoubin Ghahramani UQCV BDL 610 9,290 0 06 Jun 2015