Materials Property Prediction with Uncertainty Quantification: A
Benchmark Study

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Materials Property Prediction with Uncertainty Quantification: A Benchmark Study

4 November 2022

Daniel Varivoda

Sadman Sadeed Omee

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Papers citing "Materials Property Prediction with Uncertainty Quantification: A Benchmark Study"

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Title
Scalable deeper graph neural networks for high-performance materials property prediction Sadman Sadeed Omee Steph-Yves M. Louis Nihang Fu Lai Wei Sourin Dey Rongzhi Dong Qinyang Li Jianjun Hu 119 76 0 25 Sep 2021
Uncertainty Prediction for Machine Learning Models of Material Properties F. Tavazza Brian L. DeCost K. Choudhary 33 39 0 16 Jul 2021
A Gentle Introduction to Conformal Prediction and Distribution-Free Uncertainty Quantification Anastasios Nikolas Angelopoulos Stephen Bates OOD 219 624 0 15 Jul 2021
A Survey of Uncertainty in Deep Neural Networks J. Gawlikowski Cedrique Rovile Njieutcheu Tassi Mohsin Ali Jongseo Lee Matthias Humt ... R. Roscher Muhammad Shahzad Wen Yang R. Bamler Xiaoxiang Zhu BDL UQCV OOD 240 1,164 0 07 Jul 2021
Assigning Confidence to Molecular Property Prediction AkshatKumar Nigam R. Pollice Matthew F. D. Hurley Riley J. Hickman Matteo Aldeghi Naruki Yoshikawa Seyone Chithrananda Vincent A. Voelz Alán Aspuru-Guzik AI4CE 119 47 0 23 Feb 2021
A Review of Uncertainty Quantification in Deep Learning: Techniques, Applications and Challenges Moloud Abdar Farhad Pourpanah Sadiq Hussain Dana Rezazadegan Li Liu ... Xiaochun Cao Abbas Khosravi U. Acharya V. Makarenkov S. Nahavandi BDL UQCV 353 1,935 0 12 Nov 2020
Uncertainty Quantification Using Neural Networks for Molecular Property Prediction Lior Hirschfeld Kyle Swanson Kevin Kaichuang Yang Regina Barzilay Connor W. Coley 99 191 0 20 May 2020
Predicting Elastic Properties of Materials from Electronic Charge Density Using 3D Deep Convolutional Neural Networks Yong Zhao Kunpeng Yuan Yinqiao Liu Steph-Yves M. Louis Ming Hu Jianjun Hu 43 25 0 17 Mar 2020
Deep Evidential Regression Alexander Amini Wilko Schwarting A. Soleimany Daniela Rus EDL PER BDL UD UQCV 103 442 0 07 Oct 2019
A Comprehensive Survey on Graph Neural Networks Zonghan Wu Shirui Pan Fengwen Chen Guodong Long Chengqi Zhang Philip S. Yu FaML GNN AI4TS AI4CE 807 8,597 0 03 Jan 2019
$Learning to fail: Predicting fracture evolution in brittle material models using recurrent graph convolutional neural networks$ Learning to fail: Predicting fracture evolution in brittle material models using recurrent graph convolutional neural networks Max Schwarzer Bryce Rogan Yadong Ruan Zhengming Song Diana Lee ... V. Chau B. Moore E. Rougier Hari S. Viswanathan G. Srinivasan AI4CE 41 70 0 14 Oct 2018
Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Errors for Deep Neural Networks I. Cortés-Ciriano A. Bender OOD UQCV 67 61 0 24 Sep 2018
Evidential Deep Learning to Quantify Classification Uncertainty Murat Sensoy Lance M. Kaplan M. Kandemir OOD UQCV EDL BDL 190 1,005 0 05 Jun 2018
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions Kristof T. Schütt Pieter-Jan Kindermans Huziel Enoc Sauceda Felix Stefan Chmiela A. Tkatchenko K. Müller 157 1,087 0 26 Jun 2017
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 847 5,847 0 05 Dec 2016