Single-model uncertainty quantification in neural network potentials
does not consistently outperform model ensembles

Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles

2 May 2023

Johannes C. B. Dietschreit

Rafael Gómez-Bombarelli

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Papers citing "Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles"

13 / 13 papers shown

Title
Fast Uncertainty Estimates in Deep Learning Interatomic Potentials Albert J. W. Zhu Simon L. Batzner Albert Musaelian Boris Kozinsky 49 48 0 17 Nov 2022
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 235 1,164 0 07 Jul 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 110 544 0 05 Feb 2021
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks Daniel Schwalbe-Koda Aik Rui Tan Rafael Gómez-Bombarelli AAML 85 61 0 27 Jan 2021
Gradients as a Measure of Uncertainty in Neural Networks Jinsol Lee Ghassan AlRegib UQCV 73 63 0 18 Aug 2020
Uncertainty Quantification Using Neural Networks for Molecular Property Prediction Lior Hirschfeld Kyle Swanson Kevin Kaichuang Yang Regina Barzilay Connor W. Coley 93 191 0 20 May 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 140 881 0 06 Mar 2020
Deep Evidential Regression Alexander Amini Wilko Schwarting A. Soleimany Daniela Rus EDL PER BDL UD UQCV 100 442 0 07 Oct 2019
Generative Models for Automatic Chemical Design Daniel Schwalbe-Koda Rafael Gómez-Bombarelli MedIm AI4CE 84 81 0 02 Jul 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 120 1,327 0 02 Apr 2019
Classification Uncertainty of Deep Neural Networks Based on Gradient Information Philipp Oberdiek Matthias Rottmann Hanno Gottschalk UQCV 64 64 0 22 May 2018
Understanding Black-box Predictions via Influence Functions Pang Wei Koh Percy Liang TDI 219 2,910 0 14 Mar 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