Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls

15 December 2022

Papers citing "Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls"

12 / 12 papers shown

Title
JaxSGMC: Modular stochastic gradient MCMC in JAX Stephan Thaler Paul Fuchs Ana Cukarska J. Zavadlav BDL 30 0 0 16 May 2025
Implicit Delta Learning of High Fidelity Neural Network Potentials Stephan Thaler Cristian Gabellini Nikhil Shenoy Prudencio Tossou AI4CE 83 0 0 08 Dec 2024
OpenQDC: Open Quantum Data Commons Cristian Gabellini Nikhil Shenoy Stephan Thaler Semih Cantürk Daniel McNeela Dominique Beaini Michael Bronstein Prudencio Tossou AI4CE 80 1 0 29 Nov 2024
chemtrain: Learning Deep Potential Models via Automatic Differentiation and Statistical Physics Paul Fuchs Stephan Thaler Sebastien Röcken J. Zavadlav DiffM 72 6 0 28 Aug 2024
Enhanced sampling of robust molecular datasets with uncertainty-based collective variables Aik Rui Tan Johannes C. B. Dietschreit Rafael Gómez-Bombarelli 38 2 0 06 Feb 2024
Accurate machine learning force fields via experimental and simulation data fusion Sebastien Röcken J. Zavadlav AI4CE 29 12 0 17 Aug 2023
Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles Aik Rui Tan S. Urata Samuel Goldman Johannes C. B. Dietschreit Rafael Gómez-Bombarelli BDL 36 42 0 02 May 2023
High Accuracy Uncertainty-Aware Interatomic Force Modeling with Equivariant Bayesian Neural Networks Tim Rensmeyer Benjamin Craig D. Kramer Oliver Niggemann BDL 36 3 0 05 Apr 2023
Uncertainty Toolbox: an Open-Source Library for Assessing, Visualizing, and Improving Uncertainty Quantification Youngseog Chung I. Char Han Guo J. Schneider W. Neiswanger 35 70 0 21 Sep 2021
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 203 1,238 0 08 Jan 2021
Coarse Graining Molecular Dynamics with Graph Neural Networks B. Husic N. Charron Dominik Lemm Jiang Wang Adria Pérez ... Yaoyi Chen Simon Olsson Gianni de Fabritiis Frank Noé C. Clementi AI4CE 35 158 0 22 Jul 2020
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 276 5,660 0 05 Dec 2016