Bayesian Graph Neural Networks for Molecular Property Prediction

25 November 2020

Papers citing "Bayesian Graph Neural Networks for Molecular Property Prediction"

7 / 7 papers shown

Title
JaxSGMC: Modular stochastic gradient MCMC in JAX Stephan Thaler Paul Fuchs Ana Cukarska Julija Zavadlav BDL 43 2 0 16 May 2025
Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls Stephan Thaler Gregor Doehner Julija Zavadlav 35 21 0 15 Dec 2022
Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions Nicholas Gao Stephan Günnemann 27 36 0 11 Oct 2021
TyXe: Pyro-based Bayesian neural nets for Pytorch H. Ritter Theofanis Karaletsos OOD MU BDL 28 6 0 01 Oct 2021
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 231 1,780 0 02 Mar 2017
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 276 5,675 0 05 Dec 2016
Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning Y. Gal Zoubin Ghahramani UQCV BDL 285 9,145 0 06 Jun 2015