MUBen: Benchmarking the Uncertainty of Molecular Representation Models

MUBen: Benchmarking the Uncertainty of Molecular Representation Models

14 June 2023

Lingkai Kong

Papers citing "MUBen: Benchmarking the Uncertainty of Molecular Representation Models"

6 / 6 papers shown

Title
Kermut: Composite kernel regression for protein variant effects Peter Mørch Groth Mads Herbert Kerrn Lars Olsen Jesper Salomon Wouter Boomsma 29 2 0 09 Apr 2024
Benchmarking common uncertainty estimation methods with histopathological images under domain shift and label noise H. A. Mehrtens Alexander Kurz Tabea-Clara Bucher T. Brinker OOD UQCV 184 11 0 03 Jan 2023
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 112 294 0 07 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 154 1,748 0 02 Mar 2017
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 268 5,635 0 05 Dec 2016
Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning Y. Gal Zoubin Ghahramani UQCV BDL 247 9,042 0 06 Jun 2015