A prediction rigidity formalism for low-cost uncertainties in trained neural networks

DOI

Quantifying the uncertainty of regression models is essential to ensure their reliability, particularly since their application often extends beyond their training domain. Based on the solution of a constrained optimization problem, this work proposes 'prediction rigidities' as a formalism to obtain uncertainties of arbitrary pre-trained regressors. A clear connection between the suggested framework and Bayesian inference is established, and a last-layer approximation is developed and rigorously justified to enable the application of the method to neural networks. This extension affords cheap uncertainties without any modification to the neural network itself or its training procedure. The effectiveness of this approach is shown for a wide range of regression tasks, ranging from simple toy models to applications in chemistry and meteorology. This record includes computational experiments supporting the MLST paper titled "A prediction rigidity formalism for low-cost uncertainties in trained neural networks".

Identifier
DOI https://doi.org/10.24435/materialscloud:5r-rf
Related Identifier https://doi.org/10.1088/2632-2153/ad805f
Related Identifier https://arxiv.org/abs/2403.02251
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:b2-2p
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2399
Provenance
Creator Bigi, Filippo; Chong, Sanggyu; Ceriotti, Michele; Grasselli, Federico
Publisher Materials Cloud
Contributor Bigi, Filippo; Chong, Sanggyu; Ceriotti, Michele; Grasselli, Federico
Publication Year 2024
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; text/markdown
Discipline Materials Science and Engineering