Using Witten Laplacians to to locate index-1 saddle points
File(s)saddles_tlpp_sisc.pdf (12.78 MB)
Accepted version
Author(s)
Lelièvre, Tony
Parpas, Panos
Type
Journal Article
Abstract
We introduce a new stochastic algorithm to locate the index-1 saddle points of a function V : Rd → R, with d possibly large. This algorithm can be seen as an equivalent of the stochastic gradient descent which is a natural stochastic process to locate local minima. It relies on two ingredients: (i) the concentration properties on index-1 saddle points of the first eigenmodes of the Witten Laplacian (associated with V ) on 1-forms and (ii) a probabilistic representation of a partial differential equation involving this differential operator. Numerical examples on simple molecular systems illustrate the efficacy of the proposed approach.
Date Issued
2024-04
Date Acceptance
2023-08-30
Citation
SIAM Journal on Scientific Computing, 2024, 46 (2), pp.A770-A797
ISSN
1064-8275
Publisher
Society for Industrial and Applied Mathematics
Start Page
A770
End Page
A797
Journal / Book Title
SIAM Journal on Scientific Computing
Volume
46
Issue
2
Copyright Statement
© 2024 Society for Industrial and Applied Mathematics.
This is the author’s accepted manuscript made available under a CC-BY licence in accordance with Imperial’s Research Publications Open Access policy (www.imperial.ac.uk/oa-policy)
This is the author’s accepted manuscript made available under a CC-BY licence in accordance with Imperial’s Research Publications Open Access policy (www.imperial.ac.uk/oa-policy)
License URL
Identifier
http://dx.doi.org/10.1137/22m1541964
Publication Status
Published
Date Publish Online
2024-03-06