Yes. Needing to do graph canonicalization deep in a loop that must run many times was a core problem for these guys: https://cheminf.imada.sdu.dk/mod/ <https://cheminf.imada.sdu.dk/mod/> They are very Very concerned to use the most efficient algorithm known at any time for graph isomorphism and canonicalization. There are a pair of Dagstuhl Seminars (sponsored by the German Computer Science Society) where the state of the art on these things was one of the themes covered: https://www.dagstuhl.de/en/program/calendar/semhp/?semnr=17452 <https://www.dagstuhl.de/en/program/calendar/semhp/?semnr=17452> https://www.dagstuhl.de/en/program/calendar/semhp/?semnr=14452 <https://www.dagstuhl.de/en/program/calendar/semhp/?semnr=14452> The seminars are required to publish a sort of white-paper at the end of each week with topics covered. Although not suited to learning any given thing from, they may give helpful pointers to which methods are studied in association with each other in various problem domains.
I had mentioned MØD before in a thread that veered near these topics; apologies for repetition, but things gain salience at different times. Eric > On Oct 13, 2021, at 3:58 PM, Jon Zingale <jonzing...@gmail.com> wrote: > > Oh, and here is a good article on the SMILES isomorphism problem: > https://depth-first.com/articles/2021/10/06/molecular-graph-canonicalization/ > <https://linkprotect.cudasvc.com/url?a=https%3a%2f%2fdepth-first.com%2farticles%2f2021%2f10%2f06%2fmolecular-graph-canonicalization%2f&c=E,1,ZuB2a3m6NJs8yq-wvshxz25OZPDEu2iw6tmbDjCz8nYPm7p9RMCOtI8wXa-yk_c_kIqomC_Ksthr0q05Tj-Je6SQeK7FctiiSHyDggrsmw,,&typo=1> > > .-- .- -. - / .- -.-. - .. --- -. ..--.. / -.-. --- -. .--- ..- --. .- - . > FRIAM Applied Complexity Group listserv > Zoom Fridays 9:30a-12p Mtn UTC-6 bit.ly/virtualfriam > un/subscribe > https://linkprotect.cudasvc.com/url?a=http%3a%2f%2fredfish.com%2fmailman%2flistinfo%2ffriam_redfish.com&c=E,1,Cf_vrTQ2XFTG767OFeXd1JYXOr4ZkCCRGbORv-GawDuVIYM-3olhwDUGilj6prNkJI5RHh4osgNF2vLFiXXtR3PszEbj6An7aMDk1o2Lwrk0-g,,&typo=1 > FRIAM-COMIC > https://linkprotect.cudasvc.com/url?a=http%3a%2f%2ffriam-comic.blogspot.com%2f&c=E,1,Ev1c4aE_fW6zviOrW0bGOJLV5TNxW2O9nMcfZMNl4pyQyNukEQctNxnlXNzHEIwZl05BnzkQm2yXlpfVgZkIr7dy4ZLQqv4jRxaggnwz3QD4&typo=1 > archives: > 5/2017 thru present > https://linkprotect.cudasvc.com/url?a=https%3a%2f%2fredfish.com%2fpipermail%2ffriam_redfish.com%2f&c=E,1,lDoqZZoezVSz-Hz7qswH_DKff_ytuTpggY0sBp8tRh7Ykj6Qiod3FIb8AjJGWIeJvyvFOvj3zepv73A5IdqUgP1Bl6znGBXqOQVH2ELdVA,,&typo=1 > 1/2003 thru 6/2021 http://friam.383.s1.nabble.com/
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