From mboxrd@z Thu Jan 1 00:00:00 1970 X-Msuck: nntp://news.gmane.io/gmane.science.mathematics.categories/10326 Path: news.gmane.io!.POSTED.blaine.gmane.org!not-for-mail From: "Heckel, Reiko (Prof.)" Newsgroups: gmane.science.mathematics.categories Subject: FW: Invitation: GReTA online seminar, December 4 at 15:00 CET Date: Mon, 30 Nov 2020 12:53:47 +0000 Message-ID: Reply-To: "Heckel, Reiko (Prof.)" Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: quoted-printable Injection-Info: ciao.gmane.io; posting-host="blaine.gmane.org:116.202.254.214"; logging-data="15764"; mail-complaints-to="usenet@ciao.gmane.io" To: "categories@mta.ca" , "gratra@upb.de" Original-X-From: majordomo@rr.mta.ca Tue Dec 01 03:10:05 2020 Return-path: Envelope-to: gsmc-categories@m.gmane-mx.org Original-Received: from smtp2.mta.ca ([198.164.44.74]) by ciao.gmane.io with esmtps (TLS1.2:ECDHE_RSA_AES_256_GCM_SHA384:256) (Exim 4.92) (envelope-from ) id 1kjv7F-0003sQ-1p for gsmc-categories@m.gmane-mx.org; Tue, 01 Dec 2020 03:10:05 +0100 Original-Received: from rr.mta.ca ([198.164.44.159]:44028) by smtp2.mta.ca with esmtp (Exim 4.80) (envelope-from ) id 1kjv1u-0007gF-SF; Mon, 30 Nov 2020 22:04:34 -0400 Original-Received: from majordomo by rr.mta.ca with local (Exim 4.92.1) (envelope-from ) id 1kjv4h-0005Yb-ON for categories-list@rr.mta.ca; Mon, 30 Nov 2020 22:07:27 -0400 Accept-Language: en-GB, en-US Content-Language: en-GB Precedence: bulk Xref: news.gmane.io gmane.science.mathematics.categories:10326 Archived-At: FYI, the second one in our new series. Looking forward to see you all on Friday! Reiko On 30/11/2020, 08:42, "GReTA Seminar organisers" wrote: Dear colleagues, It is our great pleasure to invite you to the second seminar of the =93GReT= A - Graph Transformation Theory and Applications=94 series: Friday, December 4, 15:00 CET =93Chemical Graph Transformation and Applications=94, J.L. Andersen and D. = Merkle (abstract: see attached) Please refer to http://www.irif.fr/~greta for further= information on how to register for this Zoom meeting, or alternatively on = how to attend the meeting via a YouTube live stream! The GReTA seminar series aims to serve as a platform for the international = graph rewriting community, to promote recent developments and trends in the= field, and to permit a regular networking and interaction between members = of this community. Seminars are scheduled twice a month (cf. https://www.ir= if.fr/~greta/#talks for a list of upcoming = events). With best regards, Nicolas Behr, Jean Krivine and Reiko Heckel (GReTA organisers) ___________________________________________________ Date and time: Friday, December 4, 15:00 CET Speaker: J.L. Andersen and D. Merkle Title: Chemical Graph Transformation and Applications Abstract: Any computational method in chemistry must choose some level of precision i= n the modeling. One choice is made in the methods of quantum chemistry base= d on quantum field theory. While highly accurate, the methods are computati= onally very demanding, which restricts their practical use to single reacti= ons of molecules of moderate size even when run on supercomputers. At the s= ame time, most existing computational methods for systems chemistry and bio= logy are formulated at the other abstraction extreme, in which the structur= e of molecules is represented either not at all or in a very rudimentary fa= shion that does not permit the tracking of individual atoms across a series= of reactions. In this talk, we present our on-going work on creating a practical modellin= g framework for chemistry based on Double Pushout graph transformation, and= how it can be applied to analyse chemical systems. We will address importa= nt technical design decisions as well as the importance of methods inspired= from Algorithm Engineering in order to reach the required efficiency of ou= r implementation. We will present chemically relevant features that our fra= mework provides (e.g. automatic atom tracing) as well as a set of chemical = systems we investigated are currently investigating. If time allows we will= discuss variations of graph transformation rule compositions and their che= mical validity. ___________________________________________________ [For admin and other information see: http://www.mta.ca/~cat-dist/ ]