FW: Invitation: GReTA online seminar, December 4 at 15:00 CET

FW: Invitation: GReTA online seminar, December 4 at 15:00 CET

[Heckel, Reiko (Prof.)]

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" <greta@irif.fr> wrote:

Dear colleagues,

It is our great pleasure to invite you to the second seminar of the “GReTA - Graph Transformation Theory and Applications” series:

Friday, December 4, 15:00 CET
“Chemical Graph Transformation and Applications”, J.L. Andersen and D. Merkle
(abstract: see attached)

Please refer to http://www.irif.fr/~greta<https://eur03.safelinks.protection.outlook.com/?url=http:%2F%2Fwww.irif.fr%2F~greta&data=04%7C01%7Crh122%40leicester.ac.uk%7Ce3de93b8c85d475f521408d8950bccb9%7Caebecd6a31d44b0195ce8274afe853d9%7C0%7C0%7C637423225201538005%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=GqQj1u%2BoNow8xKYgFOCHvaHvpylrtCD%2B9xwnO35gx9c%3D&reserved=0> 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.irif.fr/~greta/#talks<https://eur03.safelinks.protection.outlook.com/?url=https:%2F%2Fwww.irif.fr%2F~greta%2F%23talks&data=04%7C01%7Crh122%40leicester.ac.uk%7Ce3de93b8c85d475f521408d8950bccb9%7Caebecd6a31d44b0195ce8274afe853d9%7C0%7C0%7C637423225201538005%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=OMd3Ogl4jWDYaBzKc6sndfrtX5BL1294%2FMKyzpAtQzo%3D&reserved=0> 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 in the modeling. One choice is made in the methods of quantum chemistry based on quantum field theory. While highly accurate, the methods are computationally very demanding, which restricts their practical use to single reactions of molecules of moderate size even when run on supercomputers. At the same time, most existing computational methods for systems chemistry and biology are formulated at the other abstraction extreme, in which the structure of molecules is represented either not at all or in a very rudimentary fashion 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 modelling framework for chemistry based on Double Pushout graph transformation, and  how it can be applied to analyse chemical systems. We will address important technical design decisions as well as the importance of methods inspired  from Algorithm Engineering in order to reach the required efficiency of our implementation. We will present chemically relevant features that our framework 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 chemical validity.
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