Welcome to the 2018 EMMC-eSSENCE Multiscale Modelling Meeting 11-13 June 2018, Uppsala!
From 13.00 on Day 1  to  mid-day on Day 3, at the Ångström Laboratory

A special feature of this meeting will be the  European Materials Modelling Council-supported focussed workshop on

"Materials and molecular modelling in the 21st century: Physics-based vs. data-driven?"

which will run as a special theme within this meeting. Researchers in computational chemistry, physics, biology, and engineering traditionally use physics-based* models, but currently there is much excitement about big data and machine learning in materials and molecular modelling, and about the opportunities that these approaches may bring. But are there also scientific shortcomings associated with it? Is this development in fact driving us towards "... numbers, not insights", i.e. away from Professor Charles Coulson's (Oxford) famous wish for "... insights, not numbers" ?! Can we come to an understanding in the community about how physics-based insight and data-driven analysis may complement each other?

Together with local and international experts from the NOMAD (European Center of Excellence; www.nomad-coe.eu ) and  AiiDA (www.aiida.net) initiatives and the Virtual Fab multiscale-platform  (South Korea; vfab.org) all participants are welcome to contribute to enlightening these multi-facetted questions through presentations and discussions.

Physics-based models, i.e. solving physics equations, such as the Schrödinger eqn or classical mechanics with Lennard-Jones potentials where the coefficients have a connection to the physical nature of the atoms, or mesoscale or continuum related equations.

The deadline for registration and abstracts submission was 21 May 2018. Abstracts on the theme of multiscale modelling (we use the term in a broad sense) and on the data-driven vs. physics-based models theme are equally welcome! It is of course also perfectly fine to participate without a presentation.

The meeting is free of charge, i.e. registration and meals are free of charge. The sessions on Day 1 will start at 13.00 with oral sessions in the afternoon, and a poster session followed by a buffet dinner in the evening. Day 2 will include a full program of oral presentations and discussions plus the conference dinner; the meeting will end after lunch on Day 3. 

Among the international keynote speakers:

Dr. Michele Ceriotti  (The AiiDA/MARVEL program, EPFL, Lausanne, Switzerland)

    "Machine learning like a physicist"

Dr. Michael Probst  (Dept. of Ion Physics, University of Innsbruck, Austria)

    "Accuracy vs. insight"

Dr.  Vladimir Lobaskin  (University College Dublin, Ireland)

    "Multiscale modelling of BioNano interfaces"

Dr.  Seungchul Kim  (KIST, Seoul, South Korea)

    "KIST's dream of an R&D informatics platform"

Dr. Luca Ghiringhelli  (NOMAD CoE & Fritz Haber Institute, Berlin, Germany)
    "Novel materials discovery: big-data-analytics methods and infrastructure for building maps of materials"

Invited talks:

* Dr. Jens Berg  (Dept of Mathematics, UU):    "Introduction to machine learning +Data-driven discovery of governing equations"

* Dr. David van der Spoel  (Dept of Cell and Molecular Biology, UU): "Physics + Data = Models"

* Dr. Elsebeth Schröder (Chalmers U of Technology) :    "Fundamental insights from non-local correlation of electrons"

* Dr. Itai Panas  (Chalmers U of Technology) :     "In anticipation of the unknown"

* Dr. Aatto Laaksonen (SU, UU):    "MODA+EMMO: EU-supported nomenclature to assist and systematize model development"

This meeting is arranged by the Swedish national strategic e-science research programme eSSENCE in collaboration with the European Materials Modelling Council and with colleagues from our sister programme SeRC

Kersti Hermansson, Peter Broqvist and team

Uppsala University

The meeting is supported

and is arranged in co-operation with:

This workshop has received funding via the EMMC-CSA project from the European Union‘s Horizon 2020 research and innovation programme under Grant Agreement No 72386.

Version 6 of the Review of Materials Modelling (RoMM 6) called is now published by the EC. The direct link is found here.