We are pleased to send you the first issue of the NCCR MARVEL newsletter!
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Newsletter - January 2018

We are pleased to send you the first issue of the newsletter put together by the NCCR MARVEL, the Swiss Center on Computational Design and Discovery of Novel Materials, created in May 2014 by the Swiss National Science Foundation. With EPFL as the leading house, MARVEL is directed by Prof. Nicola Marzari and currently involves 41 principal investigators across 12 Swiss academic institutions.

MARVEL’s research program includes a range of activities in application fields such as energy harvesting and storage, CO2 capture, information & communication, small molecular compounds for pharmaceuticals or chemistry, structural alloys, etc. Our research labs also develop and implement novel theories and algorithms. Moreover, we disseminate the codes, data and workflows of the project through our AiiDA materials' informatics platform.

Do not hesitate to contact us for more information, and please follow us on Twitter (@nccr_marvel) to keep up to date with the latest news.

Feature Story

A machine learning algorithm can predict inexpensively the complex structure of silicon structures, and identify active (left) and inactive (right) drugs for a given target protein, using a small number of reference calculations or experiments. Credits: Michele Ceriotti, EPFL and co-authors.

Machine learning presents a huge opportunity to identify new materials at a reduced cost

A new machine learning-based approach to predicting the properties of materials cut the computing power needed to analyze two million crystals from more than 20 million hours on a supercomputer to an afternoon on a laptop, the cost from as much as CHF 2 million to, essentially, nothing, and identified 90 previously unknown, thermodynamically stable crystals in the process. 

Read more MARVEL Highlights here.

MARVEL Junior Seminars

MARVEL Junior Seminar — February 2018

Feb 08, 2018, from 12:15 until 13:30, EPFL, MED 0 1418

Welcome to the 13th MARVEL Junior Seminar on Thursday February 8, 2018, 12:15 pm, EPFL, room MED 0 1418. Spyros Zoupanos (EPFL, THEOS) gives a presentation on 'Overview of some of the latest AiiDA developments' and Senja Barthel (EPFL, LSMO) on 'Zeolites, triply periodic minimal surfaces, tilings, and carbon'. The seminar is facilitated by Michele Pizzochero.

Check the programme of upcoming MARVEL Junior Seminars here.

MARVEL Distinguished Lecture

Prof. Kieron Burke

Prof. Kieron Burke
(University of California, Irvine)
Tuesday February 20, 2018, 16:15 pm, EPFL, Room MXF1
Machine-learning of density functionals for applications in molecules and materials 

If you would like to meet Prof. Burke during his visit, please contact Nathalie Jongen.

read more

Did you miss previous MARVEL Distinguished Lectures? Check this link to watch them. Watch Yang Shao-Horn's lecture on "The future of electrochemistry". Watch Chris G. Van de Walle's lecture on "Using the right criteria for design and discovery".

MARVEL News

Equal opportunity actions for young girls and boys at EPFL in 2018

MARVEL and EPFL Science outreach department announce four initiatives of the equal opportunities actions targeted at young girls and boys and taking place at EPFL in 2018.

Clemence Corminboeuf receives the 2018 Early-Career Award in Theoretical Chemistry

The PHYS awards committee of the ACS Physical Chemistry Division has selected Professor Clemence Corminboeuf, MARVEL group leader and head of the Laboratory for Computational Molecular Design at EPFL, to receive the 2018 Early-Career Award in Theoretical Chemistry for her development of novel methods and conceptual tools and their implementation and application to organic systems.

What is computational thinking? Watch Craig Carter’s seminar at EPFL

On November 10, 2017 Prof. W. Craig Carter from MIT, currently an invited professor at EPFL, gave a MARVEL ACCES Seminar entitled ''What is — and what isn’t — computational thinking? And, why and how should universities include it in curricula?''

AiiDA developers meet again in the Swiss Alps to successfully improve the informatics platform

Sixteen developers contributed to improve the AiiDA informatics platform during the second Coding in the Alps week taking place in Leukerbad on October 16-20, 2017. Let's hear them explain their work in a video.

Anatole von Lilienfeld awarded an ERC Consolidator Grant

Anatole von Lilienfeld, MARVEL group leader and head of a research group in the Chemistry Department of the University of Basel, was awarded an ERC Consolidator Grant by the European Research Council on 28 November 2017.

Download the Quantum Mobile Virtual Machine based on Ubuntu Linux with a collection of quantum simulation codes

Quantum Mobile may be useful for exercises in physics, chemistry and materials science courses, for running quantum simulations without any setup, for experimenting with new codes, but also for managing production simulations on external supercomputers through AiiDA —Automated Interactive Infrastructure and Database for Computational Science.

Young researchers realize that engaging in outreach activities can be both useful and rewarding

Thibault Sohier and Rico Häuselmann, two young researchers active in the MARVEL group headed by Nicola Marzari, contribute to the success of EPFL’s visit to two high schools in Fribourg on October 31, 2017.

Other events

Machine Learning meets Advanced Manufacturing and Materials Science

Jan 28, 2018, from 13:30 until 16:30, SwissTech Convention Center, Lausanne

The goal of this workshop is to bring together researchers and practitioners from machine learning, advanced manufacturing, and materials science, in order to give them the opportunity to present and discuss their work, to exchange information, and to discuss important open problems at the intersection of these fields.

Swiss Association of Computational Chemistry Spring Meeting 2018

Feb 07, 2018, from 10:00 until 16:00, University of Bern, DCB, Freiestrasse 3, 3012 Bern

Computational scientists and interested members of the academic and industrial chemistry community are invited to attend the SACC Spring meeting 2018 taking place in Bern on Wednesday Ferbuary 7, 2018. Please register before February 1.

SwissCompanyMaker 2018

Apr 17, 2018, 17:00 until Apr 25, 2018, 18:00, Schloss Köniz, Bern

A fast-paced workshop for aspiring entrepreneurs in science and technology! Is my idea worth pursuing commercially? What are my next steps? Register before February 11, 2018.

Job Openings

Condensed Matter and Statistical Physics Postdoctoral Fellowships @ ICTP

ICTP seeks applications for postdoctoral positions starting Fall 2018 from outstanding young scientists of any nationality with a strong research record; women are particularly encouraged to apply.

Check more job openings here.

Save the Date!

Ig Nobel Award Tour Show 2018

Mar 27, 2018, from 18:00 until 20:00, EPFL, Forum Rolex

Come and enjoy, laugh and think at the Ig Nobel Award Tour Show 2018 on Tuesday March 27 at 18:00 at EPFL, to discover how using a didgeridoo can treat obstructive sleep apnoea and snoring, to learn about some particular behavior of the mallard duck, and to find out when some people would be physically capable of running across the surface of a pond.

International Workshop on Computational Design and Discovery of Novel Materials

Sep 10, 2018, 9:00 until Sep 12, 2018, 12:40, EPFL

Visit the COMDI 2018 website! The International Workshop on Computational Design and Discovery of Novel Materials, open to the international community active in the field of MARVEL, will take place on September 10-12, 2018 at the SwissTech Convention Center, Lausanne. Registration is now open.  The deadline for submitting abstracts is 30 April 2018

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