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Newsletter - September 24, 2020

Dear MARVEL'ers,

Please find below our latest newsletter, with highlights, news, and events linked to the MARVEL community. 

This month, read about how Machine Learning models based on "amons" can provide excellent modelling of quantum properties in a wide range of systems, and about an approach for probing the behavior of matter at the center of Jupiter. Read too about a systematic way of quantifying the chemical diversity of different metal-organic framework material libraries, as well as about the ever-increasing adoption of the two key tools of Materials Cloud and AiiDA.

Congratulations to MARVEL PI Emiliana Fabbri, senior researcher at PSI, for receiving an SNSF PRIMA grant. 

For your calendars, the monthly MARVEL Junior Seminars are continuing online, with the next edition this September 25. 

We hope you had a good summer, and MARVEL will continue to do great work even while social-distancing for a little bit longer...

Research highlights

“Amon”-based ML approach excels in modelling quantum properties of a wide range of systems

Anatole von Lilienfeld, professor at the Institute of Physical Chemistry at the University of Basel and project leader of Incubator Project 2 at NCCR MARVEL, and colleague Bing Huang have developed  transferable quantum machine learning models that combine atom-in-molecule based fragments, dubbed “amons," with active learning to overcome challenges currently preventing the widespread application of first-principles-based exploration of chemical space. In the paper "Quantum machine learning using atom-in-molecule-based fragments selected on the fly," they demonstrate the efficiency, accuracy, scalability, and transferability of the models for important molecular quantum properties, such as energies, forces, atomic charges NMR shifts, polarizabilities, and in systems ranging from organic molecules to 2D materials and water clusters to Watson-Crick DNA base-pairs. The article was recently published in Nature Chemistry.

Materials Cloud, AiiDA, cornerstones of MARVEL open science strategy, feature in Scientific Data

The latest issue of Nature group’s Scientific Data journal features papers on the Materials Cloud, an Open Science Platform designed to enable the seamless sharing of resources in computational materials science as well as AiiDA, an open-source Python infrastructure that helps researchers automate and share computational workflows. Publication is a testimony to the ever-increasing adoption of the two tools that emerged from EPFL Professor Nicola Marzari’s Theory of Simulation and Materials (THEOS) group, and now the cornerstones of NCCR MARVEL’s Open Science strategy. 

Atomistic modelling probes the behavior of matter at the center of Jupiter

Researcher Michele Ceriotti, professor at the department of Materials Science at EPFL and project leader of MARVEL’s Design & Discovery Project 1, and colleagues in Cambridge and Zürich have developed a physics-based machine learning approach to examine the behavior of hydrogen at extremely high pressures. The model reveals evidence of continuous metallization, and so has significant implications for planetary science. More fundamentally, it shows the way ahead for a simulation-driven change of the way we understand the behavior of matter in fields as diverse as drug development and alloys for automobiles. The paper has just been published in Nature. 

Systematic approach quantifies chemical diversity of different MOF libraries

Researchers at EPFL including MARVEL Deputy Director Berend Smit and colleagues at MIT have introduced a systematic approach to quantifying the chemical diversity of different metal-organic framework material libraries and then using these insights to remove certain biases. Though their works is focused on MOFs because there has been exponential growth in the number of studied materials, the question of how to correctly sample material design space is relevant to many classes of materials.

Read MARVEL Highlights here.

PRIMA grant

Emiliana Fabbri receives SNSF PRIMA grant

Emiliana Fabbri, senior researcher in the Electrocatalysis and Interfaces group at PSI, has been awarded a PRIMA grant from the SNSF to support her research. She has been associated with MARVEL since May 2020 as group leader in Design and Discovery Project 4 with an Agility Plus grant on "Search for MOF-based catalysts for the electrochemical splitting of water".

A note to prospective computational PRIMA applicants

Prospective PRIMA applicants who are active in computational materials science can contact us if they would be interested in having a MARVEL letter of support — subject of approval by the Executive Committee.

Accepted PRIMA grantees will be eligible to host INSPIRE Potentials Master’s fellows and apply for Agility Plus grants.

INSPIRE Potentials – MARVEL Master's Fellowships

Several "INSPIRE Potentials – MARVEL Master's Fellowships" in first-principles simulations are available to outstanding women researchers for 6-month stays in Swiss research groups belonging to the NCCR MARVEL. These are 12'000 CHF fellowships  + 500 CHF for travel + separate coverage of tuition fees and medical insurance (for non EU participants).

In a field of science where women are still strongly underrepresented, the "INSPIRE Potentials – MARVEL Master's Fellowships" aim to support excellent female students in their Master's thesis projects, while giving them access to outstanding research facilities and environments. Already 29 fellows have been admitted.

The next deadline for submission is 15 October 2020

All information can be found at http://nccr-marvel.ch/inspire

Highly cited MARVEL papers

Two MARVEL papers among the 10 most cited Physical Review Materials articles

Physical Review Materials has collected a selection of 10 of the most-cited papers that the journal published between 2017 and 2019. Two of these papers were published in the context of the NCCR MARVEL.

MARVEL Junior Seminars for the fall season

MARVEL Junior Seminar — September 2020

Sep 25, 2020, from 14:00 until 15:15, Zoom

The MARVEL Junior Seminar series is continuing in videoconferencing mode (and we'll hopefully be back soon with pizza and cakes!). We are therefore pleased to propose the 36th MARVEL Junior Seminar: Seyed Mohamad Moosavi (EPFL) and Behnam Parsaeifard (UniBas) will present their research. The seminar will be chaired by Sara Fiore.

MARVEL Junior Seminar — October 2020

Oct 30, 2020, from 14:00 until 15:15, Zoom

The MARVEL Junior Seminar series is continuing in videoconferencing mode (and we'll hopefully be back soon with pizza and cakes!). We are therefore pleased to propose the 37th MARVEL Junior Seminar: Loris Ercole (EPFL) and Gabriela Borin Barin (Empa) will present their research. The seminar will be chaired by Michele Kotiuga.

MARVEL Junior Seminar — November 2020

Nov 27, 2020, from 14:00 until 15:15, Zoom

The MARVEL Junior Seminar series is continuing in videoconferencing mode (and we'll hopefully be back soon with pizza and cakes!). We are therefore pleased to propose the 38th MARVEL Junior Seminar: Tobias Esswein (ETHZ) and Haiyuan Wang (EPFL) will present their research. The seminar will be chaired by Stefano Falletta.

Open tenure-track positions

MARVEL Industry Day @Empa

Sep 05, 2024, from 9:00 until 17:00, Empa-Akademie, Dübendorf

The MARVEL Industry Day will take place on September 5, 2024 at the Empa-Akademie in Dübendorf. The day-long workshop will bring together members of industry, academia, and public research institutions to discuss areas in which computer simulations can provide important insights to industry.  The workshop will include invited seminars from academic and industrial partners. Save the date. More information will come soon.

MARVEL Junior Retreat 2024

Sep 10, 2024, 17:00 until Sep 13, 2024, 14:00

The sixth MARVEL Junior Retreat will take place from September 10 to 13, 2024. It will give PhD students and Postdocs involved in MARVEL groups the opportunity to interact, share their experiences, learn about each other’s research, start new collaborations and discuss various aspects that are relevant for young researchers.

MARVEL Review and Retreat January 2025

Jan 13, 2025, 17:00 until Jan 15, 2025, 14:00, Sunstar Hotel, Grindelwald

The eleventh MARVEL Review and Retreat will take place on January 13-15, 2025. The event will gather all MARVEL members, group leaders as well as postdocs and students. Presentations will show to all the community where the projects stand and what are the next steps. 

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