“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.

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".

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 Seminar — September 2020

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

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

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.

MARVEL Review and Retreat January 2025

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. 

CECAM-MARVEL Classics in molecular and materials modelling: David Ceperley and Claudia Filippi

David Ceperley (University of Illinois Urbana-Champaign, USA) and Claudia Filippi (University of Twente, NL) will give a joint lecture on "Quantum Monte Carlo, in what will be the 11th event in the series "Classics in molecular and materials modelling" hosted by CECAM and MARVEL.

MARVEL Distinguished Lecture — Gerbrand Ceder

The 39th NCCR MARVEL Distinguished Lecture will be given by Prof. Gerbrand Ceder (University of California, Berkeley). 

CECAM-MARVEL Mary Ann Mansigh series: Science and diplomacy

CECAM and MARVEL present a new event in our Mary Ann Mansigh Conversation series. In these complex times, we believe that the theme of Science and Diplomacy is of utmost relevance. We plan to address it from points of view that include education and scientific exchange in developing countries, the potential of computational science as a facilitator for diplomacy, actions of international institutions promoting peace and disarmament, and the management of cooperative research infrastructures in problematic areas.

MARVEL Distinguished Lecture — Alexandre Tkatchenko

The 39th NCCR MARVEL Distinguished Lecture will be given by Prof. Alexandre Tkatchenko, University of Luxembourg. He will be presenting a lecture entitled: "AI-Driven Fully Quantum Biomolecular Simulations".