How machine learning can help predict the spectral properties of materials

MARVEL scientists at the Paul Scherrer Institute and the University of Zurich have used a machine learning model to calculate the screening parameters for Koopmans functionals, a promising approach to expand the power of density-functional theory so that it can be used to predict the spectral properties of materials. The study, published in npj Computational Materials, focussed on two model systems: liquid water and the halide perovskite CsSnI3. Even with a relatively simple network and learning model, the scientists were able to significantly reduce the computational cost of the algorithm, paving the way to a more efficient calculation of the temperature-dependent spectral properties of interesting materials. 

Mapping the ecosystem of Wannier Functions software

A new review article, just published in Reviews of Modern Physics and highlighted on the journal cover, provides a map to the vast landscape of software codes that allow researchers to calculate Wannier functions, and to use them for materials properties predictions.  The authors, from all over Europe and the USA, include three current MARVEL members and three former ones. After providing readers with the theoretical foundations on Wannier functions and their calculation, together with intuitive graphical schematics to explain what Wannier functions are, the authors map the existing Wannier codes and the key applications. Several codes that now make up the Wannier ecosystem were developed within or with the support of MARVEL.

New machine learning approach enables accurate determination of Hubbard parameters at virtually no cost

Scientists at EPFL and the Paul Scherrer Institute have shown that machine learning can reduce the time and computational cost of density-functional theory with extended Hubbard functionals, a widely used method that allows to simulate complex materials containing transition-metal or rare-earth elements. Using a recently developed class of neural networks called “equivariant neural networks”, and a dataset of 12 materials spanning various crystal structures and compositions, the team trained two separate models – one for the U parameter and one for the V – to work independently of one another. The models performed very well in calculating both the U and V parameters themselves, as well as some downstream properties such as magnetic moments or voltages. The study is published in npj Computational Materials.

Manuel Rudolph awarded the Google PhD Fellowship in Quantum Computing

The member of Zoë Holmes' lab is the first EPFL Physics PhD student to receive the Google PhD Fellowship Program, that recognizes exceptional graduate students conducting innovative research in computer science and related fields. Manuel's research explores the potential applications of quantum computers, particularly for simulating quantum systems and machine learning. His current work investigates to what extent quantum algorithms can be efficiently simulated on conventional computers. This year, the award was granted to three candidates, a number that has varied between one and four in past years.

MARVEL co-sponsored the AMRS 2024 Conference in Kigali

The 12th edition of the International Conference of the African Materials Research Society, held biannually since 2000, took place in the Rwandan capital from 16 to 19 December. MARVEL Director Nicola Marzari and CECAM Deputy Director Sara Bonella were featured among the speakers of the event, that gathered several hundred experts from around the world and focussed on emerging themes in materials science, including biomaterials, energy materials, nanotechnology, sustainability, advanced materials and more.

Materials science is on display on the EPFL campus

The permanent exhibition Materials in Motion can be visited in the entryway of the EPFL campus's MXF building. It presents innovative engineering materials encased within resin blocks mounted on metal rods arranged around a central column, and accompanied by explanatory texts. The materials covered include crystals, perovskite solar cells, thermally drawn functional fibers, 3D-printed metals, dispersed microparticles, each with an explanation of the ongoing research surrounding it. MARVEL supported the installation and has contributed samples materials and contents on such topics as Weyl semimetals, solid-state batteries, and the “wonder material” jacutingaite.

Shapes: Patterns in Art and Science

The exhibition Shapes: Patterns in Art and Science is taking place at the EPFL Pavilion A in Lausanne from 17 January until 9 March, 2025. The exhibition explores the richness of the natural and artificial patterns that surround us. Bringing together art, mathematics, materials science and biology, it highlights the shared fascination of scientists and artists with geometric, dynamic and symmetrical structures. MARVEL PI Michael Herbst is one of its curators.

Shapes Symposium

In complementarity with the Shapes: Patterns in Art and Science exhibition, this symposium, taking place on 12 February at EPFL, is intended as a meeting place for a convivial dialogue between art and science, offering a dynamic space for exchange where artists and scientists can confront their ideas and nurture enriching debates. The audience will be invited to take an active part in these discussions, contributing to a collective reflection on the creations and concepts that emerge at the crossroads of these two worlds.

MARVEL Junior Seminar — February 2025

The MARVEL Junior Seminars aim to intensify interactions between the MARVEL Junior scientists belonging to different research groups – this is held in hybrid mode, in order to maintain in-person contacts and allow off-campus attendees to follow the seminars remotely! We are pleased to propose the 64th MARVEL Junior Seminar:  Rubén Laplaza Solanas (Computational molecular design laboratory - LCMD, EPFL) and Yongbin Zhuang (Chair of atomic scale simulation - CSEA, EPFL) will present their research. 

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".

Three new INSPIRE Potentials fellows will join MARVEL for their Master's research projects

We are happy to announce that Cecilia Botta (Univ. Trieste), Sofiia Chorna (ENSTA, Paris), and Niya Petkova (Univ. St Andrews) were granted INSPIRE Potentials – MARVEL Master's Fellowships after the October 2024 call. The three women will join MARVEL labs for a 6-month Master's research project — congratulations!

Shapes: Patterns in Art and Science

The exhibition Shapes: Patterns in Art and Science is taking place at the EPFL Pavilion A in Lausanne from 17 January until 9 March, 2025. The exhibition explores the richness of the natural and artificial patterns that surround us. Bringing together art, mathematics, materials science and biology, it highlights the shared fascination of scientists and artists with geometric, dynamic and symmetrical structures. MARVEL PI Michael Herbst is one of its curators.

MARVEL Junior Seminar — February 2025

The MARVEL Junior Seminars aim to intensify interactions between the MARVEL Junior scientists belonging to different research groups – this is held in hybrid mode, in order to maintain in-person contacts and allow off-campus attendees to follow the seminars remotely! We are pleased to propose the 64th MARVEL Junior Seminar:  Rubén Laplaza Solanas (Computational molecular design laboratory - LCMD, EPFL) and Yongbin Zhuang (Chair of atomic scale simulation - CSEA, EPFL) will present their research. 

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".

Ig Nobel Award Tour Show 2025

On Monday March 31, with the support of the NCCR MARVEL, EPFL will welcome for the sixth time the Ig Nobel Award Tour Show, with Marc Abrahams and the Ig Nobel Prize winners Mariska Kret, Marjolaine Willems, Roman Khonsari, Alexandra Sarafoglou, and Frantisek Bartos. We will be talking about coin flipping, synchronization of heart rates of new romantic partners, or swirling of the hair of people in different hemispheres. A great evening ahead!