We are pleased to send you the 39th issue of the NCCR MARVEL newsletter
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Newsletter - January 31, 2022

Dear MARVEL'ers,

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

This month, read about equivariant representations for molecular Hamiltonians and N-center atomic-scale properties. You will also learn about how manifolds in commonly used atomic fingerprints cause a failure to machine learn four-body interactions, and why the Overlap Matrix fingerprint is an appealing alternative. 

Note too the extensive event program involving prominent experts in the fields covered by MARVEL.  In the next few months, MARVEL will be hosting Distinguished Lectures by Profs. Sharon Glotzer, Alán Aspuru-Guzik and Garnet Chan. Finally, mark your calendars for a few CECAM events, notably "From women's eyes", celebrating the UN international day of women and girls in science.

Research highlights

Shobhana Narasimhan

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

Considerations of symmetry underpin the mathematical representations of the atomic configurations that are used by machine learning models to predict properties of various molecular structures. Though these models generally rely on a description of atom-centered environments, many of the quantities that are relevant for quantum mechanical calculations – notably the single-particle Hamiltonian Ĥ matrix when written in an atomic-orbital basis – aren’t associated with a single center, but rather with two or more atoms in the structure. In the paper “Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties,” recently published in the Journal of Chemical Physics, researchers discuss a family of structural descriptors that generalize atom-centered density correlation features to the N-centers case and show how it can be applied to efficiently learn the matrix elements of Ĥ. These N-centers features are fully equivariant in terms of both translations and rotations as well as in terms of permutations of the indices associated with the atoms and are therefore suitable for use in constructing symmetry-adapted machine-learning models of new classes of properties of molecules and materials.

Manifolds in commonly used atomic fingerprints lead to failure in machine-learning four-body interactions

The existence of manifolds in two atomic environment fingerprints commonly used to characterize the local environments of atoms in machine learning and other contexts causes a failure to machine learn four-body interactions such as torsional energies, which are an important part of standard force fields. No such manifolds can be found for the Overlap Matrix (OM) fingerprint due to its intrinsic many-body character, making it an appealing alternative, NCCR MARVEL researchers at the University of Basel found in a paper recently published in the Journal of Chemical Physics.

Read MARVEL Highlights here.

INSPIRE Potentials: read about a Master's Fellow's experience

The INSPIRE Potentials – MARVEL Master's Fellowships  in computational materials science, electronic-structure simulations, machine learning and big-data are available to outstanding women researchers for 6-month stays in Swiss research groups belonging to MARVEL.

All information can be found at http://nccr-marvel.ch/inspire. The next application deadline is April 15, 2022.

This month, read about the experience of Yuri Cho here.

Upcoming MARVEL Distinguished Lectures

MARVEL Distinguished Lecture — Sharon Glotzer

Feb 08, 2022, from 16:00 until 17:15, Zoom

The 29th NCCR MARVEL Distinguished Lecture will be given by Prof. Sharon Glotzer, department chair of chemical engineering at the University of Michigan, entitled "A theory of entropic bonding".

MARVEL Distinguished Lecture — Garnet Chan

Apr 05, 2022, from 17:00 until 18:15, Zoom

The 30th NCCR MARVEL Distinguished Lecture will be given by Prof. Garnet Chan, professor of chemistry at the California Institute of Technology. He will be discussing the possibility of exponential quantum advantage in quantum chemistry.

MARVEL Distinguished Lecture — Alán Aspuru-Guzik

May 31, 2022, from 16:00 until 17:15, Zoom

The 31st NCCR MARVEL Distinguished Lecture will be given by Prof. Alán Aspuru-Guzik, professor of chemistry and computer science at the University of Toronto, and entitled: "There is no time for science as usual: Materials Acceleration Platforms".

Follow MARVEL events calendar

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MARVEL Junior Seminar

MARVEL Junior Seminar — February 2022

Feb 25, 2022, from 14:00 until 15:15, Zoom

The MARVEL Junior Seminars aim to intensify interactions between the MARVEL Junior scientists belonging to different research groups. The MARVEL Junior Seminar series is now held in videoconferencing mode. We are pleased to propose the 48th MARVEL Junior Seminar: Francesco Libbi (THEOS, EPFL) and Anna Hehn (University of Zurich) will present their research. The seminar will be chaired by Michele Kotiuga (EPFL).

CECAM events

MADICES workshop 2022

Feb 07, 2022, 14:00 until Feb 09, 2022, 16:30, Online

This CECAM workshop is devoted to machine-actionable data interoperability for chemical sciences (MADICES): bridging experiments, simulations, and machine learning for spectral data. Developers, scientists, and data specialists will be brought together to discuss the hurdles and opportunities of data interoperability in the context of the chemical and materials sciences. We will strive for general technical recommendations, with X-ray absorption spectroscopy as the prototype use case.

From women's eyes

Feb 11, 2022, from 15:00 until 17:00, Online

"In order to achieve full and equal access to and participation in science for women and girls, the United Nations General Assembly declared February 11 as the International day of Women and Girls in Science in 2015” (from the UN website). CECAM will mark this important occasion with a special afternoon dedicated to women who contributed to our field… and by proposing an unusual tool to encourage (also) young girls to consider a scientific path.

Psi-k 2022

Psi-k conference

Aug 22, 2022, 14:00 until Aug 25, 2022, 18:00, SwissTech Convention Center, EPFL

Psi-k 2022 is the 6th general conference for the worldwide Psi-k community. Typically held every 5 years, this event is the largest worldwide in first-principles simulations. With more than 1000 participants attending the past 2010 and 2015 editions, it promises to be the most exciting, defining event in the field, offering an intense but enjoyable atmosphere, in addition to a chance to explore the beautiful region around Lausanne and Lake Geneva.  

Open position

Postdoc position in theory and modelling of quantum spin phases in low-dimensional carbon nanomaterials (Empa)

Empa's [email protected] laboratory is offering a postdoc position in theory and modelling of quantum spin phases in low-dimensional carbon nanomaterials. In this project, which is strongly connected to the experimental activity of the laboratory, ab-initio simulation techniques based on density functional theory and quantum chemistry methods as well as methods based on spin model Hamiltonians will be employed to study the electronic and magnetic properties of nanographenes, graphene nanoribbons and nanographene-based spin chains and lattices, and to rationalize the results of scanning probe experiments related to them.

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