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Up Directory CCL 22.05.16 PhD student Machine Learning for Spectroscopy, Marie Curie fellowship, SCM, Amsterdam
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Date: Mon May 16 03:05:24 2022
Subject: 22.05.16 PhD student Machine Learning for Spectroscopy, Marie Curie fellowship, SCM, Amsterdam
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SCM, a scientific software company located in Amsterdam, is looking for a PhD student who will 
research and implement new machine learning (ML) methods for calculating accurate 
infrared/Raman/UV-VIS/X-ray spectra of molecules and materials.

The work will build upon and improve SCMs existing methods for theoretical spectroscopy, 
which include density functional theory, density functional-based tight binding, and GW. 
The focus of the project lies in the development of methods and software to help researchers 
around the world predict more accurate spectra.

The position is part of the European Commission-funded Doctoral Network EUSpecLab, 
a collaboration between several universities and companies. Salary conditions, travel/mobility 
allowances, and benefits will follow the attractive EU amounts for Researchers in the 
HORIZON-MSCA-2021-DN-01 call.

The position is open to ML MSc graduates with an interest in chemistry/physics, and
theoretical chemistry/physics MSc graduates with an interest in ML.
We hope that the new candidate can join us as soon as possible, with 1 September 2022 as 
the earliest possibility. A later start date can be discussed.

EUSpecLab, supervision and training
The EUSpeclab project contains a mix of 11 theoretical research-oriented PhD projects. 
The candidate will be enrolled in a PhD program at the Vrije Universiteit Amsterdam where 
Prof. Lucas Visscher will act as PhD supervisor, with experienced scientists at SCM, including 
Dr. van Lenthe and Dr. Egidi (DFT methods for spectroscopy) and Dr. Hellstrm, 
Dr. Spiering and Dr. Austin (Machine-learning and related mathematical techniques) as co-supervisors.  

Planned research visits to academic collaborators:

Prof. Patrick Rinkes group in Aalto, Finland: 3 months
Prof. Silvana Bottis group in Jena and/or Prof. Miguel Marquess group in Halle, Germany: 3 months
Research actions are organized in conjunction with local and network-wide training, including academic
 and industrial specialist courses, transferable skills training, (international) workshops and 
training-through-research. The training events are dispersed throughout the timeline of the project, 
providing an ideal platform for the Researchers to flourish and become future leaders in academic or 
industrial research

Job requirements
* The key point: proven algorithm and software development skills, combined with a thorough knowledge
 of either theoretical spectroscopy, density functional theory, or machine-learning methods.
* Being able to quickly grasp complex mathematical ideas in scientific publications, improve upon them, 
and convert them into clean and efficient source code.
* MSc degree in Theoretical Physics/Chemistry or Machine Learning.
* Not being in possession of a PhD degree.
* Good written and verbal communication skills in the English language.
* Willingness to relocate between Amsterdam, Aalto, and Halle, with associated costs covered by the 

Desirable additional knowledge and experience:
* ML best practices, uncertainty quantification
* Delta-ML, optimal transport, applied ML experience for chemistry or physics
IR/Raman/UV-VIS/X-ray spectroscopy
* Density functional theory, linear response theory, quantum mechanics, molecular symmetry
Some experience with programming in a team, in a large-scale software package (>100,000 lines 
of code).
* Working knowledge of Fortran(90) and Python
* General programming skills (UNIX, debugging, etc.).
* Team player, with good two-way communication skills, highly self-motivated and able to work 
independently with excellent time management skills.

What we offer
The PhD fellowships will consist of an initial 3-year full-time position, with a possible extension. 
The start date would be as soon as possible after 1 September. Salary and secondary benefits will 
follow EU rules for salaries of Doctoral Network Researchers:

* Supergross monthly living allowance: 3726.40 Euro / month, which includes the 9.6% extra due to the 
country correction coefficient of 109.6% for The Netherlands for the entire period.
* Additional monthly mobility allowance of 600 Euro / month.
* Additional monthly family allowance of 660 Euro / month for researchers who have a family 
(regardless of whether the family will move with the researcher or not).
In addition, the EU provides funding for training and transfer of knowledge expenses to the institutes. 
Tax benefits (significant parts of salary and/or allowances paid tax-free) may be applicable in 
The Netherlands (depending on circumstances) for a successful candidate from abroad.

SCM offers 34 paid holidays per year and flexible working hours, as well as occasional remote work 
options. Employees are enrolled in the ABP pension fund.

The Hosts
About SCM
Software for Chemistry & Materials B.V., SCM, is an independent spin-off company of the 
Vrije Universiteit Amsterdam, The Netherlands employing approximately 25 highly-educated people. 
SCM develops, maintains, and markets the Amsterdam Modeling Suite, used by computational 
(quantum) chemists, physicists and materials scientists in academia and industry. It includes the 
Amsterdam Density Functional (ADF) molecular DFT program, the periodic structure DFT program 
BAND, the reactive molecular dynamics program ReaxFF, approximate DFT (DFTB) software, 
Machine-Learning Potentials and Classical Force Fields and the COSMO-RS module for 
thermodynamics of mixed liquids, as well as their respective graphical interfaces and python 
scripting environments and workflows.

SCM has its office space on the VU campus, at walking distance from the Amsterdam-Zuid train 
station. We also extensively collaborate with many academic groups and household-name industrial 
partners worldwide. The working atmosphere at SCM is that of an informal team of PhDs and PhD 
students doing intellectually challenging work. SCM is located in the same wing of the building and 
closely interacts with the well-known Theoretical Chemistry (TC) professors at the VU: Visscher, 
Gori-Giorgi, Bickelhaupt and Fonseca Guerra as well as emeritus professor Baerends. The TC group 
consists of about 30 people, including a very international mix of PhD students, postdocs, and guests. 
SCM is a science-focused company which has been around for over 25 years. It is financially solid, 
growing, and profitable. SCM is located in Amsterdam, the very lively, enjoyable and internationally 
oriented (with 178 different nationalities) capital of The Netherlands. Thanks to its high quality of 
living and dynamism, Amsterdam has been elected as best city for Millennials to live, 
4th most dynamic European city and best European tech city to work in, and it consistently ranks 
high in Mercers annual Quality of Living surveys (11th best in the world, in 2019).

We especially invite women to apply. EU mobility rules apply. In principle, applicants can have any 
nationality and any current residence (although immigration rules apply, favoring EU applicants). 
Candidates who have already been awarded a PhD degree are not eligible.
Those interested in this position are encouraged to contact project partners for further information:

SCM, Dr. S.J.A. van Gisbergen, CEO: 
Prof. L. Visscher: l dot visscher at vu dot nl
Job applications can only be sent by email to The application procedure will 
run until the position is filled. Review of applications is planned to start towards the end of May. Applications should contain

Data to support that you are an excellent young scientist
Letter explaining the detailed motivation for applying
List of publications
Clear and complete summary of your programming and method development experience 
(as opposed to using standard existing software).
References may be requested at a later stage.
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