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PhD Position in Computer Science, Artificial Intelligence, Data Science – UvA, Netherlands

The Netherlands, University of Amsterdam (UvA)

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We are looking for a PhD candidate to investigate how to combine data from quantum chemical calculations, molecular simulations, and experimental catalysis to “inverse design” optimal catalyst materials for CO2 conversion, at University of Amsterdam, in the Netherlands

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General Info

Position: PhD Position
No. of Positions: 1
Research Field: ,
Deadline to Apply:
Joining Date: ASAP
Contract Period: -
Salary: According to Standard Norms

Faculty of Science
Van 't Hoff Institute for Molecular Sciences (HIMS)
University of Amsterdam (UvA)
Amsterdam The Netherlands

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Qualification Details

  • A recent Master's degree in Computer Science, Artificial Intelligence, Data Science, (Computational) Chemistry, (Molecular) Physics, or closely related field;
  • good programming skills preferably in Python, and proficiency with one or more deep learning frameworks;
  • strong analytical and technical skills;
  • willingness to work and collaborate in an open, inclusive, team-spirited manner in the laboratories of CompChem, AI4Science, AMLAB, and/or DSC;
  • willingness to perform a secondment in the catalyst engineering group and learn relevant aspects of heterogeneous catalysis, catalyst materials, experimental data acquisition;
  • fluency in oral and written English and good presentation skills.

Responsibilities/Job Description

You will carry out research in the areas of geometric deep learning, probabilistic programming, and molecular modeling, with applications in heterogeneous catalysis. Through this research you will develop new methods for discovering chemical structure-property relationships, learning features for chemical transformations, generating molecular structures, and meta-learning for sampling chemical space given sparse data.

In this project, you will:

  • be part of an exciting multidisciplinary community of people interested in developing and applying data-driven solutions for scientific discovery;
  • develop deep probabilistic methods to generate optimal molecular structures given desired properties and specifications;
  • use quantum chemistry calculations and molecular simulations of catalytic materials and chemical reactions for analysis and data generation;
  • become active in the research community and collaborate with other institutes and/or companies that are part of the project;
  • publish and present work regularly at international conferences, workshops, and journals;
  • assist in teaching activities and in supervising Bachelor and Master students.

How to Apply?

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Reference Number: -
(If any, use it in the necessary place)

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Documents Required

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About the Project/Department

Using CO2 as a feedstock for the industrial production of chemicals is an appealing approach to prevent greenhouse gas emissions. However, conversion of CO2 into useful chemicals and fuels requires efficient catalysts. Design of catalytic materials and processes is challenging due to the large number of design parameters. The aim of this project is to develop a deep probabilistic programming framework to train models from computational and experimental data and to infer optimal catalyst materials and process conditions, given a set of desired properties such as reaction rates, selectivity, stability, and so forth.

This position is on a collaborative project by computational chemist Dr. Bernd Ensing (HIMS/AI4Science Lab), machine learning experts Prof. dr Max Welling and Prof. dr Jan-Willem van de Meent (IvI, AMLAB), experimental chemist/chemical engineer Dr. Shiju Raveendran (HIMS, Catalysis Engineering), and the UvA Data Science Center.

The Van 't Hoff Institute for Molecular Sciences (HIMS) is one of eight institutes of the University of Amsterdam (UvA) Faculty of Science. HIMS performs internationally recognized chemistry and molecular research, curiosity driven as well as application driven. This is done in close cooperation with the chemical, flavor & food, medical and high-tech industries. Research is organized into four themes: Synthesis & Catalysis, Analytical Chemistry, Computational Chemistry and Molecular Photonics.

About the Employer: University of Amsterdam (UvA)

Note or Other details

For more information, see also the websites of the involved research groups:

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Contact details

Do you have questions about this vacancy? Or do you want to know more about our organisation? Please contact:

  • Dr. Bernd Ensing, Associate Professor Computational Chemistry; AI4Science Lab
  • T. + 31 (0)20 525 7538

Advertisement Details: PhD Position on Deep Learning and Molecular Modeling for Optimal Catalyst Materials

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