Postdoctoral position on deep learning applied to molecular simulations at the Computational Science Laboratory

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University Pompeu Fabra

Date of publication of the job offer: Sept 22nd 2021

Job title

Postdoctoral position on deep learning applied to molecular simulations at the Computational Science Laboratory, University Pompeu Fabra, Barcelona

Job description

Prof. Gianni De Fabritiis, ICREA research professor (, is looking to recruit a postdoctoral scientist to work on next generation molecular simulations and neural network potentials with the goal of substantially improve molecular mechanics applications. This position involves having a key role in the development of OpenMM (
The candidate will contribute together with other PhDs fellows and international collaborators from academia and industry to the research lines of the Computational Science Laboratory (

Relevant publications: TorchMD: A deep learning framework for molecular simulations, S Doerr, M Majewski, A Pérez, A Krämer, C Clementi, F Noe, T Giorgino, ... Journal of chemical theory and computation 17 (4), 2355- 2363 Coarse graining molecular dynamics with graph neural networks BE Husic, NE Charron, D Lemm, J Wang, A Pérez, M Majewski, A Krämer, ...The Journal of Chemical Physics 153 (19), 194101

Depending on your skillset, you are expected to contribute to the machine learning of neural network representations for molecular potentials, improve speed in collaboration with OpenMM and Nvidia, enhance capabilities in terms of representing longer range physical terms, charges, etc.

Location: The laboratory is located in the Barcelona Biomedical Research Park (PRBB) which, with a privileged location on the shoreline of the Mediterranean sea, constitutes one of the most exciting interdisciplinary research centres in Southern Europe with more than 1000 scientists in the building alone. The PRBB is more than just a research institution, it is a unique creative space that connects science and diversity. By becoming a member of its research community, the candidate will have access to conferences, networking opportunities and training events.

Facilities: Access to state of the art computational resources and large amounts of simulation data, which will be crucial for the development and validation of novel computational protocols. The lab is equipped with a cluster with state-of-the-art GPUs and has exclusive access to, a distributed computing project with 5000 GPUs.

Project and Institution that finance the contract

This contract will be funded by the Spanish Ministry of Science and Innovation, and the Research State Agency
Official number reference: PID2020-116564GB-I00/AEI//10.13039/501100011033

Information on the minimum requirements

  • The candidate will have a profile in physics, computer science, mathematics or similar.
  • We seek exceptional candidates with a passion for computing.
  • Very good communication skills in English.
  • A solid previous experience in any of the following: molecular simulations, quantum chemistry or machine learning. Python proficiency and coding skills, knowledge of Pytorch, familiarity with Linux and the ability to work with versión control systems (e.g. git).
  • An excellent publication record during the PhD.

Benefits of the opening

  • Contract as (upf category TBD) according to regulations in force.
  • Estimated annual gross salary: 30-35k, depending on experience
  • Initially 1-year contract with the possibility of extension to up to 3-5 years in total
  • Timetable: TBD
  • Place of work: GRIB, Lab 494, PRBB
  • Laboratory: Computational Science (GRIB), Department of Experimental & Health Sciences, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB) c/Dr. Aiguader, 88, 08003 Barcelona.
  • Start date: 30/11/21 - expected starting date anytime by the end of 2021

Information on the application process

Please send an email to with subject “JOB PD2021DL” with a CV and a cover letter together with the names of up to three contacts for references. recommendations. We will contact you only if you are selected for a presentation.
Deadline to submit applications: 30/11/21


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