PhD Position at the Computational Science Laboratory

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University Pompeu Fabra (UPF)


Universitat Pompeu Fabra (UPF) and Prof. Gianni De Fabritiis, ICREA research professor and head of the Computational Science Lab, are looking to recruit a young scientist for a PhD of the duration of approximately 3 to 4 years on the topic of machine learning and molecular simulations.

Job description

This project aims to develop machine learning models in physics and chemistry applied to structural biology, drug discovery and computational biology.

We expect the candidate to participate in the development of machine learning, GPUs and distributed computing. By working in this project, the researcher will have access to state of the art computational project like This project is expected to lead next generation codes that are transformative in the field and publishable in the highest impact scientific journals. There will be ample opportunities to present his/her work at international meetings and conferences and to collaborate with other research groups in USA and Europe.

Candidate Profile

The candidate will preferably have a profile in physics, mathematics, chemistry, computer science and engineering. We seek exceptional candidates with a passion for physics, programming and computing, the capability to think out of the box, the ambition to work in very innovative projects and very good communication skills in English. Prior experience in deep learning frameworks (pyTorch), Python, CUDA programming, C++ is highly desirable. This is a strongly computational position, so we encourage application of people that love algorithms, computing and programming.


The candidate will be able to use, one of the largest volunteer computing project worldwide with thousands of GPUs. The laboratory is very well equipped with access to a local GPU and CPU cluster, hundreds of TB of storage and experimental facilities. The molecular modelling will be using state of the art software environments in molecular modelling and simulations ( developed by the research group in collaboration with the spin-off company Acellera.


Barcelona, Spain, Barcelona Biomedical Research park. The laboratory is part of the Barcelona Biomedical Research Park 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.

Project and Institution that finance the contract

The work is supported by grant: AEI-BIO2017-82628-P (FEDER/UE) DE FABRITIIS from the Spanish Ministry of Economy (MINECO), FEDER and Agencia Estatal de Investigación sources.

Official reference number

AEI-BIO2017-82628-P (Aplicación de métodos de aprendizaje automático y de aumento de datos en el estudio de la conformación proteica y el reconocimiento molecular para el desarrollo de fármacos)

Benefits of the opening

The successful candidate will be offered an initial part-time contract, with an annual gross salary around 19.000 EUR, commensurable with experience, with the possibility for an extension.

Application process

Interested candidates should apply by completing the Google Form

Deadline to submit applications: 15.03.2019