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Postdoctoral position on machine learning in quantum chemistry at the Computational Science Group (NIH?)

Job description

We are looking to recruit a postdoctoral researcher to work on the development of next generation molecular simulations and neural network potentials with the goal of substantially impacting simulations and molecular dynamics.  The position will involve having a key role in the development of OpenMM ( of which we are co-coordinators. 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 (

Tasks: You will contribute to the machine learning of quantum chemistry calculations using neural network potentials and enhance capabilities in terms of representing longer range physical terms, charges, etc. You will also work together with a team of other senior and junior (PhD) scientists.

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 tan 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,  Grant no.  PID2020-116564GB-I00/AEI//10.13039/501100011033

Official number reference: PID2020-116564GB-I00/AEI//10.13039/501100011033

Information on the minimum requirements

The candidate will have a profile in chemistry, computer science, or similar. We seek exceptional candidates with a passion for computing.

Very good communication skills in English.

A solid previous experience in the following:

● Required: molecular simulations and quantum chemistry

● Preferred: machine learning and PyTorch

● Good coding skills in Python, git, etc

● An excellent publication record is positively evaluated

Benefits of the opening: We offer a competitive salary, depending on  experience

Duration. This is a potentially long term position (up to 5 years).

Information on the application process: Please send an email to with subject "PD202201QC" with a CV and a cover letter together with the names of up to three contacts for references. We will contact you only if you are selected for the interview.

Start date: Until filled, immediate incorporation

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