The Computational Science Laboratory at Universitat Pompeu Fabra (http://www.upf.edu) and ICREA Research Professor Gianni De Fabritiis (https://es.linkedin.com/in/gdefabritiis) are inviting applications for a postdoctoral role centered on the intersection of foundation models and computational chemistry.

Explore our laboratory's initiatives at: http://www.compscience.org/
For insights into our research impact, visit: https://scholar.google.es/citations?hl=en&user=-_kX4kMAAAAJ

Objective

To advance the field of computational chemistry through the development and application of foundation models and agent-based models in chemistry, contributing to the forefront of drug discovery research.

What you will do

• Develop the framework machine learning for molecular simulations

• Use state-of-the-art deep neural architecture for molecular representation (e.g. TensorNet, TorchMD-NET) in PyTorch

• Build foundation models for chemistry using unsupervised learning approaches for zero-shot learning.

• Generate new datasets using GPUGRID.net to train models 

• Develop generative models that are dependent on structural information to propose new molecules

What you need

• The candidate will have a PhD in chemistry, physics, computer science or a similar discipline.

• Good knowledge of at least a machine learning framework, preferably PyTorch or Jax, and Python.

• Good understanding of software engineering and code performance, including good code practices

• Preferably knowledge of quantum chemistry (e.g. PSI4)

• We seek exceptional candidates with a passion for using computation and machine learning to solve real problems.

• The capability to think out of the box, the ambition to work on very innovative projects, and very good communication skills in English.

• Excellent publication record.

Location

Set within the heart of Barcelona, Spain, this role is based at the Barcelona Biomedical Research Park. This hub is a beacon of multidisciplinary research in Southern Europe, hosting over 1,300 scientists and boasting a picturesque Mediterranean backdrop.

Facilities

Postdoctoral scientists will have the opportunity to work with http://www.playmolecule.org, a state-of-the-art platform for computational drug discovery. Access to state-of-the-art computational resources and large amounts of simulation data 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 GPUGRID.net, a distributed computing project with 5000 GPUs. 

Salary

We provide a competitive salary compared to similar positions in the area ranging between 40,000 to 45,000 EUR annually, commensurate with the candidate's experience.

Term

This position is offered within a multi-year, long-term research project.

Start date

Anytime from now.

To apply

Please send an email to gianni.defabritiis@upf.edu with the subject “PD202311” 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.