Quantum Chemistry Data Engineer (M/F)
Qubit Pharmaceuticals is looking for a Quantum Chemistry Data Engineer to contribute to the development and maintenance of our proprietary Quantum Chemistry database - one of the key milestones on the way to fully automated drug discovery.
As part of this job, you will regularly interact with Machine Learning experts in order to tailor the database to their needs and improve the quality of the models.
The perfect fit for this job
At Qubit Pharmaceuticals, we are looking for a curious and autonomous Quantum Chemistry Data Engineer with good analytical skills. An engineer who respects the idea of collaborating and succeeding together with team members in a multidisciplinary environment.
Your role
Prepare, submit and analyze quantum chemistry simulations in order to enrich the database. You will have access to cutting-edge hardware (>1000 CPUs, >100 GPUs).
Develop and maintain our in-house Python package QCDatasets, which facilitates management of the quantum chemistry data. Follow and apply best practices of collaborative software development on a regular basis.
Participate in the key discussions regarding the evolution of the database and related computational protocols.
Train, test and deploy Machine Learning models in production.
Your Qualifications
Master’s degree or PhD in Chemistry/Physics/Mathematics, ideally with computational specialisation
Good understanding of quantum chemistry methods and their advantages/drawbacks (wave functions, DFT, tight-binding)
Hands-on experience in running and analyzing high-throughput calculations using one or several of the following quantum chemistry packages:
Psi4, ORCA, PySCF, DFTB+, xTB, GaussianProgramming experience (min 2 years): Python and Bash
Knowledge of version control (Git)
Good communication skills in English
Good to know
Molecular dynamics (ASE, Tinker, OpenMM, AMBER, Gromacs)
Cheminformatics (Rdkit)
Data structures and formats
Machine Learning (neural networks, kernel methods, random forests)
CI/CD (GitHub Actions, Gitlab CI)
Containerization technologies (Docker, Singularity)
Build systems (Make, CMake, Autotools)
Low-level programming (C/C++, Fortran)
The proposal benefits & perks
Duration: Full time – Permanent
Starting date: Starting from September 2024
Salary according to profile
Health insurance and provident fund 100% covered
Lunch vouchers worth €9 covered at 50%.
Possibility of remote work for 2 days per week.
Location: Paris 14th arrondissement
- Département
- HPQC
- Locations
- Paris Cochin
- Remote status
- Hybrid Remote
Perks and benefits
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Health insurance
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Retirement plan
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Hybrid work
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Meal vouchers
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Regular team socials
Workplace and culture
We're a diverse mix of expertise, experience and perspectives, united around the passion to make a positive impact in drug design and discovery using the best computational technology.
We’re proud of our inclusive culture where individuals are encouraged to collaborate, lead and grow.
Our Values:
We live and work by our values:
- We care genuinely
- We encourage diversity
- We value scientific excellence
- We foster resilience
- We succeed together
Paris Cochin
About Qubit Pharmaceuticals
Lifesaving treatments, one atom at a time.
Anything is Druggable - with Quantum Accuracy.
We are a physics driven drug discovery company. Using advanced simulation software and AI-enhanced medicinal chemistry, we develop novel drug candidates and innovative mode of action against challenging targets.
We design our drug candidates atom by atom to optimize their efficiency and their specificity with a favorable safety profile at unprecedented speed.
Quantum Chemistry Data Engineer (M/F)
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