No openings at the time being / unless you bring your own funding

PhD: Quantum Machine Learning & Alchemy in Switzerland, Basel

Chemical compound space is huge and has hardly been explored. Yet it might well hold the key to contribute substantially to our understanding of chemistry as well as to practical solutions for many of modern society’s most pressing problems, including energy, water, planetary chemistry, or ageing and disease.

We develop, implement and apply the computational tools which enable us to investigate, explore, and navigate this space with physics based rigour and to unprecedented extent. For this, we rely on the principles of physical chemistry (as encoded in popular atomistic simulation codes which apply quantum mechanics, thermodynamics, and statistical mechanics to real materials), Machine Learning, and high-performance computing. We have ongoing collaborations with leading Machine Learning (incl. Google Accelerated Science) and quantum chemistry experts.

We have recently been awarded multiple research grants (ERC Consolidator/SNSF project/SNSF Big Data/National Center for Computational Design and Discovery of Novel Materials (MARVEL)/Swiss Nano Institute) and are now looking to hire ambitious, driven, skilled and talented individuals (aka nerds) who would like to join our efforts.
The goal is to develop, implement and apply machine learning methods which enable the design or discovery of new materials, molecules, or biomolecules using quantum mechanics (mostly DFT), Big Data, statistical mechanics, and computing.

Depending on applicant, positions can be arranged at the postdoctoral associate or PhD-student level.

Necessary skills and characteristics:
-Very strong interest in chemical compound space
-Quantum mechanics/quantum chemistry knowledge
-Some experience with first principles based atomistic simulation methods applied to molecules, solids or liquids (post-Hartree Fock electron correlation methods/density functional theory/semi-empirical methods) and/or stat mech methods (molecular dynamics, Monte Carlo)
-Programming and scripting skills
-linux user

PhD position: Master of Science in physical chemistry (materials or physics will be considered too) from an accredited institution

-Demonstrated writing skills

Desirable experience:
-Development of quantum or stat mech codes

-join our vibrant, interdisciplinary, and international research group in Basel
-collaborate with experimentalists and industrial partners
-experience a stimulating working environment: We are a member of the Institute of Physical Chemistry and the National Center for Computational Design and Discovery of Novel Materials (MARVEL), the Biozentrum (center for molecular life sciences) is across the street, and the Swiss Nano Science institute is in our building. We frequently interact with other local theory groups including the ones of Goedecker/Meuwly/Roth/Harbrecht/…
-fully funded with top salary
-Basel is a city university (oldest university in Switzerland) with international flair (bordering France and Germany) and a strong ex-pat community, due to Swiss Tropical Institute, Bank for International Affairs, big pharma companies, and arts community.
-Basel is very well connected with its own airport serving many European cities, and direct high-speed trains to Paris, Berlin, or Milano.

Visit for more details.

HOW? Send an e-mail with CV and names and e-mail addresses of 3 references  and and motivation letter to:

Anatole von Lilienfeld: anatole.vonlilienfeld{}

Master students
Students interested in carrying out an internship research project, or Bachelor, or Master thesis are always welcome to contact the head of the group.

Self-funded work and internships
Applicants are always invited to apply if they come with their own funding. To find funding one could go to this site if from abroad. If from Switzerland, one can seek funding from the Swiss National Science foundation. Qualified applicants, i.e. with a Master or PhD degree, who wish to apply for their own funding (doctoral or postdoctoral stipends and fellowships) should first contact the head of the group, preferably much ahead of time.




  • For postdoc position: PhD in the field of atomistic simulation from an accredited institution plus at least 2 papers from PhD, and 1 paper for every year since PhD.