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Postdoctoral Scholar in DFT/Machine Learning for Molecular Target Selection

Job ID: 31761
Location: Main Campus
Updated May 03, 2024

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We would like to take this opportunity to acknowledge the traditional territories of the people of the Treaty 7 region in Southern Alberta.
The City of Calgary is also home to Métis Nation of Alberta, Districts 5 and 6.


Area: DFT/Machine Learning for Molecular Target Selection
Duration: 16 months
Start date: ASAP
Annual Stipend: 55,000$CAD per annum, including University of Calgary Plan C health benefits

The Department of Chemistry in the Faculty of Science at the University of Calgary is accepting applications for a Postdoctoral Scholar in Machine Learning for Molecular Target Selection

Job Description:

Many areas of current chemical research require the synthesis of bespoke molecules to achieve a particular goal. Whether that goal involves catalysis, medicinal chemistry, or renewable energy research, synthesizing and testing new molecules is an expensive endeavor. In collaboration with several other laboratories on campus, the Van Humbeck group is aiming to use the modern tools of computational chemistry and machine learning to help prioritize targets for synthesis and testing. We are seeking a Postdoctoral scholar who can perform DFT calculations and integrate the results into machine learning workflows to help support several ongoing collaborations across fields of chemistry. 


Applicants must hold (or will be receiving shortly) a PhD in Chemistry. The critical skills necessary for success in this position include: (i) expertise in running DFT calculations, as shown by peer-reviewed publications; (ii) experience building machine learning workflows in PyTorch, as shown by publications or found in GitHub repositories; (iii) experience working in collaborative teams featuring both experimental and computational chemists.

Application Details:

Qualified applicants are encouraged to send their CV to Prof. Jeff Van Humbeck ([email protected]). The position will remain open until filled.

The terms and conditions of employment are covered under the UCalgary and PDAC Collective Agreement. To find out more about postdoctoral scholar program at the University of Calgary visit our Postdocs website.  

To learn more about postdoctoral scholar opportunities at the University of Calgary, view our Postdoc Careers website.

About the University of Calgary

UCalgary is Canada’s entrepreneurial university, located in Canada’s most enterprising city. It is a top research university and one of the highest-ranked universities of its age. Founded in 1966, its 36,000 students experience an innovative learning environment, made rich by research, hands-on experiences and entrepreneurial thinking. It is Canada’s leader in the creation of start-ups. Start something today at the University of Calgary. For more information, visit

About Calgary, Alberta

Calgary is one of the world's cleanest cities and has been named one of the world's most livable cities for years. Calgary is a city of leaders – in business, community, philanthropy and volunteerism. Calgarians benefit from the strongest economy in the nation and enjoy more days of sunshine per year than any other major Canadian city. Calgary is less than an hour’s drive from the Rocky Mountains and boasts the most extensive urban pathway and bikeway network in North America.

The University of Calgary has launched an institution-wide Indigenous Strategy committing to creating a rich, vibrant, and culturally competent campus that welcomes and supports Indigenous Peoples, encourages Indigenous community partnerships, is inclusive of Indigenous perspectives in all that we do.

As an equitable and inclusive employer, the University of Calgary recognizes that a diverse staff/faculty benefits and enriches the work, learning and research experiences of the entire campus and greater community. We are committed to removing barriers that have been historically encountered by some people in our society. We strive to recruit individuals who will further enhance our diversity and will support their academic and professional success while they are here. In particular, we encourage members of the designated groups (women, Indigenous peoples, persons with disabilities, members of visible/racialized minorities, and diverse sexual orientation and gender identities) to apply. To ensure a fair and equitable assessment, we offer accommodation at any stage during the recruitment process to applicants with disabilities. Questions regarding [diversity] EDI at UCalgary can be sent to the Office of Equity, Diversity and Inclusion ([email protected]) and requests for accommodations can be sent to Human Resources ([email protected]).