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Job Details

Argonne National Laboratory

Postdoctoral Appointee – Cancer Drug Discovery Using Machine Learning and Exascale Computing



Full Time

On Site


Lemont, Illinois, United States

Argonne National Laboratory has an immediate opening for a postdoctoral researcher to work on novel data-driven models and workflows for pre-clinical cancer research that identifies potential small molecule inhibitors of tumor growth. This work will be carried out on our forthcoming exascale supercomputer, Aurora.

The successful candidate will work with an inter-disciplinary team of scientists to develop data-driven techniques using machine learning and deep learning for drug design and predictive models for drug response to help in the treatments of cancer patients. Argonne researchers have developed a scalable workflow for predictive design of small molecules and their activity for COVID-19, and a key goal of this project is to extend and build this workflow for cancer research. Some of the molecules as part of the COVID-19 research are now in various stages of optimization and development, which provides you with an opportunity to interact with a variety of experimental groups at the University of Chicago as well as across the country.

In this role you will:

  • Build novel AI-approaches leveraging chemical representations, large language models (for genomic and proteomic data) to suggest design of small molecules targeting various cancer related proteins/biomolecules.
  • Use data-driven models for drug design and tumor response prediction to optimize pre-clinical drug screening and drive precision medicine-based treatments for cancer patients.
  • Research and develop novel high-throughput workflows to effectively scale the drug-design model on supercomputers.
  • Collaborate with scientists in the Argonne Leadership Computing Facility as part of the Aurora Early Science Program to take computational drug screening to a scale only achievable on exascale supercomputers.
  • Work in a multi-disciplinary and collaborative environment consisting of computational scientists, experimental and computational biologists, computer scientists, applied mathematicians, and ML/DL experts.

Position Requirements

Required skills and qualifications:

  • Recent or soon-to-be completed Ph.D. + 0-3 years of experience in computational biology, computer science, biological science, electrical engineering, or related field
  • Understanding of basic biochemistry such as protein structure, function, and dynamics
  • Experience implementing and evaluating deep learning models in Python, using deep learning frameworks such as Pytorch and/or Tensorflow (Keras)
  • Experience running applications in a high-performance computing (HPC) environment
  • Solid understanding of python machine learning modules
  • Experience implementing complex workflows
  • Ability to communicate scientific and technological advances through publications and presentations, and ability to contribute to the development of research proposals
  • Ability to model Argonne’s Core Values: Impact, Safety, Respect, Integrity, and Teamwork

Preferred skills and qualifications:

  • Experience with deep generative models and/or graph-based models
  • Experience with small molecule docking and protein receptor molecular dynamic simulations
  • Experience applying structure-activity relationship methodologies

Job Family

Postdoctoral Family

Job Profile

Postdoctoral Appointee

Worker Type

Long-Term (Fixed Term)

Time Type

Full time

As an equal employment opportunity and affirmative action employer, and in accordance with our core values of impact, safety, respect, integrity and teamwork, Argonne National Laboratory is committed to a diverse and inclusive workplace that fosters collaborative scientific discovery and innovation. In support of this commitment, Argonne encourages minorities, women, veterans and individuals with disabilities to apply for employment. Argonne considers all qualified applicants for employment without regard to age, ancestry, citizenship status, color, disability, gender, gender identity, gender expression, genetic information, marital status, national origin, pregnancy, race, religion, sexual orientation, veteran status or any other characteristic protected by law.

Argonne employees, and certain guest researchers and contractors, are subject to particular restrictions related to participation in Foreign Government Sponsored or Affiliated Activities, as defined and detailed in United States Department of Energy Order 486.1A. You will be asked to disclose any such participation in the application phase for review by Argonne's Legal Department.

All Argonne offers of employment are contingent upon a background check that includes an assessment of criminal conviction history conducted on an individualized and case-by-case basis. Please be advised that Argonne positions require upon hire (or may require in the future) for the individual be to obtain a government access authorization that involves additional background check requirements. Failure to obtain or maintain such government access authorization could result in the withdrawal of a job offer or future termination of employment.

Please note that all Argonne employees are required to be vaccinated against COVID-19. All successful applicants will be required to provide their COVID-19 vaccination verification as a condition of employment, subject to limited legally recognized exemptions to COVID-19 vaccination.