Pacific Northwest National Laboratory

Data Scientist, Computational Chemistry/Biophysics

Job description

Pacific Northwest National Laboratory (PNNL) is a world-class research institution powered by a highly educated, diverse workforce committed to the values of Integrity, Creativity, Collaboration, Impact, and Courage. Every year, scores of dynamic, driven people come to PNNL to work with renowned researchers on meaningful science, innovations and outcomes for the U.S. Department of Energy and other sponsors; here is your chance to be one of them!

At PNNL, you will find an exciting research environment and excellent benefits including health insurance, flexible work schedules and telework options. PNNL is located in eastern Washington State—the dry side of Washington known for its stellar outdoor recreation and affordable cost of living. The Lab’s campus is only a 45-minute flight (or 3 hour drive) from Seattle or Portland, and is serviced by the convenient PSC airport, connected to 8 major hubs.


The Computational Biology Group at the Pacific Northwest National Laboratory (PNNL) is seeking a data scientist with strong expertise in computational chemistry, structural biology, high throughput screening, protein/metabolite function prediction, Artificial Intelligence (AI)/Machine Learning (ML), and software development to join our team.


  • The data scientist will contribute to diverse fundamental science research programs studying DOE relevant systems for biofuels/bioproducts and human health problems such as cancer and infectious diseases as well as microbial communities and environmental microbiology. The candidate will be responsible for computational and data science tool development for fully autonomous design, work directly in interdisciplinary teams including chemists, bioinformaticians, computer scientists, data scientists and software developers. The position involves working with high-performance computing platforms, statistical analysis, and data integration methods that will be used to develop AI tools for high throughput molecule/protein design. The successful candidate must be able to collaborate, identify scientific problems and opportunities, and leverage concepts and tools including recent advances in deep learning, to develop data driven computational solutions. The incumbent will define and carry out the application of existing methodologies, as well as perform original research in the field of computational chemistry, biophysics and cheminformatics as needed. In addition to technical research, this position expects participation in publishing, project leadership, and business development.

  • The candidate will help in developing new capabilities for the study of protein and compound chemistry in conjunction with the computational infrastructure for cell/pathway/gene-level mechanistic studies by using advanced data science tools for rapid prioritization of chemical structures with pre-defined functional properties. The ideal candidate should have a strong applied mathematics, AI/ML, and programming skills with domain knowledge in computational chemistry, structural proteomics, metabolomics, and/or structural biology. The candidate should also have an interest in applying new approaches and knowledge to science problems associated with human health, bioenergy, biofuels design, and carbon cycling. The candidate should have effective communication skills with a demonstrated capability to perform multi-disciplinary, collaborative research.


Minimum Qualifications:

  • BS/BA with 2 years of experience

  • MS/MA with 0-2 years of experience

  • PhD with 0 years of experience

Preferred Qualifications:

  • Ph.D. in computational chemistry/biology, computer science, structural biology, medicinal chemistry, bioinformatics or a closely related field with some post-doctoral experience in the areas outlined above.

  • Solid foundation in computational chemistry/biology, physics-based modeling (Quantum/Molecular Mechanics and Molecular Dynamics) and computer science with AI/ML expertise for data integration to predict patterns/features that are useful for new experiment design.

  • Strong expertise in applying machine learning packages (unsupervised/supervised/reinforcement learning, active learning, neural networks, NLP and SVM).

  • Strong organizational skills with the ability collaborate with internal/external researchers.

  • Significant experience with professional software development practices such as code standards, code reviews, source control best practices, etc.

  • Develop software stack for automating a computational pipeline. Experience with Unix/Linux, HPC environments, and experience with a scripting and programming language (e.g. Python, R, C/C++ etc).

  • Expertise in the design, execution of algorithmic solutions for curation, analysis, mining, and modeling of chemical and biological data.

  • Experience with Deep Learning framework such as TensorFlow, Keras, or PyTorch, including parallelism, Boltzmann Machines, Auto Encoders and Transfer Learning.

  • Strong record of research accomplishment and publications/presentations

  • Strong communication skills and enthusiasm for working individually and in an interdisciplinary team environment.

Hazardous Working Conditions/Environment

Not Applicable

Additional Information

Not Applicable

Testing Designated Position

This is not a Testing Designated Position.

Commitment to Excellence, Diversity, Equity, Inclusion, and Equal Employment Opportunity

Our laboratory is committed to a diverse and inclusive work environment dedicated to solving critical challenges in fundamental sciences, national security, and energy resiliency. We are proud to be an Equal Employment Opportunity and Affirmative Action employer. In support of this commitment, we encourage people of all racial/ethnic identities, women, veterans, and individuals with disabilities to apply for employment.

Pacific Northwest National Laboratory considers all applicants for employment without regard to race, religion, color, sex (including pregnancy, sexual orientation, and gender identity), national origin, age, disability, genetic information (including family medical history), protected veteran status, and any other status or characteristic protected by federal, state, and/or local laws.

We are committed to providing reasonable accommodations for individuals with disabilities and disabled veterans in our job application procedures and in employment. If you need assistance or an accommodation due to a disability, contact us at .

Drug Free Workplace

PNNL is committed to a drug-free workplace supported by Workplace Substance Abuse Program (WSAP) and complies with federal laws prohibiting the possession and use of illegal drugs.

Mandatory Requirements

Battelle requires employees to have a COVID-19 vaccine as a condition of employment, subject to accommodation. Applicants are required to disclose their vaccination status following a conditional offer of employment and must attest to being fully vaccinated with a Center for Disease Control (CDC)-approved COVID-19 vaccination, or provide documentation of need for medical or religious exemption from the COVID-19 vaccination requirement.

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