This position is part of the National Institute of Standards and Technology (NIST) Professional Research Experience Program (PREP). NIST recognizes that its research staff may want to collaborate with researchers at academic institutions on specific projects of mutual interest and, therefore, requires those institutions to be recipients of a PREP award. The PREP program involves staff from a wide range of backgrounds conducting scientific research across various fields. Individuals in this position will perform technical work supporting the collaboration's scientific research.
Research Title:
Postdoctoral Researcher Applying Machine Learning Methodologies to Predict Spectra of PFAS
Compounds
The work will entail:
The Materials Measurement Laboratory of the National Institute of Standards and Technology is seeking
qualified persons (U.S. Citizens preferred) to apply modern methods in artificial intelligence (AI) and
machine learning (ML) to the problem of predicting infrared spectra and mass spectra for PFAS
compounds. The candidate should have a strong background in AI/ML with application to chemical
problems, have familiarity with infrared and mass spectra, and understand the relevant chemistry of PFAS
molecules. This position will involve working with a team of chemists, physicists, mathematicians, data
scientists and machine learning experts characterizing PFAS molecules used in the semiconductor
industry with the goal of discovering new molecules for the semiconductor etching process.
Candidates must be eligible to obtain a Department of Commerce background check for facility access.
Key responsibilities will include but are not limited to:
- Develop libraries of training data through mining of existing databases and simulation of infrared and mass spectra using quantum chemistry and related methodologies.
- Create AI/ML models for high-fidelity prediction of the infrared and mass spectra and validate their use in matching experimentally measured spectra.
- Collaborate with other computational and experimental researchers to meet project goals.
- Disseminate results through publications, talks, poster presentations, etc.
Qualifications
- Ph.D. in chemistry, physics, or a closely aligned field.
- Demonstrated experience in conducting quantum scattering calculations.
- Strong programming skills in languages such as Python or C/C++, experience using modern software frameworks for AI/ML, and experience in data analysis.
- Motivated, independent researcher with good organizational, communication and leadership skills.
- Solid track-record of scientific publication.
The university is an Equal Employment Opportunity employer that does not unlawfully discriminate in any of its programs or activities on the basis of race, color, religion, sex, national origin, age, disability, veteran status, sexual orientation, gender identity or expression, or on any other basis prohibited by applicable law.