Research Associate, Research Scientist, Data Scientist

Location: New York

The National Synchrotron Light Source II at Brookhaven National Laboratory seeks a highly motivated and innovative Postdoctoral Research Associate to join the Spectroscopy Program. The successful candidate will contribute to an advanced Laboratory Directed Research and Development (LDRD) project, “Machine Learning Steered EXAFS Fitting for Autonomous XAS Analysis,” aimed at revolutionizing real-time analysis of X-ray Absorption Spectroscopy (XAS) data.
** Position Description
** Working at the Inner Shell Spectroscopy (ISS) and Quick Absorption and Scattering (QAS) beamline, which provides intense hard X-rays for probing structure and reactivity across diverse materials, such as catalysts, quantum materials, energy storage systems, and superconductors, you will develop and deploy cutting-edge AI/ML algorithms for real-time Extended X-ray Absorption Fine Structure (EXAFS) analysis.

This project is central to advancing autonomous experimental capabilities at NSLS-II, enhancing the speed, accuracy, and impact of in-situ and operando XAS experiments.
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* Essential Duties and Responsibilities:

*** Develop and optimize AI/ML models (e.g., random forest, autoencoder, transformers, mixture-of-experts frameworks) for automated EXAFS data interpretation.
* Generate, curate, and augment training datasets using FEFF-based simulations and experimental data.
* Conduct beamline experiments to validate model predictions and integrate them into real-time analysis workflows as extension to current beamline data analysis routine.
* Collaborate closely with beamline scientists, computational researchers, chemist and multi-institutional users to implement ML-assisted XAS pipelines.
* Present findings at national and international conferences and publish in high-impact scientific journals.
* Communicate research progress, challenges, and achievements, and engage within and beyond the department to explore new potential collaborations.
** Required Knowledge, Skills, and Abilities:
*** Ph.D. in Physics, Materials Science, Chemistry, or a related field.
* Demonstrated strong background in machine learning, data analysis, and software development using python.
* Proven track record of peer-reviewed publications.
* Excellent communication skills and a collaborative, team-oriented mindset.
** Preferred Knowledge, Skills, and Abilities:
*** Hands-on experience performing FEFF calculations and data preprocessing for machine learning applications.
* Practical experience developing and training models using PyTorch, Tensor Flow or Scikit-learn.
* Experience working in high-performance computing environments, including data-intensive simulations or model training.
* Familiarity with in-situ and operando experimental design, particularly in synchrotron-based spectroscopy.
* Experience applying machine learning methods to scientific data analysis or materials characterization problems.
* Proven research record involving X-ray Absorption Spectroscopy or related structural characterization techniques, demonstrated through peer-reviewed publications.
** Other Information:
*** Appointment Term: 2 years.
* On-site at Brookhaven National Laboratory, Upton, NY.
* Candidates must have received a Ph.D. by the commencement of employment.
* BNL policy requires that after obtaining their PhD, eligible candidates for research associate appointments may not exceed a combined total of 5 years of relevant work experience as a post-doc and/or in an R&D position, excluding time associated with family planning, military service, illness or other life-changing events.

This position offers an exceptional opportunity to contribute to the future of autonomous materials characterization. The project’s outcomes will directly enhance the efficiency of XAS experiments at NSLS-II and pave the way for AI-integrated beamline operations, impacting a broad user community spanning energy materials, catalysis, and quantum research.

Brookhaven National Laboratory is committed to providing fair, equitable and competitive compensation. The full salary range for this position is $71,900.00 - $88,000.00 / year. Salary offers will be commensurate with the final candidate’s qualification,…