Postdoctoral Research Associate, AI/ML for Chemical Reactions and Automation

Oak Ridge National Laboratory • Oak Ridge, TN

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About The Position

The Postdoctoral Research Associate will develop and apply artificial intelligence and machine learning methods to understand and guide chemical reactions. The research combines experimental spectroscopy data and molecular simulations to create predictive models, estimate prediction uncertainty, and select new experiments using Bayesian optimization and active learning. The associate will develop and demonstrate an automated workflow for data processing, model training, and experimental recommendations in collaboration with experimental and computational researchers. The position is in the Center for Molecular Biophysics (CMB), Biosciences Division (BSD) at Oak Ridge National Laboratory (ORNL).

The appointment may last up to 24 months, with the possibility of extension. Initial appointments and extensions depend on performance and funding availability. Applicants must have completed all Ph.D. requirements before starting and cannot have received their Ph.D. more than five years before applying. Employment requires a Real ID-compliant identification document and the ability to obtain and maintain the required federal or site-specific access credential, including a favorable background investigation or risk determination as applicable.

Applicants must submit three letters of reference. ORNL is a U.S. Department of Energy Office of Science national laboratory with more than 7,000 employees. It describes its mission as addressing national challenges through scientific breakthroughs and solutions for energy, environmental, and security challenges.

Requirements

• Ph.D. in chemical engineering, chemistry, computer science, applied mathematics, physics, or a related field; all degree requirements must be completed before the appointment starts.
• Applicants must not have received their Ph.D. more than five years before the application date.
• Experience applying Python, C, and/or C++ programming.
• Ability to work with experimental and computational researchers and communicate results clearly.
• Strong analytical and problem-solving skills, with the ability to work independently on complex research problems.
• Must be able to meet ORNL access credential requirements, including a favorable background investigation or applicable site-specific risk determination.
• Submit three letters of reference.

Nice To Haves

• Strong background applying machine learning and deep learning to chemistry, molecular properties, chemical reactions, spectroscopy, or related scientific problems.
• Experience with Bayesian optimization, active learning, and Gaussian process models, particularly for problems with limited experimental data.
• Experience building automated scientific workflows for data ingestion, model training, prediction, and tracking experimental results.
• Familiarity with molecular simulations, quantum chemistry, or reaction kinetics, and using computational results in machine learning.
• Experience using high-performance computing, parallel job submission scripts, and software repository tools.
• Excellent written and oral communication skills.
• Track record of publishing research in peer-reviewed scientific journals and presenting at scientific conferences.
• Self-motivated, able to work independently, and able to contribute creatively to collaborative teams across the laboratory.

Responsibilities

• Develop and apply deep learning multimodal AI/ML models that combine spectroscopy data, molecular structures, reaction conditions, and simulation results to understand chemical reactions and guide new experiments.
• Prepare and organize experimental and computational datasets, including data cleaning, spectral preprocessing, quality checks, and consistent recording of experimental conditions.
• Develop Bayesian optimization and active learning methods to recommend new experimental conditions.
• Develop and demonstrate an automation pipeline that processes new data, retrains models, and recommends experiments; work with the experimental team to connect the pipeline with laboratory software and instruments where feasible.
• Maintain reproducible code and workflows, communicate results to the project team, and contribute to publications, presentations, and project reports.

Benefits

• Medical and retirement plans
• Flexible work hours
• On-site fitness, banking, and cafeteria facilities
• Prescription drug plan
• Dental plan
• Vision plan
• 401(k) retirement plan
• Contributory pension plan
• Life insurance
• Disability benefits
• Vacation and holidays
• Parental leave
• Legal insurance with identity theft protection
• Employee assistance plan
• Flexible spending accounts
• Health savings accounts
• Wellness programs
• Educational assistance
• Relocation assistance
• Employee discounts

What This Job Offers

• Job Type: Full-time
• Career Level: Entry Level
• Education Level: Ph.D. or professional degree