Postdoctoral Research Associate - AI-driven Structure Analysis Biological Discoveries

Postdoctoral Research Associate for AI-driven Structure Analysis for Biological Discoveries

Advance the frontiers of structural biology by developing AI-driven methods for interpreting complex crystallographic data. This role will enable new discoveries in protein function, ligand binding, and dynamics through scalable computational analysis.

The ideal candidate would have a background and an interest in Computational Biology, Artificial Intelligence and Machine Learning.

Join a team of scientists at the leading macromolecular crystallography beamlines and at the computing center and contribute to science projects at the interface between AI method development and large-scale research facilities.

Essential duties and responsibilities:

• Develop workflows to improve models and maps to optimize likelihood for ligand placement
• Develop AI/ML methods for automated interpretation of crystallography data for optimal ligand placement.
• Build and curate training datasets linking electron density maps and structural models.
• Design and evaluate AI models for 3D structural data.
• Develop workflows for time-resolved crystallography data processing.
• Integrate molecular dynamics with AI/ML methods.
• Benchmark protein foundation model performance and integrate them with experimental analysis pipelines.
• Work collaboratively with domain scientists, beamline scientists, and computational scientists.
• Document methods and results.

Required knowledge, skills, and abilities:

• Ph.D. in computer science, computational biology, physics, or related field.
• Expertise in machine learning or AI.
• Experience with molecular dynamics simulations and computational workflows.
• Ability to work in teams.
• Demonstrated track record of publications in the field.

Preferred knowledge, skills, and abilities:

• Experience with structural biology, 3D ML and biology specific AI models.
• Experience with HPC and surrogate modeling.
• Familiarity with workflow orchestration tools.

Additional information:

• This position is a 2-year term, with the possibility of renewal contingent on performance and funding availability
• Brookhaven Laboratory is committed to providing fair, equitable and competitive compensation. The full salary range for this position is $71,900-$119,000 / year. You will be placed at the level and salary commensurate with your experience.
• Candidates must have completed all degree requirements by the commencement of employment
• BNL policy requires that after obtaining a 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

Brookhaven National Laboratory is committed to employee success and we believe that a comprehensive employee benefits program is an important and meaningful part of the compensation employees receive. Review more information at BNL | Benefits Program.