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

Brookhaven National Laboratory; New York (NY); On-site; USD 71,900 - 119,000; Full time

Job summary

Brookhaven National Laboratory’s NSLS-II seeks a Postdoctoral Research Associate to develop AI-driven methods for interpreting crystallographic data and optimize ligand placement. The role involves building training datasets, designing 3D AI models, and integrating time-resolved crystallography with molecular dynamics in a high-performance computing setting.

The candidate should have a PhD in a related field, experience in ML/AI, and a track record of publications.

Qualifications

• PhD 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.

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.

Skills

Machine learning/AI experience

Team collaboration

Publications track record

Education

PhD in computer science, computational biology, physics, or related field

Tools

Workflow orchestration tools

High-performance computing (HPC)

Surrogate modeling

Job description

## Postdoctoral Research Associate - AI-driven Structure Analysis for Biological DiscoveriesApplylocations: Upton, NYtime type: Full timeposted on: Posted 2 Days Agojob requisition id: JR102555Brookhaven National Laboratory’s National Synchrotron Light Source II (NSLS-II) seeks a Postdoctoral Research Associate for AI-driven Structure Analysis for Biological Discoveries for an on-site position in the Biological, Environmental and Planetary Science Division.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. Salary offers will be commensurate with the final candidate’s qualification, education and experience and considered with the internal peer group* 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** Brookhaven National Laboratory requires all non-badged personnel including visitors to produce a REAL-ID or REAL-ID compliant documentation to access Brookhaven National Laboratory – view more information at www.bnl.gov/real-id. This is due to nationwide identification requirements for federal site access as required by the federal REAL ID Act. **Those not in possession of a REAL ID-compliant document will not be permitted to access the site which includes access to the Laboratory for interviews**. As a U.S. Department of Energy laboratory, Brookhaven National Laboratory requires employees to obtain and maintain a DOE Uncleared Personal Identity Verification (UPIV) credential in accordance with Homeland Security Presidential Directive 12 (HSPD-12) requirements. The credentialing process is completed as part of onboarding and enables access to DOE facilities and information systems. As a condition of employment, the selected candidate must be able to obtain and maintain a UPIV credential. These requirements are established under DOE Order 206.2 Chg. 2, *Identity, Credential, and Access Management (ICAM-* Identity, Credential, and Access Management (ICAM)*)*, and DOE Order 473.1A- Physical Protection Program- Physical Protection Program.