Computational Chemistry and Data Analytics Academic Graduate Appointee

Note: This is a one-year Academic Graduate Appointee with the possibility of extension to a maximum of two years.

Were looking for an Academic Graduate Appointee to support interdisciplinary research in computational chemistry molecular design data wrangling machine learning and high-performance data analysis by applying established computational methods to defined scientific data-analysis assignments under guidance. The role will assist with developing and maintaining reliable reproducible workflows for managing and analyzing large-scale chemical molecular and biological datasets. Responsibilities include supporting the integration of simulation experimental and database data; generating molecular descriptors; contributing to automated ETL pipelines; and creating tools to identify meaningful patterns. The successful candidate will collaborate across computational experimental and engineering disciplines to support molecular dynamics small-molecule inhibitor discovery AI-enabled drug discovery and reproducible research methods. Assignments will provide opportunities to develop technical skills and professional experience under the guidance of experienced staff. This position is in the Biochemical and Biophysical Systems Group in the Biosciences and Biotechnology Division within the Physical and Life Sciences Directorate.

Depending on your assignment this position may offer a hybrid schedule blending in-person and virtual presence. You may have the flexibility to work from home one or more days per week.

You will

• Collaborate with computational chemists computational biologists experimental scientists computer scientists and engineers to support defined computational and data analytics assignments under guidance.
• Assist in implementing and maintaining data-wrangling workflows to collect ingest clean transform standardize and validate chemical molecular simulation and biological datasets using established methods.
• Contribute to the development and testing of ETL pipelines for high-volume scientific data including molecular structures simulation outputs and molecular descriptors.
• Assist with data from computational databases molecular dynamics simulations high-throughput experiments and external sources.
• Identify data-quality issues including missing duplicated inconsistent incomplete or anomalous data using established data-quality practices and escalate nonroutine issues to senior team members.
• Develop basic data visualizations and analysis toolsto identify chemical structural and biological trends while maintaining well-documented version-controlled and reproducible code for scientific data analysis.
• Present research progress and technical results to internal team members and as appropriate collaborators and other scientific audiences with guidance from senior staff while maintaining high-quality deliverables.
• Meet all respective deadlines.
• Perform other duties as assigned.

Qualifications :

• Ability to secure and maintain a U.S. Department of Energy Q-level security clearance which requires U.S. citizenship and a federal background investigation.
• Bachelors and/or masters degree in computational chemistry bioengineering biomedical engineering computational biology bioinformatics data science computer science or a related field.
• Coursework research internship or project experience usingLinux-based ETL workflows for data ingestion cleaning transformation standardization and validation of large-scale chemical molecular biological simulation or experimental datasets.
• Familiarity with  data-quality checks validation procedures and reproducible data-processing workflows particularly those involved with generating transforming and analyzing molecular descriptors chemical features or other scientific data representations.
• Foundational knowledge of one or more of the following: computational chemistry molecular modeling molecular dynamics molecular design or small-molecule discovery.
• Familiarity with or coursework/project experience inhigh-performance parallel or distributed data processing systems and practices including Slurm Apache Spark MPI OpenMP CUDA or multi-node computing.
• Ability to write clear maintainable and well-documented code with proficient verbal and written communication skills necessary to document analyses and present technical information.
• Ability to work collaboratively with computational chemists biologists experimental scientists engineers and other technical personnel on multiple projects prioritize competing demands and maintain high-quality standards for deliverables.

Qualifications We Desire

• Experience identifying and addressing data issues part of larger computational ETL workflows including missing values inconsistent schemas duplicate records incompatible formats and anomalous observations.
• Experience or coursework in website management development and optimization including relevant frameworks packages protocols and features.
• Experience generating transforming curating or analyzing molecular descriptors chemical structures simulation outputs or biological features through coursework research or projects.
• Familiarity with workflow automation batch processing version control and documentation for scientific computing environments.
• Working knowledge of computational chemistry molecular modeling molecular dynamics simulations molecular design or small-molecule discovery to collaborate with specialists in the field.

Pay Range

$6748 - $7718 Monthly 

Please note that the pay range information is a general guideline only. Many factors are taken into consideration when setting starting pay including education experience the external labor market and internal equity.

Additional Information :

#LI-Hybrid

Position Information

This is a one-year Academic Graduate Appointee open to those who have been awarded a degree at the time of the employment offer.

Why Lawrence Livermore National Laboratory

• Included in 2026 Best Places to Work by Glassdoor!
• Flexible Benefits Package
• 401(k)
• Relocation Assistance
• Education Reimbursement Program
• Flexible schedules (*depending on project needs)
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  This position requires a Department of Energy (DOE) Q-level clearance.  If you are selected we will initiate a Federal background investigation to determine if you meet eligibility requirements for access to classified information or matter. Also all L or Q cleared employees are subject to random drug testing.  Q-level clearance requires U.S. citizenship. 

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  Remote Work :

  No

  
  

  Employment Type :

  Full-time