Chemist - Cheminformatics

Battelle delivers when others can’t. We conduct research and development, manage national laboratories, design and manufacture products and deliver critical services for our clients—whether they are a multi-national corporation, a small start-up or a government agency.

We recognize and appreciate the value and contributions of individuals from a wide range of backgrounds and experiences and welcome all qualified individuals to apply.

We are currently seeking a Chemist – Cheminformatics
. This position is a full-time opportunity located in the Washington, DC Metro Area.

Battelle's Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Business Line is seeking a skilled and motivated Chemist – Cheminformatics to support work at a client facility. The selected candidate will apply expertise in cheminformatics, computational chemistry, and data science to analyze complex chemical datasets and deliver actionable results in support of critical government programs.

This role requires strong technical proficiency in cheminformatics workflows, experience with high-resolution mass spectrometry data, and the ability to work effectively in a dynamic, mission-driven environment.

• Evaluate, maintain, troubleshoot, and implement approved software updates to tools, workflows, and computational capabilities
• Conduct technical data reviews, analyze and interpret data, form conclusions, and produce technical correspondence, reports, and briefings
• Support administrative tasks that ensure smooth project operations and timely delivery
• Present findings and technical updates to internal teams, collaborators, and external partners

• Master's degree with 5+ years of relevant experience, or a PhD with 1+ years of relevant experience
• Experience applying cheminformatics tools and workflows for chemical structure management, compound annotation, and molecular property prediction
• Proficiency with chemical databases and repositories (e.g., Pub Chem, Chem Spider, EPA Comp Tox, NIST, Mass Bank, mz Cloud, GNPS) for compound identification and characterization
• Experience using molecular structure representations, including SMILES, InChI, and molecular fingerprints, for computational analyses
• Familiarity with open-source cheminformatics platforms such as RDKit, Open Babel, and CDK for chemical data processing and analysis
• Experience developing computational workflows to support non-targeted analysis (NTA), suspect screening analysis (SSA), and unknown chemical identification from high-resolution mass spectrometry (HRMS) datasets
• Knowledge of spectral library searching, in silico fragmentation prediction, formula generation, and confidence scoring approaches for compound identification
• Experience integrating mass spectrometry data with cheminformatics and machine learning approaches to improve chemical annotation and prioritization
• Proficiency in Python-based data science and cheminformatics workflows using packages such as RDKit, Pandas, Num Py, Sci Py, and Scikit-learn
• Experience automating chemical data processing pipelines and managing large analytical datasets in cloud or high-performance computing environments
• Familiarity with statistical, multivariate, and machine learning methods for pattern recognition, classification, and prediction of chemical behaviors
• Experience visualizing complex chemical and analytical data through dashboards, network analysis, and interactive reporting tools
• Must be a U.S. citizen with an active TS/SCI clearance with polygraph

Battelle is committed to fair and equitable compensation practices. The salary range for this role is $100,000 – $135,000 per year, in addition to our comprehensive benefits package. A candidate's salary is determined by various factors, including but not limited to education, relevant work experience, skills, and certifications. Salary ranges may vary based on geographic location and market conditions.

• Balance life through a compressed work schedule:
  Most of our team follows a flexible, compressed work schedule that allows for every other Friday off—giving you a dedicated day to…