Principal Chemist

Ecolab Inc. • Eagan, MN

16h

About The Position

The Principal Chemist on the RD&E AI Technologies team executes key elements of the RD&E AI strategy by developing and applying computational chemistry, molecular modeling, and data-driven methods to RD&E problems. This role partners with chemists, engineers, and digital/data teams to translate high-impact RD&E questions into fit-for-purpose models, workflows, and decision-support tools that accelerate innovation and improve operational efficiency. The role also contributes to building sustainable, AI-ready scientific data foundations and promotes responsible AI practices across RD&E.

Requirements

• MS Computational Chemistry or Chemistry and 3 years of related experience or PhD in Computational Chemistry or Chemistry (with computational focus).
• Hands-on experience applying computational methods to chemical/materials problems.
• Programming proficiency in Python.
• Experience with scientific computing workflows, version control, and reproducible analysis practices.
• Working knowledge of cheminformatics and molecular representations (e.g., fingerprints/descriptors, SMILES, graph-based representations) and familiarity with common chemistry toolkits (e.g., RDKit or equivalent).
• Ability to translate scientific questions into modellable problems and to communicate results, uncertainty, and tradeoffs clearly to diverse stakeholders.
• Demonstrated collaboration skills in cross-functional environments
• No immigration sponsorship available for this role

Nice To Haves

• Experience with quantum chemistry and/or molecular simulation software (commercial or open-source) and associated workflows (e.g., structure preparation, conformer generation, parameterization, job orchestration, post-processing).
• Experience developing ML models for chemical/property prediction (QSPR/QSAR) and familiarity with evaluation approaches for small/medium scientific datasets.
• Familiarity with GenAI/LLM applications in scientific contexts and an understanding of risks and controls.
• Exposure to cloud or enterprise analytics platforms (e.g., Azure, Databricks) and collaborating with data engineering partners on pipelines, access, and security/compliance.
• Demonstrated scientific communication (e.g., peer-reviewed publications, conference presentations, internal technical reports) and ability to produce clear technical documentation.

Responsibilities

• Execute on the RD&E AI playbook by delivering computational chemistry and AI-enabled capabilities that measurably accelerate RD&E innovation and operational efficiency.
• Develop, run, and interpret computational chemistry and molecular modeling approaches appropriate to the business question (e.g., quantum chemistry/DFT, molecular mechanics, MD, QSPR/QSAR, cheminformatics descriptors and featurization, surrogate modeling).
• Build data pipelines and reusable analysis to curate, clean, and structure chemical and experimental data to enable AI-ready datasets and reproducible modeling.
• Create and evaluate predictive and/or generative models for chemistry-relevant tasks (e.g., property prediction, similarity search, molecular representation learning).
• Document methods, datasets, assumptions, limitations, and results clearly to communicate with both technical and non-technical audiences.
• Support responsible AI by applying appropriate model evaluation, bias/error analysis (as relevant), traceability, and governance-aligned documentation.
• Contribute to RD&E AI readiness by sharing best practices and participating in workshops/demos that help scientists adopt AI tools effectively.

What This Job Offers

• Career Level: Principal
• Education Level: Ph.D. or professional degree
• Number of Employees: 5,001-10,000 employees