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. Minimum Qualifications. 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., RD - Kit 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. Preferred Qualifications. 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 Gen. AI/ 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. Annual or Hourly Compensation Range. The pay range for this position is $85,900.00 - $128,900.00. Many factors are taken into consideration when determining compensation, such as experience, education, training, geography, etc. We comply with all minimum wage and overtime laws. Benefits Ecolab strives to provide comprehensive and market-competitive benefits to meet the needs of our associates and their families. Click here to see our benefits. If you are viewing this posting on a site other than our Ecolab Career website, view our benefits at jobs.ecolab.com/working-here. Potential Customer Requirements Notice. To meet customer requirements and comply with local or state regulations, applicants for certain customer-facing roles may need to:- Undergo additional background screens and/or drug/alcohol testing for customer credentialing.- Be fully vaccinated for COVID-19, including a booster if eligible, unless a religious or medical accommodation is requested by the applicant and approved by Ecolab. Americans with Disabilities Act (ADA) Ecolab will provide reasonable accommodation (such as a qualified sign language interpreter or other personal assistance) with our application process upon request as required to comply with applicable laws. If you have a disability and require accommodation assistance in this application process, please visit the Recruiting Support link in the footer of each page of our career website. Our Commitment to a Culture of Inclusion & Belonging