Computational Chemometrics Researcher

Responsibilities

• Design, develop, and implement advanced chemometric and hybrid modeling frameworks for chemical and process systems.
• Apply physics- and chemistry-informed machine learning approaches, including Bayesian statistical learning and latent-variable-based methods.
• Collaborate with chemists and process engineers to translate physicochemical behavior into structured computational solutions.
• Develop scalable, deployable models capable of handling noisy, sparse, and biased datasets for real-time environments.
• Ensure model credibility through rigorous validation against experimental and operational data, incorporating uncertainty quantification.
• Drive innovation in AI-enabled data analysis by exploring deep learning for spectroscopy and manifold learning.
• Contribute to scientific leadership through research publications and the development of intellectual property.

Requirements

• PhD in Applied Statistics, Data Science, Chemometrics, Mathematics, or Engineering.
• Experience in large-scale parameterization and process data modeling.
• Expertise in AI, specifically in areas such as Reinforcement Learning, GANs, and Generative AI.
• Proven experience in both deterministic and stochastic optimization.
• Knowledge of analytical chemistry techniques, specifically chromatography and spectroscopy.
• Proficiency in multivariate statistical methods and chemometric modeling.
• Strong problem-solving skills and the ability to communicate complex technical concepts to diverse stakeholders.

Preferred Qualifications

• Experience with meta-learning, active learning, and probabilistic modeling applied to industrial processes.
• Knowledge of design of experiments (DoE), general linear modeling, and time series analysis.
• Familiarity with scientific computing environments and cloud-based platforms/workflows.
• A track record of publications in chemometrics or applied AI methods.

Benefits

• Opportunity to work on global energy transition challenges.
• Access to continuous training and professional development programs.
• Collaborative environment with experienced subject-matter experts.
• A values-led culture that emphasizes diversity, equity, and inclusion.

About the Company

Shell is a global group of energy and petrochemical companies employing 96,000 people across more than 70 countries. Our strategy, Powering Progress, focuses on providing cleaner energy solutions and transforming into a net-zero emissions energy business by 2050.