Computational Data Science Researcher

, India Job Family Group: Research and Development Worker Type: Regular Posting Start Date: July 6, 2026 Business Unit: Projects and Technology Experience Level: Experienced Professionals Job Description: What’s the role

The Chemometrics & Digital Chemistry team develops and deploys advanced statistical and computational approaches to convert complex chemical and process data into actionable insights. Leveraging multivariate and Bayesian methods, chemometrics, and physics- and chemistry-informed AI, all integrated with first-principles understanding, the team enables operational excellence and drives innovation across Integrated Gas (LNG and GTL), Downstream, and Renewables & Energy Solutions (LCG, LCF, and CO₂ abatement).

The Computational Chemometrician is an individual technical contributor and subject-matter expert who applies advanced analytics and modeling techniques to extract value from high-dimensional datasets, including chemical, physical, and process data. Operating at the interface of mathematics, statistics, engineering, chemistry and digital technologies, the role supports improved understanding, optimization, and control of complex industrial and energy systems.

In this role, you will develop and implement chemometric, statistical, and machine learning models, including physics- and chemistry-informed AI solutions, embedded within scalable digital workflows. These solutions enable process understanding, monitoring, and optimization, as well as quality control, predictive maintenance, and R&D innovation. You will work with diverse data sources, such as sensor data, engineering signals, spectroscopy, and chromatography, and translate analytical outputs into clear, actionable insights for scientists, engineers, and business stakeholders.

What you’ll be doing

Design, develop, and implement advanced chemometric and hybrid modeling frameworks for chemical and process systems, including statistical latent-variable-based methods, Bayesian statistical learning, physics- and chemically-informed machine learning approaches, spectral and chromatographic modeling, and uncertainty quantification. Define and guide methodological strategy by selecting appropriate modeling approaches, ranging from classical chemometrics and statistics to modern AI and mechanistic models, ensuring an optimal balance between interpretability, robustness, and predictive performance in complex chemical environments. Collaborate closely with chemists, process engineers, and domain experts to translate physicochemical behavior, operating regimes, and sources of variability into structured analytical problems and computational solutions. Develop robust, scalable, and deployable models capable of handling noisy, sparse, and biased datasets, ensuring stability and reliability across varying operating conditions and enabling application in real-time or near-real-time environments. Ensure model credibility through rigorous validation against experimental, simulated, and operational data, maintaining consistency with chemical and physical scientific principles, incorporating constraints, quantifying uncertainty, and preserving interpretability. Apply chemometric and statistical methods to enhance process understanding by identifying drivers of variability, detecting anomalies, performing root-cause analysis, and supporting process monitoring, control, optimization, and scale-up activities. Drive innovation in AI-enabled data analysis by exploring and applying advanced techniques such as deep learning for spectroscopy, manifold learning, probabilistic modeling, and physics-informed or chemistry-constraint-guided machine learning tailored to chemical systems. Contribute to scientific leadership and organizational knowledge by publishing research, developing intellectual property, and supporting internal knowledge-sharing initiatives to strengthen capabilities in digital chemistry and advanced analytics.

What you bring

PhD in Applied Statistics, Data Science, Chemometrics, Mathematics, and/or Engineering, with experience in large-scale parameterization and process data modeling and optimization. Preference for candidates with strong AI expertise and hands-on experience in advanced areas such as reinforcement learning, GANs, meta-learning, active learning, and generative AI, applied to industrial process modeling and optimization. Proven experience in deterministic and stochastic optimization. Experience in analytical chemistry techniques in chromatography and spectroscopy, with strong expertise in applying chemometric and multivariate statistical methods to analytical chemical data for modelling, prediction and energy system monitoring purposes. Knowledge of design of experiments, general linear modeling, multivariate analysis, statistical modeling, and/or time series analysis is advantageous. Demonstrated strong problem-solving skills, with the ability to work both independently and collaboratively within a team environment. Excellent communication skills, with a proven ability to clearly convey complex technical concepts to diverse audiences. Significant experience and a strong track record of delivering strategic business impact through R&D and consultancy projects. Comfortable operating in multidisciplinary environments, spanning from early-stage research through to deployment and implementation. Familiarity with scientific computing environments, and experience with cloud-based platforms and workflows, is considered an advantage. Demonstrated track record of publications in chemometrics, applied statistics, and AI methods applied to process data modeling and optimization.

What we offer

You bring your skills and experience to Shell and in return you work with talented, committed people on one of the most important challenges facing our planet. You’ll have the opportunity to develop the skills you need to grow in an environment where we value honesty, integrity, and respect for one another. You’ll be able to balance your priorities as you become the best version of yourself. Progress as a person as we work on the energy transition together. Continuously grow the transferable skills you need to get ahead. Work at the forefront of technology, trends, and practices. Collaborate with experienced colleagues with unique expertise. Achieve your balance in a values-led culture that encourages you to be the best version of yourself. Join an organisation working to become one of the most diverse and inclusive in the world. We strongly encourage applicants of all genders, ages, ethnicities, cultures, abilities, sexual orientation, and life experiences to apply. Grow as you progress through diverse career opportunities in national and international teams. Gain access to a wide range of training and development programmes.

After you submit your application, you will receive an email providing a link to an online assessment that is a mandatory part of the process. The email will come from HireVue - please check your spam/junk mailbox if you do not see the email. Once completed, your application will be reviewed to determine next steps. Thank you for your interest in Shell. 

An Inclusive & Progressive Place to Work  To power progress together, we need to attract and develop the brightest minds and make sure every voice is heard. Here are just some of the ways we’re nurturing an inclusive environment – one where you can express your ideas, extend your skills, and reach your potential. We’re creating a space where people with disabilities can excel through transparent recruitment process, workplace adjustments and ongoing support in their roles. Feel free to let us know about your circumstances when you apply, and we’ll take it from there. We’re closing the gender gap – whether that’s through action on equal pay or by enabling more women to reach senior roles in engineering and technology. We’re striving to be a pioneer of an inclusive and diverse workplace, promoting equality for employees regardless of sexual orientation or gender identity.

Shell in India Shell is a diversified energy company in India with 13,000 employees, and presence in Integrated Gas, Downstream, Power, Renewable and Upstream. Additionally, we have deep capabilities in R&D, digitalisation, and business operations.

Our global strategy, Powering Progress, is designed to generate value for our shareholders, customers, and the wider society, and focuses on creating more value with less emissions. The strategy supports our purpose of providing more and cleaner energy solutions, with the aim of profitably transforming Shell into a net-zero emissions energy business by 2050. As India moves towards its target of net-zero emissions by 2070, Shell India aims to play a leading role in securing vital energy for today, while investing in, and helping to build, the energy system of the future through strategic investments in the country.

Our Lubricants business serves over 50,000 consumers through a strong network of over 200 distributors, and operates an end-to-end value chain that spans conceptualization, development, and production at a world-class blending plant at Taloja. Through our 350-plus retail stations, we offer an integrated mobility experience including fuels, cafes, and convenience stores, with a prominent network of EV recharging facilities.

Shell owns and operates a LNG re-gasification terminal at Hazira, Surat, with a capacity of 5 MTPA and a LNG truck-loading unit that plays a crucial role in helping meet India’s growing demand for gas across sectors. In 2022, Shell acquired Sprng Energy in a $1.55 billion deal to build an integrated energy transition business in the country. Sprng is a leading renewable energy company in India which develops and manages solar, wind, and hybrid power generation facilities and infrastructure.

Our three capability centres across Bangalore and Chennai serve as a technology and innovation powerhouse for Shell globally, working as a delivery engine for core technical, digital, and finance processes: pioneering digital innovation and cutting-edge technologies across the energy sector. We also have strong academic partnerships and collaborations with leading universities and technology institutes to accelerate decarbonization efforts within the energy sector.

We are committed to positively contributing to the communities in which we operate through programmes on STEM Education, Skilling, and Livelihood across India. We nurture and invest in startups developing initiatives focused on accelerating energy innovation through programs such as Shell E4 and Shell Eco-marathon. We also have strategic investments in new energy companies such as Husk Power, d.light, Orb Energy, and Cleantech Solar.

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