Computational Chemistry Jobs at Shell | Computational Data Science Researcher
Looking for Computational Chemistry Jobs with a global energy leader? Shell Careers has announced an exciting opportunity for the position of Computational Data Science Researcher in Bengaluru. This role is ideal for professionals passionate about chemometrics, artificial intelligence, and advanced analytics. If you’re searching for Data Science Jobs that combine scientific research with digital innovation, this opportunity offers an excellent platform to contribute to cutting-edge energy solutions.
- Job Title: Computational Data Science Researcher
- Location: Bengaluru East, Karnataka
About the Company:
Shell Careers provides opportunities to work with one of the world’s leading energy companies, driving innovation across conventional and renewable energy sectors. Shell combines scientific research, engineering excellence, and digital technologies to develop sustainable energy solutions. Professionals pursuing Computational Chemistry Jobs can contribute to advanced research, digital transformation, and process optimization while collaborating with multidisciplinary teams that shape the future of the global energy industry.
Job Overview:
Shell is hiring a Computational Data Science Researcher for its Bengaluru office. Through Shell Careers, the selected candidate will develop advanced chemometric, statistical, and artificial intelligence models for chemical and process systems. These Data Science Jobs involve working with spectroscopy, chromatography, process data, machine learning, Bayesian modeling, and digital workflows to improve process monitoring, optimization, predictive maintenance, and research innovation. This is an excellent opportunity for professionals seeking impactful Computational Chemistry Jobs in industrial research.
Key Responsibilities:
- 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.
Educational Requirements:
- 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.
Skills Required:
- 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.
If you are looking for Computational Chemistry Jobs, this opportunity through Shell Careers offers an outstanding platform to work on advanced chemometrics, artificial intelligence, and industrial research. These Data Science Jobs allow professionals to solve complex scientific challenges while contributing to sustainable energy innovation. Qualified candidates are encouraged to apply and become part of a globally recognized organization driving the future of digital chemistry and advanced analytics.
