Eli Lilly and Company is hiring for the position of Advisor, Computational Chemistry at its Lilly Bengaluru site. The role focuses on computational chemistry, retrosynthesis AI/ML, quantum mechanical modeling, reaction prediction, and computational tools supporting synthetic molecule development.

Job Details

Position: Advisor, Computational Chemistry

The Computational Chemist will develop and apply computational models, AI/ML tools, and computer modeling approaches to support synthetic molecule drug substance and drug product development. The role involves collaboration with chemists, engineers, data scientists, and IT teams.

Key Responsibilities

• Lead retrosynthesis AI/ML and reaction-prediction efforts for synthetic molecule route design and development.
• Apply tools such as ASKCOS, Synthia, and Reaxys to translate computational outputs into route and risk decisions.
• Execute and integrate retrosynthesis AI/ML models and quantum mechanical (QM) models for synthetic molecules.
• Develop molecular-level mechanistic knowledge to support CM&C control strategy.
• Create and deploy data chemistry platforms and databases involving synthetic metrics.
• Apply QM concepts, reaction thermodynamics, transition state analysis, and product/impurity prediction.
• Assess synthetic routes for design and process risk before experimental work begins.
• Contribute to internal predictive computational tools.
• Identify gaps, evaluate new computational methods, and drive adoption within Product Research & Development.
• Work with chemists, chemical engineers, data scientists, and IT teams in a multidisciplinary environment.

Eligibility / Qualifications

Candidates should have:

• Ph.D. in Organic Chemistry or Chemistry.
• 1–3 years of research and development experience in industry or postdoctoral experience in computational chemistry applied to pharmaceutical molecules, materials, or chemical applications.
• Substantial computational modeling expertise demonstrated through publications and/or development of computational modeling tools.

Required Skills

• Computational modeling.
• Machine learning frameworks for chemical reaction mechanism prediction.
• Automated transition state prediction tools.
• Python.
• Standard cheminformatics and machine learning libraries.
• LLM and agentic tooling.
• Quantum mechanical frameworks, including DFT and transition state analysis.
• Machine learning interatomic potentials (MLIPs).
• Familiarity with computational chemistry software such as Gaussian, Schrodinger, and Psi4.
• Computational workflow automation.
• UNIX/Linux and HPC environments.
• Reaction thermodynamics.
• Product and impurity prediction.
• Strong communication, presentation, and documentation skills.
• Ability to collaborate across Chemistry, Engineering, Data Science, and IT teams.

Application Details

Application Link