Advisor, Computational Chemistry
Core
Designing and applying computational models, AI/ML tools, and quantum mechanical simulations to optimize synthetic molecule route design, predict reaction mechanisms, and assess process risks for drug development.
Role type
Senior IC computational chemist (AI/ML & QM)
Builds
Predictive AI/ML models for retrosynthesis and reaction prediction, data chemistry platforms, and automated computational workflows.
Domain
Pharmaceutical R&D, computational chemistry, AI/ML for drug discovery
Deliverable
production ML models
Required skills
Retrosynthesis AI/ML, quantum mechanical modeling (QM), Python, cheminformatics/ML libraries, LLM and agentic tooling, DFT, transition state analysis, MLIPs, HPC environments, UNIX/Linux
Preferred skills
Experience with commercial software (ASKCOS, Synthia, Reaxys, Gaussian, Schrodinger, Psi4), publications in computational modeling, multidisciplinary team collaboration
Technologies
Python, ASKCOS, Synthia, Reaxys, Gaussian, Schrodinger, Psi4, DFT, MLIPs, HPC, UNIX/Linux
Responsibilities
Lead retrosynthesis AI/ML and reaction-prediction efforts for synthetic molecule route design; Integrate QM models and AI/ML tools for synthetic molecules; Develop molecular level mechanistic knowledge to support control strategy; Create and deploy data chemistry platforms and databases; Assess synthetic routes for design and process risk; Contribute to advancing internal predictive tools.
Seniority
Senior, hands-on IC
