Chemist, AI Safety & Computational Chemistry

Google; New York (NY); Hybrid; USD 174,000 - 252,000; Full time

Job summary

Google DeepMind seeks a Chemist SME for the CBRNE team in the Responsible Frontier AI Research group. You will evaluate and mitigate safety risks of frontier AI models in chemistry, driving rigor in chemical safety while enabling scientific discovery.

As a technical expert, you will guide synthesis planning, toxicology predictions, and model evaluations, balancing safety with ongoing research efforts across a global, interdisciplinary team.

Qualifications

• PhD in synthetic or computational chemistry is required.
• 2 years of post‑doctoral, industry, or defense experience with wet-lab bench work designing, executing, and troubleshooting multi-step syntheses.
• Proficiency in cheminformatics and Python (e.g., RDKit) to analyze reaction and bioactivity/toxicity datasets and apply ML/physics-based binding affinity prediction.
• Experience with computer-aided synthesis planning (CASP), retrosynthesis tools, and 3D structure‑based modeling (docking, pharmacophore).
• Experience applying AI to scientific problems and working with Scientific AIs/LLMs.

Responsibilities

• Design and execute computational chemical evaluations, including automated synthesis planning, predictive toxicology, and docking to test AI model capabilities.
• Review model outputs of synthetic chemistry evaluations and comment on metrics like accuracy and uplift.
• Provide mitigations to ensure chemical safety of models while minimizing impact on legitimate science.
• Update harm frameworks and threat models using evaluation data.
• Communicate results to chemists and executive stakeholders.

Skills

PhD in chemistry

Post-PhD/industry experience

ML for scientific problems

AI safety with Scientific AI/LLMs

Education

PhD in synthetic or computational chemistry

Tools

RDKit

CASP tooling

Retrosynthesis tools

Molecular docking

Pharmacophore modeling

3D structure-based modeling

LLM usage in chemistry

AI safety evaluation of models

Job description

Google DeepMind seeks a Chemist SME for the CBRNE team in the Responsible Frontier AI Research group. You will evaluate and mitigate safety risks of frontier AI models in chemistry, driving rigor in chemical safety while enabling scientific discovery.

As a technical expert, you will guide synthesis planning, toxicology predictions, and model evaluations, balancing safety with ongoing research efforts across a global, interdisciplinary team.