Reaction Informatics Advisor: AI-Driven Chemistry

Initial Therapeutics, Inc.; South San Francisco (CA); On-site; USD 168,000 - 268,000; Full time

Job summary

Lilly is hiring a scientist to own the modeling and analysis layer of a quantitative map of Lilly's chemical reactivity landscape. You will integrate HTE data with QM descriptors to guide substrate, catalyst, and condition choices, partnering with chemists and lab teams in a highly collaborative setting.

The role emphasizes combining quantum chemistry, machine learning, and experimental data to improve predictive accuracy and guide experiments in a lab-adjacent, on-site environment in South San

Qualifications

• PhD or equivalent with strong modeling and analysis of reaction data.
• Experience applying quantum chemistry methods to organic reactivity is preferred.

Responsibilities

• Design and validate models predicting reaction outcomes using HTE and condition data.
• Develop QM descriptors and integrate them with structural representations.
• Automate QM workflows and ensure data quality for model training.
• Collaborate with chemists to translate modeling into actionable experiments.
• Present results with clear limitations to experimental and computational teams.

Skills

Python

RDKit

scikit-learn

Pandas

PyTorch

GNNs

Education

Ph.D. in Chemistry/related field

Tools

PyTorch

Jupyter

DFT software

Job description

Lilly is hiring a scientist to own the modeling and analysis layer of a quantitative map of Lilly's chemical reactivity landscape. You will integrate HTE data with QM descriptors to guide substrate, catalyst, and condition choices, partnering with chemists and lab teams in a highly collaborative setting.

The role emphasizes combining quantum chemistry, machine learning, and experimental data to improve predictive accuracy and guide experiments in a lab-adjacent, on-site environment in South San