Head of Molecular AI & Federated Learning

Eli Lilly and Company; Boston (MA); On-site; USD 177,000 - 282,000; Full time

Benefits offered by this job

Annual bonus

401(k) program

Job summary

Eli Lilly and Company is seeking a Director of Molecular AI & Federated Learning to define the technical vision for privacy‑preserving federated learning and generative small‑molecule design within TuneLab. You will bridge medicinal chemistry, ADMET prediction, and advanced ML to accelerate lead optimization across a federated network.

The role emphasizes research leadership, methodological rigor, and mentorship rather than direct people management, with collaboration across internal teams and

Qualifications

• PhD in a relevant field with strong post‑PhD record in ML for drug discovery (or equivalent).
• 5+ years applying machine learning in biopharma or equivalent leadership impact.

Responsibilities

• Set the technical direction for federated learning and molecular AI across TuneLab.
• Mentor data scientists and engineers; guide experimental design and code reviews.
• Develop federated foundation models and multi‑task learning architectures.
• Advance semi‑supervised and self‑supervised methods under federated constraints.
• Design and optimize scalable federated training and inference pipelines.
• Lead cross‑disciplinary collaboration with internal teams and external partners.
• Develop predictive models for ADMET properties and generative chemistry outcomes.
• Drive validation protocols and performance metrics across tasks and clients.

Skills

Federated learning

Molecular design

Multi-task learning

ADMET prediction

Deep learning

Leadership

Education

PhD in Computer Science, Computational Chemistry, Cheminformatics, ML

Tools

RDKit

DeepChem

PyTorch

Transformer models

Job description

Eli Lilly and Company is seeking a Director of Molecular AI & Federated Learning to define the technical vision for privacy‑preserving federated learning and generative small‑molecule design within TuneLab. You will bridge medicinal chemistry, ADMET prediction, and advanced ML to accelerate lead optimization across a federated network.

The role emphasizes research leadership, methodological rigor, and mentorship rather than direct people management, with collaboration across internal teams and