Director, Molecular AI & Federated Learning Strategy

Information Technology Senior Management Forum; Indianapolis (IN); On-site; USD 177,000 - 282,000; Full time

Job summary

Lilly seeks a Director, Molecular AI & Federated Learning to lead federated ML for small-molecule design within TuneLab. The role requires chemoinformatics depth, ADMET expertise, and strong leadership in a cross-disciplinary setting.

You will drive vision, mentor scientists, and shape research strategy across internal teams and biotech partners. This is a high-impact senior technical leadership position based in Indianapolis, with global collaboration and travel as needed.

Qualifications

• PhD in Computer Science, Computational Chemistry, Cheminformatics, Machine Learning, or related field.
• 5+ years post-PhD experience applying ML to drug discovery in biopharma or equivalent leadership impact.
• Hands-on with federated learning and privacy-preserving ML; strong chemoinformatics background.

Responsibilities

• Set the technical direction for federated learning and molecular AI across TuneLab.
• Mentor data scientists and engineers; review methods and code; raise scientific standards.
• Architect novel federated architectures (Transformer, GNN) for large-scale pre-training.
• Advance semi-supervised and self-supervised methods tailored to federated learning.
• Develop robust, communication-efficient aggregation strategies across clients.
• Profile, optimize, and simulate federated training and inference at scale.
• Lead multi-task models leveraging shared representations across endpoints.
• Design algorithms for heterogeneous data and personalized models.
• Create validation frameworks with per-task metrics and fairness assessments.
• Build multi-task molecular models for ADMET endpoints and properties.

Skills

Federated learning

Molecular design

Transformer models

Graph neural networks

Multi-task learning

ADMET optimization

Privacy-preserving ML

Leadership mentorship

Education

PhD in relevant field

Tools

RDKit

DeepChem

PyTorch

Job description

Lilly seeks a Director, Molecular AI & Federated Learning to lead federated ML for small-molecule design within TuneLab. The role requires chemoinformatics depth, ADMET expertise, and strong leadership in a cross-disciplinary setting.

You will drive vision, mentor scientists, and shape research strategy across internal teams and biotech partners. This is a high-impact senior technical leadership position based in Indianapolis, with global collaboration and travel as needed.