At Lilly, we unite caring with discovery to make life better for people around the world. We are a global healthcare leader headquartered in Indianapolis, Indiana. Our employees around the world work to discover and bring life-changing medicines to those who need them, improve the understanding and management of disease, and give back to our communities through philanthropy and volunteerism. We give our best effort to our work, and we put people first. We’re looking for people who are determined to make life better for people around the world.
Lilly’s Biotechnology Discovery Research (BioTDR) organization has a track record for delivering novel biotherapeutic medicines advanced into clinical research in key areas of unmet medical needs, across a variety of therapeutic areas. Integrating biology with innovative scientific capabilities in protein discovery, engineering and computational sciences, we are committed to delivering next wave of biomedicines. We are seeking an AI Theory a deep learning Scientist to join our AI/ML team embedded in BioTDR.
This position is based at the Lilly Biotechnology Center in San Diego or in our HQ in Indianapolis, IN (San Diego preferred), situated at the intersection of Computational Science, Protein Bioscience, High Throughput Experimentation/Lab Automation, Protein Engineering, and Information Technology. In this role, you will be responsible for rigorously analyzing and contributing to the design decisions of deep learning architectures for protein design and engineering in the large molecule and peptide space. You will bring deep learning expertise to the challenge of designing, evaluating, and advancing next-generation models for in-silico drug discovery with new, differentiated capabilities. Your work will span multi-modal model design, and feature integration of protein molecular dynamics. Collaborating closely with a cross-functional team, you will contribute to the discovery of novel biotherapeutic candidates across antibodies, peptides, multi-specifics, and bio-conjugates.
Responsibilities
- **Deep Learning Architecture Analysis & Direction: **Design, implement, and evaluate generative and predictive deep learning architectures—transformers, diffusion models, flow-matching models, and graph neural networks. Share actionable strategies and drive architectural decisions to improve the performance of foundational models for biologics drug discovery.
- **Multi-Modal Representation Learning: **Develop multi-modal embeddings that unify protein sequence, structure, and molecular fingerprints, researching novel tokenization schemes and fusion mechanisms that improve both generation quality and property prediction.
- **Cross-Modality Molecular Modeling: **Research approaches for jointly modeling proteins and small molecules within the foundational architecture, enabling applications to ADCs, antibody–peptide conjugates, T-cell engagers, and other multi-component biotherapeutic formats.
- Physics-Informed Training Objectives: Partner with internal MD scientists to integrate physics-based priors, molecular dynamics, and energy-aware learning objectives into model training to ground generative outputs in physical reality and improve the developability of designed molecules across complex modalities.
- Scientific Scouting & Knowledge Transfer**: **Stay at the frontier of AI/ML and computational biology research; identify high-impact directions that advance the foundational model platform and translate them into actionable strategies for the team. Educate and transfer knowledge to other domain experts effectively to drive cross-functional collaboration on cutting-edge science.
Basic Qualifications
- **Education: **Ph.D. in Computer Science, Artificial Intelligence, Theoretical Computer Science, Applied Mathematics, Computational Biology, Physics, or a related field.
- **Deep Learning Expertise: **Strong expertise in modern deep learning architectures, including transformers, diffusion models, flow-matching networks, variational autoencoders, and graph neural networks.
- **Technical Skills: **Proficiency in Python and modern AI/ML frameworks (PyTorch or TensorFlow). Familiarity with good software engineering practices including Git version control, code review, testing, and documentation.
Preferred Qualifications
- Experience: 1-3 years of industry experience in development and deployment of Novel Deep Learning Architecture
- **Biologics or Protein Science: **Familiarity with protein engineering, protein sequence and structure representation, protein language models (e.g., ESM, AbLang), generative protein models (RFDiffusion, Boltz, Chai, etc.) or related biomolecular ML. Experience applying ML to antibody, nanobody, or peptide design is strongly preferred.
- **Multi-Modal Modeling: **Experience with multi-modal architectures that jointly model sequence, structure, and functional annotations, and that fuse molecular representations across different molecule modalities (e.g., protein-peptide, protein–ligand, protein–small molecule).
- **Molecular Dynamics & Physics-Informed ML: Protein structure understanding; **experience. Experience integrating molecular dynamics simulations, force-field representations, or physics-based priors into machine learning models for molecular design or optimization.
- **Distributed & High-Performance Computing: **Experience with distributed training, GPU-accelerated workflows, and writing performant code for large-scale model training and inference.
- **Wet-Lab Awareness: **Prior exposure to experimental biologics workflows (phage display, yeast display, directed evolution) that informs practical design constraints is a plus.
- **Publication Track Record and Communication Skills: **Demonstrated history of high-impact publications in top-tier machine learning, AI, or computational biology venues.
- **Communication Skills: **Strong oral and written communication skills, with the ability to effectively communicate technically challenging concepts and ideas with team members across expert disciplines.
Lilly is dedicated to helping individuals with disabilities to actively engage in the workforce, ensuring equal opportunities when vying for positions. If you require accommodation to submit a resume for a position at Lilly, please complete the accommodation request form (https://careers.lilly.com/us/en/workplace-accommodation) for further assistance. Please note this is for individuals to request an accommodation as part of the application process and any other correspondence will not receive a response.
Lilly is proud to be an EEO Employer and does not discriminate on the basis of age, race, color, religion, gender identity, sex, gender expression, sexual orientation, genetic information, ancestry, national origin, protected veteran status, disability, or any other legally protected status.
Our employee resource groups (ERGs) offer strong support networks for their members and are open to all employees. Our current groups include: Africa, Middle East, Central Asia Network, Black Employees at Lilly, Chinese Culture Network, Japanese International Leadership Network (JILN), Lilly India Network, Organization of Latinx at Lilly (OLA), PRIDE (LGBTQ+ Allies), Veterans Leadership Network (VLN), Women’s Initiative for Leading at Lilly (WILL), enAble (for people with disabilities). Learn more about all of our groups.
Actual compensation will depend on a candidate’s education, experience, skills, and geographic location. The anticipated wage for this position is
$151,500 - $222,200
Full-time equivalent employees also will be eligible for a company bonus (depending, in part, on company and individual performance). In addition, Lilly offers a comprehensive benefit program to eligible employees, including eligibility to participate in a company-sponsored 401(k); pension; vacation benefits; eligibility for medical, dental, vision and prescription drug benefits; flexible benefits (e.g., healthcare and/or dependent day care flexible spending accounts); life insurance and death benefits; certain time off and leave of absence benefits; and well-being benefits (e.g., employee assistance program, fitness benefits, and employee clubs and activities).Lilly reserves the right to amend, modify, or terminate its compensation and benefit programs in its sole discretion and Lilly’s compensation practices and guidelines will apply regarding the details of any promotion or transfer of Lilly employees.
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