Advisor - AI Agents Molecule Discovery

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.

Actual compensation will depend on a candidate’s education, experience, skills, and geographic location.  The anticipated wage for this position is

142,500 - $228,800

The Discovery Chemistry Research and Technologies (DCRT) organization within Lilly Research Labs is a small-molecule drug discovery organization with responsibilities spanning target identification to candidate selection for clinical studies. We are looking to grow our diverse team of scientists.

Position Summary :

We are seeking a skilled researcher with expertise in AI Agents, planning and decision-making algorithms, to join our multidisciplinary team within Lilly’s Discovery Chemistry Research and Technologies (DCRT) organization. You will help develop AI agents that autonomously plan, execute and optimize complex chemistry and biology workflows , leveraging advanced AI techniques to accelerate medicine discovery.

This role offers the opportunity to work at the forefront of AI-driven drug discovery, collaborating with experts across AI@Lilly and Tech@Lilly functions, as well as chemistry, biology, and automation. Your work will directly impact the development of life-changing medicines.

If you are passionate about applying advanced AI methodologies to solve complex scientific challenges, we encourage you to apply and join us in making life better for people around the world.

Key Responsibilities :

Agentic Framework Development

Design an AI Agent platform enabling autonomous agents to optimize chemistry and biology workflows.

Integrate multiple AI agents to enhance collaboration, efficiency, and scalability in scientific processes

Workflow Automation

Develop solutions using LLMs and Generative AI to automate multi-modal data processing, analysis, and interpretation in chemistry and bioinformatics.

AI Engineering and Optimization

Train, fine-tune, and deploy transformer-based models tailored to chemistry and biology applications.

Research and Collaboration

Conduct independent research; collaborate with chemists, biologists, and computer scientists to integrate AI solutions into existing workflows.

Basic Qualifications

Ph.D. degree in Computer Science, Computational Chemistry, Bioinformatics, Engineering, or a related field

Experience developing and / or integrating chemistry or biology software (e.g., REINVENT, chemprop, etc).

Strong experience with popular machine learning / data science libraries (e.g. PyTorch, Keras, HuggingFace, Pandas, Scikit-Learn)

Demonstrated experience in LLM engineering (tokenization, prompt engineering, chain-of-thought) through coursework and portfolio projects

Additional Skills / Preferences :

Understanding of chemistry or biology multi-modal data

Familiarity with agent-based modeling and agentic frameworks in scientific domains

Ability to communicate with diverse, wet-lab scientists

Proven experience with training, fine-tuning, and deploying large-scale transformer-based models.

Experience in state-of-the-art reinforcement learning and inference time compute algorithms

Expertise in large-scale reinforcement learning systems and model quantization

Familiarity with cloud computing platforms (e.g., AWS, Azure)

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 an EEO / Affirmative Action Employer and does not discriminate on the basis of age, race, color, religion, gender, sexual orientation, gender identity, gender expression, 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 help our company develop talented individuals for future leadership roles. Our current groups include : Africa, Middle East, Central Asia Network, African American Network, Chinese Culture Network, Early Career Professionals, Japanese International Leadership Network (JILN), Lilly India Network, Organization of Latinos at Lilly, PRIDE (LGBTQ Allies), Veterans Leadership Network, Women’s Network, Working and Living with Disabilities. Learn more about all of our groups.

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.

WeAreLilly

Salary : $142,500 - $228,800