Advisor - Agent Research

At Lilly, the work is demanding because patients are waiting. We unite caring with discovery to help make life better for people around the world, knowing that every decision, every detail, and every day matters. Headquartered in Indianapolis, Indiana, our over 50,000 employees around the globe take on complex challenges to discover and deliver life-changing medicines, strengthen how health is understood and managed, and support the communities we serve. This is hard, urgent, selfless work—but it’s work worth doing. If you’re driven by purpose and ready to bring your best to work that truly matters for patients, we invite you to join us.  Organization Overview Lilly Small Molecule Discovery is an organization purpose-built to create molecules that make life better for people. We focus on using cutting edge science to unlock new approaches that can treat people suffering from diseases with poor treatment options. We continually challenge ourselves to deliver molecules that can provide breakthrough efficacy with the highest possible safety margins. We are dedicated to optimizing our mindset, technology, and processes for faster, more nimble execution. Our success is built on a culture that empowers innovative problem solving through open collaboration and individual accountability. Discovery Technology and Platforms is a newly established function within this organization. Its mission is to accelerate molecule discovery by building highly optimized foundational platforms, streamlining lab operations through advanced technologies and data connectivity, and intentionally investing in novel technologies and capabilities. Frontier AI  is a purpose-built team that fuses scientific agentic AI, lab automation, and unified data platforms to autonomously design, run, and refine experiments—accelerating molecule discovery.

Summary We are rebuilding the Design-Make-Test-Analyze (DMTA) cycle, infusing scientific automation with foundation models, multi-agent systems, and robotics to make scientific discovery intelligent, autonomous, and fast. We're seeking a scientist-engineer hybrid to design the learning layer of our scientific agent platform. You will design the environments, rewards, and domain-specific models that enable agents to improve based on experimental feedback. You'll translate wet-lab and computational endpoints into a trainable signal to build models that plan and act against them.

Research & Innovation Partner with scientists to build autonomous agents that undertake molecule discovery tasks Design and build reinforcement learning (RL) environments that wrap real discovery tasks with appropriate state, action, and termination semantics. Curate and engineer reward functions from noisy scientific signal. Post-train domain models (SFT, DPO/GRPO/PPO, reward modeling, distillation) on chemistry and biology tasks Integrate learned policies with domain tools (RDKit, molecular graph ML, ELN/LIMS APIs, instrument drivers) so trained models execute real DMTA tasks Build the eval infrastructure: task suites, scoring harnesses, regression tracking, and experiment tracking (e.g., MLflow) External Engagement Represent Frontier AI in the broader AI@Lilly and external AI research community: publish, give talks, review papers, and scout emerging trends. Evaluate external vendors, open-source projects, and academic collaborations for strategic fit. What Success Looks Like Trained models that measurably outperform prompted frontier baseline models on internal discovery tasks Reward and evaluation infrastructure that other teams adopt as the default way to measure agent performance Measurable reduction in DMTA turnaround through autonomous planning and execution Seamless transition from prototype to production-deployed AI systems  Basic Qualifications: PhD (or MS + 3 yrs / BS + 5 yrs equivalent experience) in Machine Learning, Bioinformatics, Cheminformatics, Computer Science, or related