Advisor – AI Agents Molecule Discovery, Lilly

Advisor - AI Agents Molecule Discovery, Lilly

Company Lilly
Job title Advisor – AI Agents Molecule Discovery
Job location United States of America
Type Full Time

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.

Requirements & Skills:

  • 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
  • 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 computing algorithms
  • Expertise in large-scale reinforcement learning systems and model quantization
  • Familiarity with cloud computing platforms (e.g., AWS, Azure)

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