Co-Op, Reaction Prediction & Benchmarking

Develop and evaluate machine learning methods supporting small molecule design and synthesis. Working with public and internal chemistry datasets, the co-op will pursue a focused research project in either reaction prediction and benchmarking or molecular property prediction for medicinal chemistry optimization.

Potential projects include building benchmarks to assess reaction prediction models and reaction plausibility, or developing and fine-tuning molecular property predictors using project-specific data. The primary project will be selected based on the candidate’s interests, experience, and team priorities. Expected outputs include reproducible data and evaluation workflows, benchmark results, and research recommendations to inform future model development and integration.

• Plan and execute a Co-Op project in conjunction with the Molecular Intelligence team

• Pursuing a graduate degree (MSc, PhD) in Chemistry, Computer Science, Physics, or similar

• Python (data processing, model training, and evaluation)
• Familiarity with cheminformatics libraries (RDKit or similar)
• Basic machine learning (supervised learning, model evaluation metrics)
• Familiarity with chemistry concepts through coursework or research experience
• Bonus: experience with molecular property prediction, multi-task learning, self-supervised pre-training, or model fine-tuning
• Bonus: familiarity with reaction data formats, reaction SMARTS, or reaction databases (e.g., Pistachio, Reaxys, SciFinder)
• Bonus: background or interest in organic or medicinal chemistry

Lila Sciences is building Scientific Superintelligence™ to solve humankind's greatest challenges. We believe science is the most inspiring frontier for AI. Rather than hard-coding expert knowledge into tools, LILA builds systems that can learn for themselves.

LILA combines advanced AI models with proprietary AI Science Factory™ instruments into an operating system for science that executes the entire scientific method autonomously, accelerating discovery at unprecedented speed, scale, and impact across medicine, materials, and energy. Learn more at www.lila.ai.

Guided by our core values of truth, trust, curiosity, grit, and velocity, we move with startup speed while tackling problems of historic importance. If this sounds like an environment you'd love to work in, even if you don't meet every qualification listed above, we encourage you to apply.

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