Reaction Prediction & Benchmarking Co-op

Cambridge, MA, SFinternshipOn Site

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H1B: no

Lila Sciences Reaction Prediction & Benchmarking Co-op at Lila Sciences focused on developing ML methods for small molecule design and synthesis. Execute research projects on reaction prediction or molecular property prediction.

Responsibilities

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.
What You'll Be Building
Plan and execute a Co-Op project in conjunction with the Molecular Intelligence team

Qualification

Pursuing a graduate degree (MScPython (data processingBonus

Required

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

Preferred

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 SuperintelligenceTM 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.

Company

Lila Sciences

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