(Senior) Machine Learning Scientist

The role

You will train, validate, and ship predictive models for a molecular design platform. You will build models to score chemical molecules for developability, potency, synthesizability, and 3D structure.

What you will do

• Train and maintain ML models for ADMET and developability endpoints
• Build potency and binding models to rank and prioritize molecules
• Develop synthesizability models including synthetic accessibility scoring and retrosynthesis-informed filters
• Apply and fine-tune structure-aware models
• Curate and clean assay data
• Define scaffold- or time-split benchmarks and quantify uncertainty
• Package models for the platform with engineers
• Present results and limits of each model to chemists and project teams

Required qualifications

• PhD in computational chemistry, cheminformatics, machine learning or a related field, or an MS plus equivalent industry experience (about 3-6 years of hands-on modeling)
• Demonstrated experience training and validating ML models on chemical or molecular data, in industry or academia, with shipped or published results
• Direct experience with at least two of: ADMET/developability, potency/binding, synthesizability/retrosynthesis, protein or ligand structure
• Fluency with molecular representations (fingerprints, descriptors, graphs, 3D) and tools such as RDKit
• Strong Python and a deep learning framework
• Experience with GNNs or transformers on molecules
• Rigorous evaluation habits: scaffold or temporal splits, baselines, noisy-label handling and uncertainty estimation
• Clear communication with chemists and biologists

Nice to have

• Publications, open-source contributions or competition results in molecular ML
• Experience with generative design, active learning or Bayesian optimization loops
• Experience with large-scale training, MLOps and model serving
• Familiarity with docking, free-energy methods or protein structure prediction tools
• Experience working with biologics or non-small-molecule modalities
• PyTorch preferred

Benefits

• healthcare coverage
• annual incentive program
• retirement benefits
• broad range of other benefits

About the company

Abiologics, Inc. is a privately held, early-stage biotechnology company on a mission to make biology better through an innovative therapeutic modality. It was founded in Flagship Pioneering’s venture creation engine.