Scientist, Machine Learning

Responsibilities

• Develop and implement innovative machine learning methods to connect molecular quantum chemical features, reactivity modeling, and covalent bond formation with chemoproteomics data.
• Design and implement rigorous benchmarks to evaluate model performance through retrospective and prospective validation strategies.
• Refine and apply foundational generative models to drug discovery programs in close partnership with medicinal chemistry teams.
• Perform hands-on data curation, quality control, and dataset construction to ensure high-quality training data.
• Develop scalable featurization and modeling pipelines for large molecular datasets, including quantum chemistry outputs and protein-ligand interaction data.
• Collaborate with computational, chemistry, biology, and proteomics teams to translate platform data into actionable discovery models.
• Partner with engineering teams to productionize modeling workflows and improve data infrastructure.

Requirements

• Ph.D. in machine learning, computational chemistry, chemical physics, computer science, or a related field with 2+ years of industry experience, OR an M.S. degree with 6+ years of industry experience.
• Experience with quantum chemistry, DFT, electronic structure methods, or post-DFT descriptors.
• Experience building molecular ML models such as graph neural networks (GNN), geometric deep learning, or diffusion models.
• Proficiency in Python and modern ML frameworks like PyTorch or PyTorch Geometric.
• Experience with cheminformatics toolkits such as RDKit.
• Proven ability to work closely with medicinal chemistry teams to interpret model outputs and incorporate experimental feedback.

Preferred Qualifications

• Experience with covalent chemistry, reaction modeling, or structure-based design.
• Experience with chemoproteomics data.
• Publications or preprints in top-tier venues such as NeurIPS, ICML, or ICLR.
• Experience with molecular modeling software like ORCA, Gaussian, or Q-Chem.

About the Company

Expedition Medicines is a privately held, early-stage biotechnology company pioneering the emerging field of Protein Editing. We create small molecules that edit protein structure and function to unlock presently undruggable targets. Our platform integrates novel small molecule chemistry and chemoproteomic discovery technologies with Machine Learning to enable generative design. Expedition Medicines is backed by Flagship Pioneering.