ML Benchmark Architect for Drug Discovery

PassFort; Greater London; On-site; GBP 65,000 - 100,000; Full time

Job summary

Novogaia is seeking a machine learning research engineer to design and run rigorous benchmarks for molecular AI systems. You will own evaluation pipelines, construct adversarial tests, and translate results into clear research priorities for the team.

You will collaborate with AI engineers, computational biologists, and chemists to ensure benchmarks reflect real discovery challenges and provide defensible conclusions about model utility.

Qualifications

• Experience building or evaluating ML benchmarks.
• Excellent technical communication to researchers and non-technical stakeholders.
• Ability to analyze model behavior critically.
• Strong Python proficiency and containerized pipelines.
• Familiarity with cheminformatics formats (SMILES, InChIKey).
• Interest in computational mass spectrometry.

Responsibilities

• Develop a deep understanding of Novogaia's models, data, and evaluation needs.
• Design benchmark tasks reflecting real discovery problems across multiple modalities.
• Build datasets and controls ensuring benchmark trustworthiness: hard negatives and leakage-safe splits.
• Communicate evaluation results clearly to the modeling team and document findings.
• Lead evaluation work, define what good looks like, and translate results into priorities.

Skills

Benchmark design

Python programming

Model evaluation

Scientific communication

Mass spectrometry familiarity

Cheminformatics basics

Tools

Docker

Git

MLflow

Job description

Novogaia is seeking a machine learning research engineer to design and run rigorous benchmarks for molecular AI systems. You will own evaluation pipelines, construct adversarial tests, and translate results into clear research priorities for the team.

You will collaborate with AI engineers, computational biologists, and chemists to ensure benchmarks reflect real discovery challenges and provide defensible conclusions about model utility.