Senior ML Researcher — Structural Biology & Drug Discovery

Role overview

A senior research position leading structure-based work at the intersection of generative chemistry, structural biology, and physical simulation. The researcher owns the path from a chosen target protein to a small set of credible therapeutic candidates end-to-end, partnering closely with engineering. The role combines rigorous experimental design with a strong delivery bias: research that produces code other senior scientists can defend.

Responsibilities

- Lead protein-structure modelling, ligand-protein interaction prediction, and binding-affinity studies for selected targets. - Design, run, and ship virtual screening campaigns over large compound libraries with principled ranking and triage. - Pair structural machine learning with physical simulation, including molecular dynamics and free-energy methods, when it improves outcomes. - Convert research prototypes into pipelines that engineering can operate, with reviewer-friendly code. - Communicate findings clearly to mixed technical and scientific audiences and engage with external collaborators. - Mentor junior researchers and lift the experimental bar of the team.

Requirements

- PhD in computational chemistry, biophysics, structural bioinformatics, computer science, or an adjacent machine learning field. - Demonstrated work in modern structural or biomolecular ML, such as geometric deep learning, equivariant networks, protein-structure models, or generative chemistry. - Strong Python and PyTorch (or JAX), with fluency in libraries like RDKit, OpenMM or GROMACS, BioPython, and ESM- or AlphaFold-class models. - A track record of published work, preprints, or shipped scientific software. - Mature software-engineering habits: version control, code review, testing, and reproducibility. - Excellent written and spoken communication in English.

Benefits and work setup

- Compute and tooling appropriate to the problem at hand. - Conference, publication, and collaboration support. - Flexible remote work across European and Americas time zones.