Material Informatics Scientist
Core
Build and maintain molecular dynamics (MD) and DFT workflows to translate chemical modification strategies into robust data pipelines and close the loop between simulation outputs and experimental validation.
Role type
Senior IC materials informatics scientist (simulation-driven)
Builds
Robust data pipelines, evaluation frameworks, and benchmarking tools for bio-based material discovery
Domain
Computational chemistry and materials science (bio-based materials)
Deliverable
production ML models | product features
Required skills
Molecular dynamics (MD) simulations, Density Functional Theory (DFT) workflows, Python programming, cheminformatics tooling (RDKit, pymatgen, ASE), model evaluation and benchmarking, high-dimensional data visualization
Preferred skills
Soft matter simulations, Gaussian process models, Bayesian Optimisation, graph neural networks, machine-learned interatomic potential frameworks
Technologies
Python, RDKit, pymatgen, ASE, MD analysis libraries
Responsibilities
Design evaluation frameworks for computational models capturing generalisation and uncertainty; connect simulation outputs to validation results and investigate discrepancies; develop analysis pipelines and visualise high-dimensional results; interface with experimental programme to identify informative data; shape data pipelines through hands-on use
Seniority
Senior, hands-on IC