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 (computational chemistry)
Builds
Robust data pipelines, evaluation frameworks, and analysis tools for bio-based material discovery
Domain
Materials science / Computational chemistry / Bio-based materials
Deliverable
production ML models
Required skills
Molecular dynamics (MD) simulations, Density Functional Theory (DFT), Python, 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 potentials
Technologies
Python, RDKit, pymatgen, ASE, MD analysis libraries
Responsibilities
Design evaluation frameworks for computational models capturing generalization and uncertainty; connect simulation outputs to validation results and investigate discrepancies; develop robust analysis pipelines and benchmarking tools; interface with experimental programs to identify informative data; shape data pipelines through hands-on use
Seniority
Senior, hands-on IC
