Computational Chemist
Tasks
- Collaborate with multidisciplinary experimental and modeling teams
- Collaborate with vendor software providers
- Create molecule and chemistry featurization
- Define parameters inputs and guidance for process feature and reactor models
- Design chemistry and materials for screening and optimization
- Evaluate materials and chemistry discovery tools
- Fine tune machine learning interatomic potentials
- Hypothesize and test mechanisms to find root cause
- Present technical material clearly
- Recommend atomic scale changes to structure and processing conditions
- Scope and assess required model level
- Validate and correlate results with real world data
- Validate property prediction using machine learning interatomic potentials
Perks/Benefits
- N/A
Skills/Tech-stack
Ab Initio | C# | ChemProp | Density Functional Theory | Feature Engineering | Fortran | Graph Neural Networks | Interatomic potentials | Language Models | Large Language Models | Linux | Machine Learning | Machine Learning Interatomic Potentials | Molecular Dynamics | Molecular Modeling | MongoDB | Monte Carlo | Neural Networks | Polymer modeling | PyTorch | Python | RDKit | SMILES | SQL | Scikit-learn
Education
N/A
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