Senior Scientist II: ML-Driven Catalyst Discovery

A*STAR Research Entities (A*STAR); Singapore; On-site; SGD 90,000 - 150,000; Full time

Job summary

A*STAR Research Entities (A*STAR) in Singapore invites applications for a Research Scientist in the Sustainability Directorate at IAIC. The role focuses on computational heterogeneous catalysis, integrating first-principles simulations, machine learning, and high-throughput workflows to accelerate catalyst discovery and decarbonisation efforts.

The candidate should have a Ph.D. in a relevant discipline and a strong track record in DFT, MLIPs, and high-throughput screening, with excellent

Qualifications

• Ph.D. in Chemistry, Materials Science, Chemical Engineering or a related discipline.
• Strong background in computational heterogeneous catalysis, surface science, or atomistic materials modelling.
• Hands-on experience with Density Functional Theory (DFT) calculations using established electronic structure packages.
• Hands-on experience in developing, training and applying machine learning interatomic potentials (MLIPs) or other atomistic machine learning models.
• Experience in studying catalytic reaction mechanisms, transition-state searches, and microkinetic modelling.
• Experience in high-throughput materials screening workflow automation.
• Strong programming skills in Python and familiarity with scientific software development.
• Experience with high-performance computing (HPC) environments.

Responsibilities

• Perform Density Functional Theory (DFT) calculations to investigate catalyst structures, adsorption energetics, reaction pathways, and surface chemistry.
• Develop and apply machine learning interatomic potentials (MLIPs) to enable large-scale atomistic simulations with near first-principles accuracy.
• Design and implement high-throughput computational screening workflows for catalyst discovery and optimisation.
• Collaborate closely as a team with computational scientists, AI researchers, and experimental teams to validate predictions and translate computational insights into practical catalyst design.
• Collaborate with industry partners, affiliated research institutes and other relevant stakeholders.
• Publish research findings in leading international journals and present work at major scientific conferences.

Skills

DFT calculations

Machine learning for materials

Python programming

High-throughput screening

Team collaboration

Scientific writing

Education

PhD in Chemistry/Materials Science/Chemical Engineering

Tools

N/A

Job description

A*STAR Research Entities (A*STAR) in Singapore invites applications for a Research Scientist in the Sustainability Directorate at IAIC. The role focuses on computational heterogeneous catalysis, integrating first-principles simulations, machine learning, and high-throughput workflows to accelerate catalyst discovery and decarbonisation efforts.

The candidate should have a Ph.D. in a relevant discipline and a strong track record in DFT, MLIPs, and high-throughput screening, with excellent