Senior Scientist: Computational Catalysis & ML for Catalyst Discovery

A*STAR RESEARCH ENTITIES; Singapore; On-site; SGD 120,000 - 180,000; Full time

Job summary

The A*STAR Institute of Advanced Intelligence and Computing (IAIC) invites applications for a Research Scientist position. The successful candidate will advance computational heterogeneous catalysis by integrating first-principles simulations, machine learning, and high-throughput workflows to design catalysts for decarbonisation-related reactions.

We seek a PhD holder with a strong track record in DFT, MLIPs, and high-performance computing, capable of independent work within a multidisciplinary

Qualifications

• Ph.D. in Chemistry, Materials Science, Chemical Engineering or related discipline.
• Strong background in computational heterogeneous catalysis, surface science, or atomistic materials modelling.
• Hands-on experience with DFT calculations using established electronic structure packages.
• Experience developing, training and applying ML interatomic potentials (MLIPs) or other atomistic ML 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 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.

Job description

The A*STAR Institute of Advanced Intelligence and Computing (IAIC) invites applications for a Research Scientist position. The successful candidate will advance computational heterogeneous catalysis by integrating first-principles simulations, machine learning, and high-throughput workflows to design catalysts for decarbonisation-related reactions.

We seek a PhD holder with a strong track record in DFT, MLIPs, and high-performance computing, capable of independent work within a multidisciplinary