Research Fellow / Senior Research Fellow

A*STAR Research Entities and Imperial Global Singapore, Imperial College London’s formal research and innovation entity in Singapore are seeking (Senior) Research Fellows to join the exciting new Overcoming the Terascale Design Challenge: Next-Generation Efficient AI for Discoveries in Surface Science and Catalysis research project, an ambitious research programme establishing a next-generation efficient Artificial Intelligence (AI) framework for accelerated discoveries in surface science and catalysis, transforming the scientific discovery process into an adaptive, autonomous, and self-improving cycle. To achieve the goal, Terascale will build building a Foundation Model (FM) for surface science, including the construction of next-generation, resource-efficient AI models to accelerate the informatics of surface and interface structures, predicting synthesis conditions, properties, and functionalities vital for catalysis, advanced coatings, and thin films. We are particularly looking for candidates with backgrounds in areas such as: Computational materials design, including atomistic and electronic structure approaches AI for materials science, including interatomic potentials and generative AI Automated materials science workflows, including tools such as atomate2 Agentic workflows for scientific campaigns, including harnesses for reasoning models As a member of the Terascale project, the successful candidate will contribute to fundamental research as part of a consortium, including AI and experimental research at A*STAR. This will involve developing practical tools, benchmarks, and research outputs for catalysis design that can influence both academia and real-world software engineering practice. The project offers a unique opportunity to work on cutting-edge problems around the use of AI for science, combining theoretical depth with practical impact. We are seeking highly motivated researchers who are excited by interdisciplinary work across AI and materials science, and who are keen to help shape a fast-moving and internationally important research area. We welcome candidates who are self-motivated, collaborative, and enthusiastic about producing high-quality research. The positions come with a high level of independence including shaping of the research programme. A strong publication record consistent with the candidate’s career stage is expected, alongside the ability to work creatively across disciplinary boundaries and contribute to a vibrant research environment. The research programme represents a collaboration between the United Kingdom and Singapore and will be based at Imperial Global Singapore (IGS). Candidates will be employed by Imperial Global Singapore, a research division of Imperial College London, consistently ranked within the top 10 of the QS University Rankings. Candidates must be resident and based in Singapore, but there will be opportunities for research visits to Imperial’s London-based locations. Questions about the recruitment process, should go to the HR at Imperial Global Singapore hrigsingapore@imperial.ac.uk. Contract type: 2 year fixed term in first instance, extendable upon mutual agreement (subject to probation period) Key Responsibilities Main Duties Take initiative in planning and conducting independent research aligned with the aims of the Terascale project. Develop and apply suitable methodologies for research for AI for science and catalyst discovery. Design, implement, and evaluate novel models, algorithms, tools, or benchmarks relevant to Terascale and AI-assisted software analysis. Maintain highly organised, accurate, and reproducible records of research activities, code, experiments, and results. Maintain and promote the highest standards of scientific integrity, rigour, and research ethics. Actively contribute to all aspects of the Terascale research programme, including theoretical, empirical, and collaborative work. Report research progress and outcomes internally and externally to project collaborators, funders, and the wider research community. Present findings to colleagues and at national and international conferences, workshops, and seminars. Publish research outcomes in high-quality refereed conferences and journals. Collaborate with academic and interdisciplinary partners to advance research ideas and support their translation into broadly useful methods, tools, or scientific impact. Contribute to the development of open research resources, such as datasets,…