Research Fellow, AI (School of Computing)

Job Description and Requirements:

Job Description:

The National University of Singapore invites applications for the position of Research Fellow in the Department of Computer Science, School of Computing (SoC). SoC is strongly committed to research excellence in all its dimensions: Searching for fundamental results and insights in developing novel computational solutions to a wide range of applications, building largescale experimental systems, developing theories and policies for effective management of information systems in organizations, and improving the well-being of society. We seek to play an active role both internationally and locally in the core and emerging areas of Computer Science and Information Systems.

The candidate will conduct research on AI-driven drug discovery, with a focus on target-guided molecular generation, protein–ligand interaction modeling, molecular property prediction, and structure-based design of small molecules and peptides. The appointee will develop and evaluate deep learning models, integrate molecular representations with protein structural information, perform computational screening and benchmarking, prepare manuscripts, and contribute to collaborative research projects within the lab.

Qualifications:

PhD in computer science, informatics, pharmacy, computational biology, medicinal chemistry, or a closely related field. Strong experience in deep learning, molecular property prediction, drug–target affinity prediction, virtual screening, molecular docking, and structure-based drug discovery. Proficiency in Python and deep learning frameworks such as PyTorch is required. Experience with RDKit, Schrödinger, AutoDock Vina, AMBER, molecular simulation, Linux/HPC workflows, and AI-driven drug discovery platforms is highly desirable.