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Research Fellow (AI for Materials Discovery)

NTU Main Campus, Singapore💼 Full-time🗓 2026-07-21 → 2026-08-01

Core

Develop AI-driven and data-driven approaches for the discovery and design of functional materials for energy storage, energy conversion, and electronic applications.

Role type

Research Fellow (AI for Materials Discovery)

Builds

Production ML models | research

Domain

Materials Science + Artificial Intelligence

Deliverable

research

Required skills

Machine learning, deep learning, first-principles calculations (DFT), molecular dynamics, high-throughput computational screening, scientific programming, materials simulation software

Preferred skills

Graph neural networks, generative models, transfer learning, materials informatics, physics-informed machine learning

Technologies

DFT, MD, graph neural networks, generative models

Responsibilities

Develop and apply machine learning and deep learning models for materials property prediction and inverse design; Perform high-throughput first-principles (DFT) and molecular dynamics (MD) simulations; Build and curate materials datasets, workflows, and platforms; Collaborate with experimental groups to guide materials selection; Investigate structure-property relationships in functional materials; Develop interpretable and physics-informed AI approaches; Mentor junior researchers and support laboratory management

Seniority

Mid-Senior, hands-on IC researcher

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