"PhD Studentship: Generative AI-enabled Molecular Design for Optoelectronic Applications"

PhD Studentship: Generative AI-enabled Molecular Design for Optoelectronic Applications

University of Warwick - Centre for Doctoral Training in the Modelling of Heterogeneous Materials (HetSys), School of Engineering

Placed On: 6th February 2026

Closes: 28th August 2026

Reference: HP-2026-011

About the project:

Generative AI-enabled Molecular Design for Optoelectronic Applications

Supervisor: Dr Zsuzsanna Koczor-Benda, University of Warwick

Molecular optoelectronic devices have a high potential in ultrasensitive detection, nanoscale electronics, and medical imaging, but finding promising molecules for these applications is challenging because exceptional optical and electronic performance needs to be balanced with stability and ease of synthesis.

Current AI tools can explore vast chemical spaces but often suggest molecules that are unstable or hard to make. This project develops a generative AI framework that utilizes machine learning predictions and quantum chemistry simulations to design stable, synthesizable, high-performance molecules.

The framework will integrate multi-objective optimisation and multi-fidelity active learning, creating a practical route to discovering new molecules for optoelectronic devices.

About HetSys: Harnessing Data, Modelling and Simulation for Real‑World Impact

HetSys (Centre for Doctoral Training in Modelling of Heterogeneous Systems) at the University of Warwick is an innovative, interdisciplinary fully funded PhD programme that brings together science, engineering, and mathematics to tackle some of the most pressing challenges of our time.

• Big Questions, Real Impact – From climate modelling and sustainable energy to advanced materials and biomedical systems, HetSys projects apply cutting‑edge computational and mathematical techniques to problems with global significance.
• Interdisciplinary Training – Students gain expertise across physics, engineering, computer science, and applied mathematics, developing versatile skills that open doors to both academia and industry.
• Collaborative Environment – Work alongside leading researchers and industry partners in a supportive, vibrant community that values curiosity, creativity, and collaboration.
• Future‑Focused Careers – HetSys graduates are equipped with highly sought‑after skills in modelling, simulation, and data science, preparing them for impactful careers in research, technology, and beyond.

If you’re excited by the idea of using advanced modelling and simulation to solve complex, real‑world problems, HetSys offers the perfect environment to push boundaries and make a difference.