Funded PhD: Hypergraph ML for Chemical Reactions

CoReACTER; Dublin; In loco; EUR 23.000 - 28.000; Tempo pieno

Vantaggi offerti da questo lavoro

Stipend €25,000 per year

Fees covered

Teaching in undergraduate laboratories

Descrizione del lavoro

The School of Chemistry at University College Dublin invites applications for one doctoral (PhD) position starting January 1, 2026, to join the CoReACTER group. You will work on computational methods for ML on chemical reaction networks, including directed hypergraph neural networks, with applications to electrolyte decomposition and biomass pyrolysis.

The successful candidate will have a Bachelor's (or Master’s) in chemistry, chemical engineering, or a related field, strong programming skills,

Competenze

• Bachelor's degree in chemistry, chemical engineering, materials science or related field.
• Experience in software development/engineering in at least one general-purpose language (Python, Julia, C, C++, Go, Fortran, Rust).
• Experience in data science and/or machine learning is desirable.
• Familiarity with atomistic simulation techniques (DFT, MD) is preferred.

Mansioni

• Devising and implementing ML algorithms on hypergraphs/CRNs and contributing to open-source codebases.
• Constructing CRN datasets from literature and simulations for training/testing.
• Designing CRN ML architectures for chemical property and reaction link prediction.
• Predicting outcomes of complex reactive processes via atomistic simulations and CRN ML.

Conoscenze

Programming languages

Machine learning

Teamwork

Scientific communication

Formazione

Bachelor's degree

Master's degree (preferred)

Strumenti

Python

Julia

GPU programming

Descrizione del lavoro

The School of Chemistry at University College Dublin invites applications for one doctoral (PhD) position starting January 1, 2026, to join the CoReACTER group. You will work on computational methods for ML on chemical reaction networks, including directed hypergraph neural networks, with applications to electrolyte decomposition and biomass pyrolysis.

The successful candidate will have a Bachelor's (or Master’s) in chemistry, chemical engineering, or a related field, strong programming skills,