3 papers
physics.chem-ph2025
Generative design of functional organic molecules for terahertz radiation detection
Zsuzsanna Koczor-Benda, Shayantan Chaudhuri, Joe Gilkes +3
Plasmonic nanocavities are molecule-nanoparticle junctions that offer a promising approach to upconvert terahertz radiation into visible or near-infrared light, enabling nanoscale…
physics.chem-ph2025
Understanding and improving transferability in machine-learned activation energy predictors
Joe Gilkes, Mark Storr, Reinhard J. Maurer +1
The calculation of reactive properties is a challenging task in chemical reaction discovery. Machine learning (ML) methods play an important role in accelerating electronic structu…
physics.chem-ph2025
Structural bias in three-dimensional autoregressive generative machine learning of organic molecules
Zsuzsanna Koczor-Benda, Joe Gilkes, Francesco Bartucca +2
A range of generative machine learning models for the design of novel molecules and materials have been proposed in recent years. Models that can generate three-dimensional structu…