3 papers
physics.optics2026
Equivariant Graph Neural Networks Improve Optical Spectra Prediction for Materials Screening
Kasper Helverskov Petersen, François R J Cornet, Martin Ovesen +3
Scalable prediction of optical spectra is a critical component of high-throughput materials screening for optoelectronic applications such as solar cells. Existing surrogate models…
cs.LG2026
AtomComposer: Discovering Chemical Space from First Principles with Reinforcement Learning
Bjarke Hastrup, Francois Cornet, Tejs Vegge +1
Discovering novel stable molecules without training data remains a grand scientific challenge. Current molecular generative models are trained on large, pre-curated datasets, which…
cs.LG2025
Equivariant Neural Diffusion for Molecule Generation
François Cornet, Grigory Bartosh, Mikkel N. Schmidt +1
We introduce Equivariant Neural Diffusion (END), a novel diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Compared to current state-o…