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.LG2025
Kinetic Langevin Diffusion for Crystalline Materials Generation
François Cornet, Federico Bergamin, Arghya Bhowmik +3
Generative modeling of crystalline materials using diffusion models presents a series of challenges: the data distribution is characterized by inherent symmetries and involves mult…
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…