4 papers
Global Plane Waves From Local Gaussians: Periodic Charge Densities in a Blink
Jonas Elsborg, Felix Ãrtebjerg, Luca Thiede +3
We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in rea…
Reinforcement Learning for Chemical Ordering in Alloy Nanoparticles
Jonas Elsborg, Emma L. Hovmand, Arghya Bhowmik
We approach the search for optimal element ordering in bimetallic alloy nanoparticles (NPs) as a reinforcement learning (RL) problem and have built an RL agent that learns to perfo…
ELECTRA: A Cartesian Network for 3D Charge Density Prediction with Floating Orbitals
Jonas Elsborg, Luca Thiede, Alán Aspuru-Guzik +2
We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are…
Acoustic Classification of Maritime Vessels using Learnable Filterbanks
Jonas Elsborg, Tejs Vegge, Arghya Bhowmik
Reliably monitoring and recognizing maritime vessels based on acoustic signatures is complicated by the variability of different recording scenarios. A robust classification framew…