7 papers
Let CSP Be Your ANCHOR: Adaptive Crystal Search over Frozen Structure Priors
Emma Lei Hovmand, Jonas Elsborg, Melih Kandemir +1
De novo crystal generation (DNG) models decide where to search in composition space and how to generate structures with one set of weights. We argue that discovery is better served…
Improved Learning of Molecular Energetics Through an Electron-Wise Joint Charge Density and Energy Objective
Vadim Ionas, Jonas Elsborg, Felix Ærtebjerg +1
We present a graph neural network-based learning framework trained to jointly predict electron densities and molecular energies. The model is trained to predict electron densities…
Complete Neural Electronic Initialization Accelerates Materials DFT
Felix Ærtebjerg, Jonas Elsborg, Arghya Bhowmik
We present the first complete machine learning method for accelerating plane-wave density functional theory (DFT) in materials under the projector augmented wave (PAW) formalism. W…
Global Plane Waves From Local Gaussians: Periodic Charge Densities in a Blink
Jonas Elsborg, Felix Ærtebjerg, 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…
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…
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…