Tejs Vegge — accepted AI-conference papers

2026

Global Plane Waves From Local Gaussians: Periodic Charge Densities in a Blink

Jonas Elsborg, Felix Aertebjerg, Luca Anthony Thiede, Alan Aspuru-Guzik, Tejs Vegge, Arghya Bhowmik

ICML 2026poster

We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in real space and exploits their closed-form Fourier transforms to analytically evaluate plane-wave coefficients via the Poiss…

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2025

ELECTRA: A Cartesian Network for 3D Charge Density Prediction with Floating Orbitals

Jonas Elsborg, Luca Thiede, Alan Aspuru-Guzik, Tejs Vegge, Arghya Bhowmik

NeurIPS 2025spotlight

We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are a long-standing concept in the quantum chemistry community that promises more compact and accurate representations by p…

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