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

NeurIPSSpotlight2025

Authors
Jonas Elsborg, Luca Thiede, Alan Aspuru-Guzik, Tejs Vegge, Arghya Bhowmik
Venue
NeurIPS 2025
Track
Spotlight

TL;DR

We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals…

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Topics

3d

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