arXiv Machine Learning

Weak Adversarial Neural Pushforward Method for the Wigner Transport Equation

arXiv:2604. 08763v2 Announce Type: replace-cross Abstract: We extend the Weak Adversarial Neural Pushforward Method to the Wigner transport equation governing the phase-space dynamics of quantum systems.

arXiv AI
Jun 16

Optimal Transport for Machine Learners

arXiv:2505. 06589v2 Announce Type: replace-cross Abstract: Modern machine learning repeatedly manipulates probability measures: empirical datasets, generated samples, latent distributions, class-conditional laws, particle systems, weights of wide networks and attention patterns.

By Gabriel Peyr\'e
arXiv AI
Jun 19

AI-enhanced tuning of quantum dot Hamiltonians toward Majorana modes

arXiv:2601. 02149v4 Announce Type: replace-cross Abstract: We propose a neural network-based model capable of learning the broad landscape of working regimes in quantum dot simulators, and using this knowledge to autotune these devices - based on transport measurements - toward obtaining Majorana modes in the structure.

By Mateusz Krawczyk, Jaros{\l}aw Paw{\l}owski
arXiv AI
Aug 26

Learning the Kohn-Sham map with neural operators for quasi-linear scaling density functional theory

The paper presents a neural operator that learns the Kohn–Sham map, directly predicting electron density from the Kohn–Sham potential without orbital diagonalization. Using a domain‑invariant SE(3)‑equivariant Fourier neural operator trained on 8,504 molecules and solids, the model achieves quasi‑linear scaling self‑consistent field (SCF) convergence across diverse systems—including organic molecules, insulators, and metals—while reproducing Kohn–Sham DFT accuracy for densities, spectra, and structural observables. This enables large‑scale simulations, such as magnesium dislocation densities with 82,500 valence electrons, on a single GPU.

By Danish Khan, Maurice D. Hanisch, Nikolai Argatoff, Evan Xie, Sandeep Sharma, Anima Anandkumar