arXiv:2609.22342v1 Announce Type: cross Abstract: Neural networks provide expressive representations for scientific computing. However, even sufficiently expressive networks can suffer training failu...
arXiv:2607. 28537v1 Announce Type: cross Abstract: Metallic magnets exhibit complex spin dynamics governed by electronically generated interactions.
arXiv:2602.03927v2 Announce Type: replace-cross Abstract: When does a fractional quantum Hall (FQH) liquid crystallize? Addressing this question requires a framework that treats fractionalization and...
arXiv:2606. 10349v1 Announce Type: cross Abstract: We present a magnetic extension of the Hierarchically Interacting Particle Neural Network (HIP-NN) that enables large-scale simulations of electron-mediated spin dynamics in disordered itinerant magnets.
arXiv:2603. 02346v2 Announce Type: replace-cross Abstract: We introduce Large Electron Model, a single neural network model that produces variational wavefunctions of interacting electrons over the entire Hamiltonian parameter manifold.
arXiv:2606. 15983v1 Announce Type: cross Abstract: Recent theoretical progress has established conditions under which machine learning models can efficiently predict ground-state properties of gapped local Hamiltonians when trained on quantum-generated data.
The paper introduces Orbformer, a transferable wavefunction model that uses deep neural networks to pretrain on 22,000 equilibrium and dissociating molecular structures. Fine‑tuning Orbformer on unseen molecules achieves an accuracy‑cost ratio comparable to classical multireference methods, consistently reaching chemical accuracy (1 kcal/mol) on standard benchmarks, challenging bond dissociations, and Diels‑Alder reactions. This demonstrates that amortizing the cost of solving the Schrödinger equation across many molecules is feasible in quantum chemistry.
arXiv:2503. 19847v2 Announce Type: replace-cross Abstract: The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods.
arXiv:2606. 13912v1 Announce Type: cross Abstract: Neural-network quantum states (NQS) are a leading variational tool for quantum many-body physics, yet their optimization is fragile whenever the ground state carries a non-trivial sign or complex phase structure, a situation generic to gauge fields, broken time-reversal symmetry, and fermionic statistics.
arXiv:2606. 07836v1 Announce Type: cross Abstract: Many-body GW-Bethe-Salpeter equation calculations are essential for accurate simulations of electronic structure and optical properties in modern low-dimensional nanomaterials.
The paper introduces AugNet, a complete neural electronic initializer that satisfies seven criteria for accelerating plane‑wave density functional theory (DFT) under the projector augmented wave (PAW) formalism. AugNet provides general equivariant predictions for PAW augmentation occupancies and spin densities, filling gaps left by previous models that omitted structure‑dependent components. When combined with existing valence density models, the approach achieves up to ~25% reduction in end‑to‑end DFT wall time on unseen structures while maintaining converged energies.
The paper introduces a method to construct phase‑field models directly from ab initio data by projecting molecular dynamics onto species‑density fields using the Mori‑Zwanzig formalism. Neural networks parameterize the resulting non‑local free energy and mobility, trained on short MD trajectories generated with machine‑learning interatomic potentials. Demonstrations on an iron‑boron melt and hydrogen‑helium mixtures show the approach can predict pressure‑dependent stability, immiscibility boundaries, and large‑scale droplet dynamics beyond conventional atomistic simulations.