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:2607. 28537v1 Announce Type: cross Abstract: Metallic magnets exhibit complex spin dynamics governed by electronically generated interactions.
arXiv:2607. 10285v1 Announce Type: new Abstract: We study how unsupervised autoencoders trained on microscopic spin configurations from the Ising model learn macroscopic, theory-relevant variables underlying the data-generating process.
arXiv:2606. 30773v1 Announce Type: cross Abstract: We introduce a novel technique for scalable sampling of spin-system states with continuous symmetries using diffusion models.
arXiv:2603. 27996v2 Announce Type: replace Abstract: Diffusion models have emerged as a powerful framework for generative tasks in deep learning.
arXiv:2606. 22984v2 Announce Type: replace-cross Abstract: Efficient sampling of the Boltzmann distribution in frustrated spin glasses is central to statistical mechanics and combinatorial optimization.
arXiv:2606. 14498v1 Announce Type: cross Abstract: Predicting the Kohn-Sham Hamiltonian with machine learning can accelerate density functional theory while retaining access to molecular orbitals, energy levels, and electronic-structure observables that energy-only surrogates cannot resolve.
arXiv:2607. 19198v1 Announce Type: cross Abstract: Amorphous materials exhibit exceptional mechanical and functional properties, yet their rugged energy landscapes are notoriously difficult to sample.
arXiv:2607. 01408v1 Announce Type: cross Abstract: $\mathrm{E}(3)$-equivariant networks are promising for 3D atomistic system modeling, yet their scalability is limited by the $O(L^6)$ complexity of the Clebsch-Gordan Tensor Product (CGTP).
arXiv:2607. 18332v1 Announce Type: cross Abstract: Accurate prediction of ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) is important for drug discovery.
arXiv:2606. 30687v1 Announce Type: cross Abstract: Diffusion models are increasingly utilized for modeling molecular structures and conformational ensembles, yet the thermodynamic meaning of their learned representations and scores remains elusive.
arXiv:2512. 16607v2 Announce Type: replace-cross Abstract: Sampling configurations in thermodynamic equilibrium is a long-standing challenge in statistical physics.
arXiv:2507. 03853v2 Announce Type: replace Abstract: We introduce OrbitAll, a geometry- and physics-informed deep learning framework that encodes any molecular system with arbitrary charges, spins, and environmental effects using electronic structure information.