arXiv:2506. 09398v4 Announce Type: replace Abstract: We consider the task of predicting Hamiltonian matrices to accelerate electronic structure calculations, which plays an important role in physics, chemistry, and materials science.
arXiv:2606. 28911v1 Announce Type: new Abstract: Machine-learned (ML) operator models can be trained to predict density functional theory (DFT) Hamiltonian/density matrices at significantly reduced computational cost, thus extending electronic-structure calculations to previously unfeasible scales.
arXiv:2512. 16882v2 Announce Type: replace-cross Abstract: Machine learning interatomic potentials (MLIPs) have brought substantial gains in the extrapolation capability in computational chemistry.
arXiv:2607. 10664v1 Announce Type: cross Abstract: In this paper, we provide a systematic investigation of SO(2) theory to machine learning interatomic potentials (MLIPs) and identify the limitations of conventional SO(2) Linear architectures relative to SO(3) Clebsch-Gordan Tensor Products (CGTP).
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:2509. 21624v3 Announce Type: replace Abstract: Fundamental tasks in computational chemistry, from transition state search to vibrational analysis, rely on molecular Hessians, which are the second derivatives of the potential energy.
arXiv:2601. 16622v2 Announce Type: replace-cross Abstract: Equivariant Graph Neural Networks (EGNNs) have become a widely used approach for modeling 3D atomistic systems.
arXiv:2608. 11911v1 Announce Type: cross Abstract: A central promise of useful quantum advantage is the ability to compute ground states of Hamiltonian systems beyond the reach of classical simulation methods.
arXiv:2502. 09928v2 Announce Type: replace-cross Abstract: Originating in quantum physics, tensor networks (TNs) have been widely adopted as exponential machines and parametric decomposers for recognition tasks.
arXiv:2603. 08630v2 Announce Type: replace Abstract: We derive integral formulas that simplify the Vector Signal Tensor Product recently introduced by Xie et al.
arXiv:2604. 20308v2 Announce Type: replace Abstract: Graph neural networks face two fundamental challenges rooted in the linear structure of Euclidean vector spaces: (1) Current architectures represent geometry through vectors (directions, gradients), yet many tasks require matrix-valued representations that capture relationships between directions-such as how atomic orientations covary in a molecule.
arXiv:2607. 29158v1 Announce Type: cross Abstract: We introduce implicit machine learning force fields (I-MLFFs), which replace explicit stacks of neural network layers with self-consistent fixed-point equations.
arXiv:2606. 30358v1 Announce Type: cross Abstract: We design an algorithm for learning the coefficients of an $n$-qubit constant-local Lindbladian to $\varepsilon$ error with $O(g d^2 \log(n) / \varepsilon^2)$ total evolution time, where $g$ is the single-site energy and $d$ is the (approximate) degree of the interaction graph.