arXiv:2611.07695v1 Announce Type: cross Abstract: Most existing equivariant architectures for Hamiltonian prediction propagate features in direct-sum spaces of irreducible spherical tensors, whereas...
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:2608.31045v1 Announce Type: new Abstract: Rotational symmetry is one of the most important structural principles in machine learning on 3D data. In applications ranging from physics and materia...
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: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.
The paper introduces NEMORA, a neural equivariant extension of the Fast Multipole Method designed to capture long‑range tensorial interactions in atomistic machine learning models. NEMORA replaces the FMM’s fixed multipole expansion with learnable equivariant operators that operate on an adaptive spatial hierarchy, enabling many‑body interactions across multiple length scales while preserving physical inductive biases. The method achieves linear time and memory complexity, allowing it to handle systems with hundreds of thousands of atoms and significantly reducing force and energy errors on non‑local benchmarks compared to short‑range backbones.
arXiv:2601. 16622v2 Announce Type: replace-cross Abstract: Equivariant Graph Neural Networks (EGNNs) have become a widely used approach for modeling 3D atomistic systems.
The paper introduces UniTB, a universal, E(3)-equivariant Hamiltonian framework that blends density‑functional tight‑binding priors with deep learning to predict electronic structures efficiently. UniTB corrects a prior Hamiltonian via a mixture‑of‑experts network and a charge‑equilibration head, ensuring physical downstream properties and suppressing spurious states. Trained on over 29,000 crystals, UniTB achieves sub‑meV accuracy, matches DFT predictions for amorphous Ge‑Sb‑Te, and enables rapid screening of more than 16,000 materials for industrial applications.
The paper presents a multitask learning approach that incorporates orbitally resolved semiempirical charges into machine learning interatomic potentials (MLIPs). By training with inexpensive GFN1‑xTB orbital charges, the model reduces energy mean absolute error by 58% compared to energy‑only baselines and needs five times less data to achieve similar performance. The method also outperforms or matches models using costly DFT charges and preserves inference efficiency, offering a scalable way to build accurate, data‑efficient foundation models for complex chemical systems.
arXiv:2609. 21085v1 Announce Type: cross Abstract: Gaussian processes (GPs) provide principled probabilistic predictions while encoding prior knowledge, including equivariances.
arXiv:2505. 19809v3 Announce Type: replace-cross Abstract: In many real-world applications of regression, conditional probability estimation, and uncertainty quantification, exploiting symmetries rooted in physics or geometry can dramatically improve generalization and sample efficiency.