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:2512. 16882v2 Announce Type: replace-cross Abstract: Machine learning interatomic potentials (MLIPs) have brought substantial gains in the extrapolation capability in computational chemistry.
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: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:2606. 29584v1 Announce Type: cross Abstract: $\mathrm{Cl}(3,0)$ interatomic potentials, despite their algebraic elegance, predict force magnitudes accurately but force directions poorly.
arXiv:2607. 06634v1 Announce Type: new Abstract: Compact networks built from Clifford algebra Cl(3,0) primitives are exactly SO(3)-equivariant and learn synthetic 3D vector laws from few samples.
arXiv:2608.23571v1 Announce Type: new Abstract: Equivariant message-passing networks are the standard model for molecular property and interatomic-potential prediction, and recent work predicts the e...
arXiv:2609. 21085v1 Announce Type: cross Abstract: Gaussian processes (GPs) provide principled probabilistic predictions while encoding prior knowledge, including equivariances.
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:2607. 05736v1 Announce Type: new Abstract: Molecular property prediction often relies on isolated data modalities, where continuous 3D graph neural networks (GNNs) struggle to efficiently capture long-range topological dependencies and exact macroscopic heuristics.
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:2607. 19519v1 Announce Type: cross Abstract: Most 3D properties relevant to molecular design, including free energies and shape descriptors, are $\textit{expectations}$ over the Boltzmann distribution over 3D configurations of a molecular graph.
BranchIP introduces a single-model framework that learns adaptive tensor product computation for equivariant machine learning interatomic potentials (MLIPs). Using a novel distillation loss, it achieves up to 2.4× speed‑up and 2.6× memory reduction across model sizes while preserving physical fidelity. The adaptive computation also offers interpretability by indicating which interactions require deeper processing and how depth correlates with chemical complexity and dynamics.