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.
By Can Polat, Erchin Serpedin, Mustafa Kurban, Hasan Kurban
arXiv:2605. 20440v2 Announce Type: replace Abstract: Symmetry is central to the physical sciences, yet machine learning usually captures it only approximately, leaving a residual per-step equivariance error $\varepsilon$ that compounds with depth $M$ as $M\varepsilon$, whereas exact equivariance holds at unbounded depth; we demonstrate this divergence at fourteen orders of magnitude.
By Paulina Hoyos, Shashanka Ubaru, Dongsung Huh, Vasileios Kalantzis, Kenneth L. Clarkson, Misha Kilmer, Haim Avron, Lior Horesh
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).
By Chenxing Liang, Yuchao Lin, Andrii Kryvenko, Wendi Yu, Chuan Li, Jianwen Xie, Xiaofeng Qian, Shuiwang Ji
arXiv:2606. 31856v1 Announce Type: new Abstract: We study layered models, including feedforward networks, ResNets, and transformers, by limiting each layer to a width of $d = 3$, i.
By Junyu Ren, Lek-Heng Lim
arXiv:2607. 15536v1 Announce Type: cross Abstract: 3D Gaussian Splatting (3DGS) captures scenes by coupling explicit geometry (position, covariance) with view-dependent photometry (Spherical Harmonics).
By Chankyo Kim, Maani Ghaffari
arXiv:2608. 12010v1 Announce Type: new Abstract: Equivariant Neural Networks (ENNs) have empowered numerous applications in scientific fields.
By Ning Lin, Jiacheng Cen, Anyi Li, Wenbing Huang, Hao Sun
Equivariant Neural Networks (ENNs) have empowered numerous applications in scientific fields. Despite their remarkable capacity for representing geometric structures, ENNs suffer from degraded expressivity when processing symmetric inputs: the output representations are invariant to transformations that extend beyond the input's symmetries.
arXiv:2507. 11688v4 Announce Type: replace Abstract: Contemporary large models often exhibit behaviors suggesting the presence of low-level primitives that compose into modules with richer functionality, but these fundamental building blocks remain poorly understood.
By Travis Pence, Daisuke Yamada, Vikas Singh
arXiv:2512. 16882v2 Announce Type: replace-cross Abstract: Machine learning interatomic potentials (MLIPs) have brought substantial gains in the extrapolation capability in computational chemistry.
By Zemin Xu, Chenyu Wu, Wenbo Xie, P. Hu
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.
By Haiyang Yu, Yuchao Lin, Xuan Zhang, Xiaofeng Qian, Shuiwang Ji
arXiv:2601. 09173v5 Announce Type: replace Abstract: Representational similarity analysis and related methods compare the internal geometries of neural networks, but they measure only alignment between spaces, leaving a blind spot -- whether a representation's structure is reliably recoverable, not merely similar.
By Prashant C. Raju
arXiv:2601. 16622v2 Announce Type: replace-cross Abstract: Equivariant Graph Neural Networks (EGNNs) have become a widely used approach for modeling 3D atomistic systems.
By Lin Huang, Chengxiang Huang, Ziang Wang, Yiyue Du, Chu Wang, Haocheng Lu, Yunyang Li, Xiaoli Liu, Arthur Jiang, Jia Zhang