arXiv Machine Learning

Polyatomic Complexes: A topologically-informed learning representation for atomistic systems

arXiv:2409. 15600v3 Announce Type: replace Abstract: A representation of a molecule or material should be invariant to the symmetries of physics, unique, continuous, efficient and general.

arXiv Machine Learning
Jul 30

Exact Symmetry as Algebra: A Machine-Verified Tensor Calculus that Enforces Physical Selection Rules

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 Machine Learning
Jul 14

Eigenbasis-Independent Learnable Spectral Positional Encodings for Directed Graphs via Hermitian Block Krylov Subspaces

arXiv:2607. 07032v2 Announce Type: replace Abstract: Spectral positional encodings (PEs) for \emph{directed} graphs face two obstacles: magnetic Laplacians require an $O(n^3)$ Hermitian eigendecomposition per potential, and their complex eigenvectors are defined only up to unitary gauge, which prior work handles with basis-invariant architectures.

By Jiaqing Xie, Yuxin Wang
arXiv Machine Learning
Jul 9

Gauge-Invariant Learnable Spectral Positional Encodings for Directed Graphs via Hermitian Block Krylov Subspaces

arXiv:2607. 07032v1 Announce Type: new Abstract: Spectral positional encodings (PEs) for \emph{directed} graphs face two obstacles: magnetic Laplacians require an $O(n^3)$ Hermitian eigendecomposition per potential, and their complex eigenvectors are defined only up to unitary gauge, which prior work handles with basis-invariant architectures.

By Jiaqing Xie, Yuxin Wang
Hugging Face Trending Papers
Aug 12

Reducing Symmetry Increase in Equivariant Neural Networks

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 Machine Learning
Jul 28

Beyond ICA: Identifiability by Symmetry Breaking

arXiv:2607. 23182v1 Announce Type: cross Abstract: We prove the identifiability of deep generative models (DGMs) with piecewise-affine (PWA) decoders and Gaussian mixture model (GMM) priors, in a purely unsupervised setting.

By Pengzhou Wu