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
Sep 14

$\text{GSF-}\chi$: Global Stereochemical Fields for Chiral Graph Transformers

The paper introduces GSF-χ, a graph transformer that incorporates global stereochemical fields to handle chiral molecules. Unlike traditional models that focus on a single atom, GSF-χ modulates all pairwise interactions using stereogenic units, producing a reflection‑even phase field and a handedness pseudoscalar that guide relative rotations in latent query–key blocks. The authors prove the operator’s even–odd decomposition and demonstrate that GSF-χ improves central‑ECD, axial Rotation, and Symbol metrics over strong baselines, while maintaining enantiomer‑pair consistency through a C₂ projection.

By Jiaqing Xie, Yuxin Wang, Xipeng Qiu
arXiv Machine Learning
Sep 21

Certified Topological Interaction in Neural Representations: Exact Tests and the Statistic They Require

The paper introduces the Intersection Euler Characteristic Profile, a topological metric for measuring class overlap in neural representations, and provides exact permutation and sign‑flip tests to assess disentanglement across layers. Using this statistic, the authors analyze 111 networks and 52,650 measurements, finding that disentanglement is depth‑graded, occurs early, and is influenced by training choices such as augmentation and weight decay. The study also demonstrates that the unnormalized mass of the profile predicts test accuracy, while the dimensionless quotient does not outperform simple linear probes.

By Sushovan Majhi
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