arXiv Machine Learning

Nonlinear Maps Between Irreducible Representations in Graph Neural Networks

The paper introduces a degree‑resolved framework for nonlinear interactions between irreducible representations in graph neural networks, enabling mixing of non‑isomorphic representations that linear equivariant maps cannot achieve. Using this framework, the authors build Specht Triple, a residual module for unordered graph triples, and demonstrate that it reduces aggregate standardised test MSE by 11.05% on a synthetic structural benchmark compared to a parameter‑matched linear baseline. The results highlight irreducible decomposition as a useful inductive bias for nonlinear higher‑order equivariant processing.

arXiv Machine Learning
Aug 19

HyPE-GT: where Graph Transformers meet Hyperbolic Positional Encodings

HyPE-GT introduces a framework that generates learnable hyperbolic positional encodings for Graph Transformers, enabling the capture of complex hierarchical relationships in graph-structured data. Unlike traditional Euclidean encodings, HyPE’s hyperbolic encodings can be selected to suit specific downstream tasks and help mitigate oversmoothing in deep Graph Neural Networks. Experiments on molecular benchmarks and large-scale Open Graph Benchmark datasets demonstrate improved performance, while additional tests on Coauthor and Copurchase networks confirm HyPE’s effectiveness in controlling oversmoothing.

By Kushal Bose, Swagatam Das
arXiv Machine Learning
Jun 5

Separation Power of Equivariant Neural Networks

arXiv:2406. 08966v3 Announce Type: replace Abstract: The separation power of a machine learning model refers to its ability to distinguish between different inputs and is often used as a proxy for its expressivity.

By Marco Pacini, Xiaowen Dong, Bruno Lepri, Gabriele Santin
arXiv Machine Learning
Aug 24

HIP: Hessian Interatomic Potentials without derivatives

arXiv:2509.21624v4 Announce Type: replace Abstract: Molecular Hessians, the second derivatives of the potential energy, are fundamental to many workflows in computational chemistry. Usually, accurate...

By Andreas Burger, Luca Thiede, Nikolaj R{\o}nne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alan Aspuru-Guzik