arXiv Machine Learning By Rahul Khorana, Marcus Noack, Jin Qian

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

Read the original on arXiv Machine Learning →

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.

Summary generated by The Flow from the publisher's feed. The full article lives at arXiv Machine Learning.

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