Quick Navigation
Topics
Quantum Machine Learning
Quantum Foundations
A single design choice determines whether machine learning models of materials make physically impossible predictions
arXiv
Authors: Can Polat, Mustafa Kurban, Erchin Serpedin, Hasan Kurban
Year
2026
Paper ID
76656
Status
Preprint
Abstract Read
~2 min
Abstract Words
187
Citations
N/A
Abstract
Machine-learned models are replacing first-principles calculations across materials discovery, and physical symmetry is the central guarantee built into them. The debate over how much symmetry to hard-wire rather than learn has run on rotations, where a symmetry error is an approximation error. Some constraints are exact: symmetry forces certain property tensors to exactly zero, so a nonzero prediction is physically impossible rather than inaccurate. Here we show that whether a model can make such predictions is decided before training by one rarely reported design bit, whether its features carry parity labels, and derive a criterion, the parity gap, that computes from group theory alone which properties and crystals are exposed. Across matched architecture pairs differing only in that bit, evaluated on two thousand centrosymmetric crystals whose piezoelectric tensor must vanish, parity-labelled arms sit at the floating-point floor while rotation-only arms predict forbidden responses on 90-96% of crystals, six orders of magnitude apart, at no accuracy cost. Training on explicit zeros does not recover exactness, and a head on a frozen universal potential inherits its backbone's symmetry group. One reflection at random initialization verifies the label in seconds.
Why This Paper Matters
- This paper contributes to the Quantum Machine Learning research area in the Quantum Articles archive.
- It adds a 2026 reference point for readers tracking recent quantum research.
- Machine-learned models are replacing first-principles calculations across materials discovery, and physical symmetry is the central guarantee built into them.
Paper Tools
Become a member to use research tools
Sign in to open papers, visit source links, share, cite, compare, copy DOI links, request category corrections, and build your reading list.
Show Paper arXiv Publisher Share
Cite This Paper
Copy URL
Compare
Copy DOI Add to Reading List
Category Correction Request
Category Correction Request
Help us improve classification quality by proposing a better category. Every request is reviewed by an admin.
Sign in to submit a category correction request for this paper.
Log In to SubmitReferences & Citation Signals
Community Reactions
Quick sentiment from readers on this paper.
Score:
0
Likes: 0
Dislikes: 0
Sign in to react to this paper.
Discussion & Reviews (Moderated)
Average Rating: 0.0 / 5 (0 ratings)
No written reviews yet.