Abstract:Periodic crystals repeatedly instantiate similar local coordination motifs across translated cells and chemically related structures, but current equivariant atomistic models usually encode these patterns only implicitly in dense edge features. We introduce PaMM, a periodic motif memory that augments the UMA eSCN-MD edge encoder with explicit pair and triplet lookup features. Pair motifs are keyed by $(Z_j, Z_i, b_r)$ and triplet motifs by $(Z_j, Z_i, Z_k, b_\theta)$, hashed into fixed-size tables and fused with the baseline edge representation through lightweight gate-only and affine-equipped variants. We evaluate PaMM in a matched UMA-S OMAT setting and focus on a narrow question: whether explicit motif memory helps at a fixed intermediate training budget. At the 10k-step checkpoint, both PaMM variants improve over the plain baseline; gate-only gives the best energy MAE, while the affine-equipped variant gives the best force MAE. A matched 20k follow-up keeps the same operating-point picture. Aligned controls show that the gain weakens for pair-only, triplet-only, random-bucket, and parameter-matched MLP alternatives, suggesting that the benefit is tied to structured pair/triplet organization rather than generic added capacity. A within-OMAT24 source-family evaluation also shows small but consistent gains across held-out generation families. We therefore make a focused claim: in the studied UMA-S + OMAT regime, explicit pair/ triplet motif memory is a useful inductive bias for periodic atomistic modeling. We do not claim broad cross-dataset transfer, a uniquely preferred fusion variant, or strong scientific interpretability beyond a more inspectable local-structure interface.
| Subjects: | Machine Learning (cs.LG) |
| Cite as: | arXiv:2605.13297 [cs.LG] |
| (or arXiv:2605.13297v1 [cs.LG] for this version) | |
| https://doi.org/10.48550/arXiv.2605.13297 arXiv-issued DOI via DataCite (pending registration) |
Submission history
From: Ryan Dong [view email]
[v1]
Wed, 13 May 2026 10:11:27 UTC (161 KB)