arXiv:2605.13297cs.LG2026-05

显式记忆周期性原子结构模式,提升模型对局部构型的捕捉能力。

PaMM: Periodic Motif Memory for Atomistic Models with an Explicit Local-Structure Interface

论文配图:PaMM: Periodic Motif Memory for Atomistic Models with an Explicit Local-Structure Interface
图 1 · 摘自论文原文
  • 用键和三体配位模式的哈希表显式存储局部结构特征
  • 10k步训练时能量误差降低,力预测精度提升,20k步结果稳定
  • 适合需要精确建模周期性晶体的原子级模拟研究者

周期性晶体在晶格平移单元中重复出现相似的局部配位模式,但现有等变原子模型通常仅隐式编码这些模式。本文提出PaMM,通过显式配位模式记忆增强UMA eSCN-MD边编码器,以$(Z_j, Z_i, b_r)$为键存储成对模式,$(Z_j, Z_i, Z_k, b_θ)$为键存储三体模式,哈希至固定大小表中,并通过轻量门控与仿射变体融合到基线边表示。在匹配的UMA-S OMAT设置下评估,固定训练预算(10k步)时,两种PaMM变体均优于基线;门控变体能量MAE最优,仿射变体力MAE最优。20k步跟进实验保持相同趋势。对照实验显示,仅成对、仅三体、随机桶或参数匹配的MLP方案增益减弱,表明优势源于结构化配位组织而非通用容量。跨源族测试也显示小而稳定的性能提升。因此,在所研究的UMA-S+OMAT范式下,显式成对/三体模式记忆是有效的归纳偏置,不主张跨数据集泛化或解释性强,仅提供更可检视的局部结构接口。

原文摘要 · Abstract (English)

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 $(Z_j, Z_i, Z_k, b_θ)$, 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.

原子模型周期结构显式记忆配位模式

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