When Do Local Score Models Extrapolate Across Size? A Diagnostic Theory and Benchmark
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Abstract (arXiv)
Scientific generative modeling often requires size transfer, where models trained on small systems are evaluated on larger ones. While translation-invariant architectures enable this evaluation, we show that architectural locality alone does not guarantee stable size extrapolation. Instead, stable extrapolation is governed by the quasi-locality of the Gaussian-smoothed score. Through Tweedie's formula, far-away perturbations can influence local score components via posterior covariance, meaning a local model succeeds only if its receptive field covers the smoothed score's response range. We formalize this mechanism, proving a size-uniform comparison theorem for local marginals under reverse diffusion. We also introduce Finite-Depth Local Flow (FDLF), a white-box diagnostic benchmark with exact scores, densities, and controllable response ranges. Empirically, we validate the interplay between spatial mixing, smoothed-score quasi-locality, and model receptive fields. Under spatial mixing, the smoothed score remains quasi-local relative to the receptive field, enabling stable extrapolation. Conversely, when spatial mixing weakens, the score's locality rapidly degrades, causing size transfer to fail.
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References · 19
- 2020Denoising Diffusion Probabilistic Modelscited by 20,851
- 2020Score-Based Generative Modeling through Stochastic Differential Equationscited by 8,964
- 2015Deep Unsupervised Learning using Nonequilibrium Thermodynamicscited by 7,005
- 2019Generative Modeling by Estimating Gradients of the Data Distributioncited by 4,067
- 2017Neural Message Passing for Quantum Chemistrycited by 3,460
- 2020Fourier Neural Operator for Parametric Partial Differential Equationscited by 2,806
- 2015Variational Inference with Normalizing Flowscited by 2,161
- 2016Density estimation using Real NVPcited by 2,029
- 2019DeepONet: Learning nonlinear operators for identifying differential equations based on the universal approximation theorem of operatorscited by 1,965
- 2019Normalizing Flows for Probabilistic Modeling and Inferencecited by 1,315
- 2021E(n) Equivariant Graph Neural Networkscited by 951
- 2020Learning to Simulate Complex Physics with Graph Networkscited by 867
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- 2017SchNet: A continuous-filter convolutional neural network for modeling quantum interactionscited by 569
- 2022GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generationcited by 511
- 2022Sampling is as easy as learning the score: theory for diffusion models with minimal data assumptionscited by 440
- 2022Torsional Diffusion for Molecular Conformer Generationcited by 262
- 2022Convergence for score-based generative modeling with polynomial complexitycited by 176
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