# SPIEDiff: robust learning of long-time macroscopic dynamics from short-time particle simulations with quantified epistemic uncertainty

arXiv: https://arxiv.org/abs/2505.13501 · HTML: https://mlsanity.com/paper/2505.13501/

## Key facts

- Cited by 2 papers in the map (data through 14 Oct 2026).
- Placed in Diffusion foundations and sampling, one of 14 directions in Diffusion models.
- Builds on 26 of its 50 references that are in the map.
- First posted on arXiv 16 May 2025.

## Placed in

- Diffusion models / [Diffusion foundations and sampling](https://mlsanity.com/diffusion/diffusion-foundations-and-sampling/)

## Builds on (most cited first, 26 of 26)

- [Denoising Diffusion Probabilistic Models](https://mlsanity.com/paper/2006.11239/) (2020)
- [Distilling the Knowledge in a Neural Network](https://mlsanity.com/paper/1503.02531/) (2015)
- [Denoising Diffusion Implicit Models](https://mlsanity.com/paper/2010.02502/) (2020)
- [Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning](https://mlsanity.com/paper/1506.02142/) (2015)
- [Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles](https://mlsanity.com/paper/1612.01474/) (2016)
- [When and why PINNs fail to train: A neural tangent kernel perspective](https://mlsanity.com/paper/2007.14527/) (2020)
- [Deep Ensembles: A Loss Landscape Perspective](https://mlsanity.com/paper/1912.02757/) (2019)
- [B-PINNs: Bayesian Physics-Informed Neural Networks for Forward and Inverse PDE Problems with Noisy Data](https://mlsanity.com/paper/2003.06097/) (2020)
- [Quantifying total uncertainty in physics-informed neural networks for solving forward and inverse stochastic problems](https://mlsanity.com/paper/1809.08327/) (2018)
- [Adversarial Uncertainty Quantification in Physics-Informed Neural Networks](https://mlsanity.com/paper/1811.04026/) (2018)
- [Epistemic Neural Networks](https://mlsanity.com/paper/2107.08924/) (2021)
- [Structure-preserving neural networks](https://mlsanity.com/paper/2004.04653/) (2020)
- [Machine learning structure preserving brackets for forecasting irreversible processes](https://mlsanity.com/paper/2106.12619/) (2021)
- [GFINNs: GENERIC Formalism Informed Neural Networks for Deterministic and Stochastic Dynamical Systems](https://mlsanity.com/paper/2109.00092/) (2021)
- [Tutorial on Diffusion Models for Imaging and Vision](https://mlsanity.com/paper/2403.18103/) (2024)
- [Learning effective stochastic differential equations from microscopic simulations: linking stochastic numerics to deep learning](https://mlsanity.com/paper/2106.09004/) (2021)
- [From Predictions to Decisions: The Importance of Joint Predictive Distributions](https://mlsanity.com/paper/2107.09224/) (2021)
- [The Neural Testbed: Evaluating Joint Predictions](https://mlsanity.com/paper/2110.04629/) (2021)
- [PID-GAN: A GAN Framework based on a Physics-informed Discriminator for Uncertainty Quantification with Physics](https://mlsanity.com/paper/2106.02993/) (2021)
- [PI-VAE: Physics-Informed Variational Auto-Encoder for stochastic differential equations](https://mlsanity.com/paper/2203.11363/) (2022)
- [Efficiently Parameterized Neural Metriplectic Systems](https://mlsanity.com/paper/2405.16305/) (2024)
- [The Curious Case of Convex Neural Networks](https://mlsanity.com/paper/2006.05103/) (2020)
- [Wasserstein Generative Adversarial Uncertainty Quantification in Physics-Informed Neural Networks](https://mlsanity.com/paper/2108.13054/) (2021)
- [Physics-Informed Polynomial Chaos Expansions](https://mlsanity.com/paper/2309.01697/) (2023)
- [Composite Bayesian Optimization In Function Spaces Using NEON -- Neural Epistemic Operator Networks](https://mlsanity.com/paper/2404.03099/) (2024)
- [E-PINNs: Epistemic Physics-Informed Neural Networks](https://mlsanity.com/paper/2503.19333/) (2025)

## Built on by (most cited first, 2 of 2)

- [Nonlinear GENERIC-Embedded Neural Networks (N-GENNs): Learning GENERIC dynamics with non-quadratic dissipation potentials](https://mlsanity.com/paper/2605.09058/) (2026)
- [Structure-preserving uncertainty quantification for GENERIC dynamics](https://mlsanity.com/paper/2608.12624/) (2026)

## Abstract (arXiv)

The data-driven discovery of long-time macroscopic dynamics and thermodynamics of dissipative systems with particle fidelity is hampered by significant obstacles. These include the strong time-scale limitations inherent to particle simulations, the non-uniqueness of the thermodynamic potentials and operators from given macroscopic dynamics, and the need for efficient uncertainty quantification. This paper introduces Statistical-Physics Informed Epistemic Diffusion Models (SPIEDiff), a machine learning framework designed to overcome these limitations in the context of purely dissipative systems by leveraging statistical physics, conditional diffusion models, and epinets. We evaluate the proposed framework on stochastic Arrhenius particle processes and demonstrate that SPIEDiff can accurately uncover both thermodynamics and kinetics, while enabling reliable long-time macroscopic predictions using only short-time particle simulation data. SPIEDiff can deliver accurate predictions with quantified uncertainty in minutes, drastically reducing the computational demand compared to direct particle simulations, which would take days or years in the examples considered. Overall, SPIEDiff offers a robust and trustworthy pathway for the data-driven discovery of thermodynamic models.