# Predicting the Energy Landscape of Stochastic Dynamical System via Physics-informed Self-supervised Learning

arXiv: https://arxiv.org/abs/2502.16828 · HTML: https://mlsanity.com/paper/2502.16828/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 24 of its 62 references that are in the map.
- First posted on arXiv 24 Feb 2025.

## Builds on (most cited first, 24 of 24)

- [Neural Discrete Representation Learning](https://mlsanity.com/paper/1711.00937/) (2017)
- [Generating Diverse High-Fidelity Images with VQ-VAE-2](https://mlsanity.com/paper/1906.00446/) (2019)
- [GRAND: Graph Neural Diffusion](https://mlsanity.com/paper/2106.10934/) (2021)
- [Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics](https://mlsanity.com/paper/1707.09571/) (2017)
- [VAMPnets: Deep learning of molecular kinetics](https://mlsanity.com/paper/1710.06012/) (2017)
- [UniST: A Prompt-Empowered Universal Model for Urban Spatio-Temporal Prediction](https://mlsanity.com/paper/2402.11838/) (2024)
- [Multiscale Simulations of Complex Systems by Learning their Effective Dynamics](https://mlsanity.com/paper/2006.13431/) (2020)
- [Beltrami Flow and Neural Diffusion on Graphs](https://mlsanity.com/paper/2110.09443/) (2021)
- [SDE-Net: Equipping Deep Neural Networks with Uncertainty Estimates](https://mlsanity.com/paper/2008.10546/) (2020)
- [Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics](https://mlsanity.com/paper/2302.00600/) (2023)
- [Learning Dynamical Systems via Koopman Operator Regression in Reproducing Kernel Hilbert Spaces](https://mlsanity.com/paper/2205.14027/) (2022)
- [Deeptime: a Python library for machine learning dynamical models from time series data](https://mlsanity.com/paper/2110.15013/) (2021)
- [Machine Learning Coarse-Grained Potentials of Protein Thermodynamics](https://mlsanity.com/paper/2212.07492/) (2022)
- [Sharp Spectral Rates for Koopman Operator Learning](https://mlsanity.com/paper/2302.02004/) (2023)
- [Deep Generative Markov State Models](https://mlsanity.com/paper/1805.07601/) (2018)
- [Learning invariant representations of time-homogeneous stochastic dynamical systems](https://mlsanity.com/paper/2307.09912/) (2023)
- [Neural Markov Jump Processes](https://mlsanity.com/paper/2305.19744/) (2023)
- [Social Physics Informed Diffusion Model for Crowd Simulation](https://mlsanity.com/paper/2402.06680/) (2024)
- [Diffusion Transformers as Open-World Spatiotemporal Foundation Models](https://mlsanity.com/paper/2411.12164/) (2024)
- [Latent Representation and Simulation of Markov Processes via Time-Lagged Information Bottleneck](https://mlsanity.com/paper/2309.07200/) (2023)
- [Predicting Long-term Dynamics of Complex Networks via Identifying Skeleton in Hyperbolic Space](https://mlsanity.com/paper/2408.09845/) (2024)
- [Multi-Scale Simulation of Complex Systems: A Perspective of Integrating Knowledge and Data](https://mlsanity.com/paper/2306.10275/) (2023)
- [Learning noise-induced transitions by multi-scaling reservoir computing](https://mlsanity.com/paper/2309.05413/) (2023)
- [A Comprehensive Survey on Artificial Intelligence for Complex Network: Potential, Methodology and Application](https://mlsanity.com/paper/2402.16887/) (2024)

## Abstract (arXiv)

Energy landscapes play a crucial role in shaping dynamics of many real-world complex systems. System evolution is often modeled as particles moving on a landscape under the combined effect of energy-driven drift and noise-induced diffusion, where the energy governs the long-term motion of the particles. Estimating the energy landscape of a system has been a longstanding interdisciplinary challenge, hindered by the high operational costs or the difficulty of obtaining supervisory signals. Therefore, the question of how to infer the energy landscape in the absence of true energy values is critical. In this paper, we propose a physics-informed self-supervised learning method to learn the energy landscape from the evolution trajectories of the system. It first maps the system state from the observation space to a discrete landscape space by an adaptive codebook, and then explicitly integrates energy into the graph neural Fokker-Planck equation, enabling the joint learning of energy estimation and evolution prediction. Experimental results across interdisciplinary systems demonstrate that our estimated energy has a correlation coefficient above 0.9 with the ground truth, and evolution prediction accuracy exceeds the baseline by an average of 17.65%. The code is available at github.com/tsinghua-fib-lab/PESLA.
