神经网络能学会物理守恒量吗?实验发现,只有结合时间一致性与初始能量对齐才能可靠识别能量。
Prediction Is Not Physics: Learning and Evaluating Conserved Quantities in Neural Simulators

- 设计黑盒网络结合时间一致性与初始能量对齐来发现守恒量
- 在无噪声数据上,结构化模型能量拟合 $R^2\geq0.9999$,黑盒网络 $R^2\geq0.996$
- 噪声下黑盒网络更鲁棒,但多项式模型依赖训练时长与数据量
基于哈密顿轨迹训练的扩散模型虽可实现滚动预测均方误差接近 $10^{-3}$,但其能量随时间的标准差比真实值大 7500 至 36000 倍,表明未能保持守恒律。这引发核心问题:神经网络能否从物理轨迹中学习或识别全局守恒量?我们在抛体运动、单摆和弹簧-质量系统三类哈密顿系统上进行研究,采用结构化 $T(v)+V(q)$ 能量模型、黑盒守恒量发现网络(CDN)、多项式 CDN 及条件扩散基线。结构化模型在干净数据上能量拟合 $R^2 \geq 0.9999$;黑盒 CDN 在引入时间一致性与 $\lambda_{\mathrm{align}}=0.2$ 的初始能量对齐损失时,$R^2 \geq 0.996$;当 $\lambda_{\mathrm{align}}=0$ 时,其在单摆和弹簧-质量系统上 $R^2 < 10^{-3}$,说明仅靠时间一致性无法可靠识别真实能量。在 $1\%$ 高斯噪声下,CDN 在抛体与弹簧-质量系统上优于结构化模型,表明其对噪声更具鲁棒性。但多项式 CDN 对训练配置敏感:在单摆系统上,短训练周期下 $R^2=0.78$,延长训练时间与增加数据后提升至 $R^2=0.9998$,无论是否有噪声。
原文摘要 · Abstract (English)
A diffusion model trained on Hamiltonian trajectories can achieve rollout MSE near $10^{-3}$, but the standard deviation of its energy over time is between 7500 and 36000 times larger than the ground-truth energy standard deviation, indicating a failure to preserve conservation laws. This gap motivates our central question of whether neural networks can learn or select globally conserved quantities from physical trajectories. We investigate this across three Hamiltonian systems: projectile motion, pendulum, and spring-mass. We use a structured $T(v)+V(q)$ energy model, a black-box Conservation Discovery Network (CDN), a polynomial CDN, and a conditional diffusion baseline. The structured network reaches $R^2 \geq 0.9999$ against analytical energy on clean data, while the black-box CDN reaches $R^2 \geq 0.996$ when trained with temporal consistency plus a small alignment loss to analytical energy at $t=0$ ($λ_{\mathrm{align}}=0.2$). With $λ_{\mathrm{align}}=0$, CDN Pearson $R^2$ collapses on pendulum and spring-mass ($< 10^{-3}$), showing that temporal consistency alone is not enough to reliably identify the true energy. Under $1\%$ additive Gaussian noise, the CDN outperforms the structured model on the projectile and spring-mass systems, suggesting that the CDN may be more robust to noisy inputs in this setting. However, the polynomial CDN is sensitive to training configuration: it achieves $R^2=0.78$ under a short training schedule on the pendulum system, but reaches $R^2=0.9998$ with more training time and data, regardless of whether noise is added.
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