An Invariant Compiler for Neural ODEs in AI-Accelerated Scientific Simulation

Neural ordinary differential equations (Neural ODEs) often fit training trajectories while generalizing poorly to unseen initial conditions and long horizons. We propose MPINeuralODE, which combines a soft physics-informed residual with a Multiple-Initial-Condition (MIC) multiple-shooting curriculum whose ingredients are structurally complementary: the physics term anchors the vector-field magnitude on the support that MIC enlarges. We evaluate along three axes: out-of-sample error, long-horizon stability, and Hamiltonian drift, which together expose whether the learned dynamics recover the underlying vector field. On Lotka-Volterra, MPINeuralODE achieves the lowest out-of-sample and long-horizon MSE among data-driven methods, with a 24% reduction over the baseline Neural ODE, while essentially matching the PINN ablation on Hamiltonian drift.

We introduce a technique that enables Neural-ODEs to approximate arbitrary velocity fields with a priori planted fixed-points. Specifically, a recipe is given to explicitly accommodate for a finite collection of points in the reference multi-dimensional space of the Neural-ODE where the velocity field is exactly equal to zero. In this way, the gradient-based training is rigorously constrained inside the prescribed hypothesis class while leaving the expressive power of the Neural-ODE unaltered. We rigorously prove the universality of the Neural-ODE under any local constraints in the velocity field and give a computationally convenient way of imposing the fixed points. Our method is then tested on two paradigmatic physical models.

Spatiotemporal forecasting in physical systems, such as large-scale traffic networks, requires modeling a dual dynamic: continuous macroscopic rhythms and discrete, unpredictable microscopic shocks. While Neural Ordinary Differential Equations (ODEs) excel at capturing smooth evolution, their inherent Lipschitz continuity constraints inevitably cause severe over-smoothing when confronting abrupt anomalies. Recent physics-informed methods attempt to bypass this by penalizing numerical integration errors to enforce manifold smoothness. However, we mathematically reveal that such rigid regularization inherently triggers gradient conflicts and ``attention collapse,'' stripping the model of its sensitivity to anomalies. To resolve this continuity-shock dilemma, we propose Local Truncation Error-Guided Neural ODEs (LTE-ODE). Rather than treating numerical error as a nuisance to be eliminated, we innovatively repurpose the Local Truncation Error (LTE) as an unsupervised forward inductive bias. By mapping the LTE into a dynamic spatial attention mask, our architecture gracefully preserves high-precision continuous ODE evolution in stable regions, while adaptively triggering a discrete compensation branch exclusively at shock points. Trained purely end-to-end without manifold penalties, LTE-ODE achieves state-of-the-art performance on multiple large-scale benchmarks, exhibiting exceptional robustness against highly non-linear fluctuations. Furthermore, our ablation on integration steps demonstrates high deployment flexibility, allowing the model to seamlessly adapt to varying hardware memory constraints in real-world applications.