Excluding the Target Domain Improves Extrapolation: Deconfounded Hierarchical Physics Constraints

Reliable extrapolation remains a central challenge for generative models in computational physics, because models trained over finite ranges of time, parameters, or geometries may produce physically inconsistent predictions outside the training distribution. We introduce a least-action-principle-guided diffusion, LAPG, a framework that promotes physical consistency during inference rather than relying solely on constraints imposed during training. The method combines a conditional score-based diffusion model with an action-derived physical guidance score. In the first stage, the learned score model generates an in-distribution proposal; in the second, an action-based variational prior refines this proposal toward the target out-of-distribution condition. This formulation turns the principle of least action into a differentiable inference-time correction mechanism and provides an alternative to pointwise residual penalties that often require empirical loss balancing. We evaluate LAPG on representative ordinary- and partial-differential-equation systems, including free fall, conservative and dissipative spring-mass dynamics, interacting point vortices, and potential flow over parameterized airfoils. In temporal, parameter, and geometric extrapolation tests, LAPG reduces phase drift, preserves dissipative decay, captures vortex motion, and improves the lift response of airfoil flows compared with training-time physics-informed baselines.

A model generalizes outside its training distribution only when it computes a representation structurally equivalent to the generating mechanism, not an approximation fitted to it. Such equivalence is necessary for exactness in and out of distribution, and extrapolation is governed by this exactness at inference, whatever its realization. Tensor Logic shows this: a zero-temperature contraction is equivalent to discrete logic, deducing in place with no artefact extracted, its tensors Boolean, its embeddings orthonormal, only its arithmetic continuous. Lacking infinite recursion it reaches Datalog, not Prolog, and though exact over closed domains it needs external memory to bind a novel entity. The criterion needs neither a discrete representation nor an extracted expression, and constrains inference, not training: an exact marginal in $[0,1]$ passes, a Neural Network thresholded to a hard label does not. Logic Tensor Networks fail it, while differentiable ILP and Tensor Logic at $T=0$ pass. Piecewise-affine extrapolation divergence and an inability to bind novel entities are two faces of a shortfall in exact representability. For hybrid architectures, a propagation rule follows: the output inherits the bounds of every fitted estimator on its path, explaining which axes fail in equivariant models and the ARC-AGI induction/transduction split. Only an exact hypothesis class certifies what the training data leave underdetermined: on a law-derived partition it finds the $56.3\%$ of distant queries that are answerable, which ensembles meet with false confidence and distance metrics rank backwards. Common inductive biases, from symmetries to memory, reach exactness only because humans inject them, an argument for inducing exact representations rather than fitting surrogates whose residuals, even at the arithmetic floor in training, diverge outside the data and compound under composition.

Machine learning models used in engineering are typically trained within limited operating ranges, yet reliable predictions are often required beyond these domains. Consequently, the primary challenge is extrapolation rather than interpolation. Rigorous validation is hindered by the scarcity of data outside the training range. To address this limitation, a novel extrapolation framework is integrated with established machine learning architectures to enable accurate and physically consistent predictions beyond the training domain. The framework is established by systematically evaluating two physics-guided architectures: a Bidirectional Long Short-Term Memory (BiLSTM) network and a Physics-Informed Neural Network (PINN). A classical one-dimensional transient diffusion problem is adopted as a benchmark because its exact analytical solution provides unlimited, reliable data across the spatio-temporal domain, enabling rigorous quantitative validation. The problem is particularly challenging because the solution evolves from an initial singularity through a strongly nonlinear transient regime before approaching a steady-state linear profile. When training data are confined to an intermediate portion of this evolution, backward extrapolation toward the singularity becomes especially demanding. To improve reliability, physics-guided coordinate transformations, boundary-aware learning strategies, and stability-enhancing temporal marching are incorporated. Extrapolation is evaluated using a train-predict-validate-extend strategy, in which validated predictions are recursively added to the training set to progressively extend the prediction horizon. The results demonstrate accurate and physically consistent predictions beyond the training domain, highlighting the framework's potential for engineering applications where data availability is limited.