Differentiable Chemistry in PINNs for Solving Parameterized and Stiff Reaction Systems

From neural ODEs to continuous-time machine learning, differentiable solvers allow physics, optimization, and simulation to become trainable components within deep learning systems. This has opened the path to a new generation of deep learning frameworks for scientific computing, with many promising applications still emerging. In this paper, we integrate a differentiable chemistry solver into a modified physics-informed neural network to solve parameterized reaction systems that are inherently stiff. The proposed framework introduces several key components required to overcome limitations of standard physics-informed neural networks. These include a differentiable chemistry solver, a network architecture for parameterized solutions, and residual weighting tailored to stiff reactions. We evaluate the framework on a set of differential equations related to hydrogen combustion, which include initial/boundary value problems, inverse parameter identification, and a parameterized partial differential equation. Our results highlight the ability of the proposed approach to extend physics-informed neural networks to stiff chemical systems that were previously inaccessible.

Gradient Scaling Effects in Adaptive Spectral PINNs for Stiff Nonlinear ODEs

Physics-Informed Neural Networks (PINNs) often struggle to train reliably on stiff and oscillatory dynamical systems due to poor optimization conditioning. While prior work has emphasized representational remedies such as spectral parameterizations, the optimization implications of initial-condition (IC) embeddings in adaptive spectral PINNs have not been well characterized. In this work, we show that the choice of IC gating function induces explicit time-dependent gradient scaling, which interacts with spectral representations during training. Using a nonlinear stiff spring-pendulum ODE as a controlled benchmark, we compare exponential and linear IC gates in combination with fixed and adaptive Fourier spectral trunks. We observe stiffness-dependent changes in relative dominance for adaptive PINNs: at moderate stiffness ($k=20$), exponential gating often yields lower error but exhibits heterogeneous behavior across random seeds, whereas at higher stiffness ($k=60$), linear gating becomes preferable, with additional reversals observed at larger $k$. These trends hold for both relative $L^2$ error and maximum pointwise error and are confirmed by paired Wilcoxon signed-rank tests with Holm correction. Overall, our results demonstrate that IC embeddings are not a neutral design choice in PINNs: the induced gradient scaling materially shapes optimization conditioning in stiff regimes, with distinct sensitivity patterns in baseline and adaptive spectral models.