Papers for

material simulation engineers

Papers whose findings have a practical use for this group, as judged from the abstract. Open a paper to read what it means in practice.

Neural constitutive learning enables flexible reaction diffusion system modeling

Neural Constitutive Learning for Generalized Reaction-Diffusion Systems

Abstract: Generalized reaction-diffusion systems encompass diverse transport mechanisms and coupled reaction kinetics. A central question for neural PDE solvers is what should be learned so that a common interface can accommodate phase-field and degenerate transport, local reactions, and multispecies coupling. We propose the Neural Constitutive Laws--Mass-Compression-Transport (NCL-MCT) Solver, which learns PDE-specific constitutive responses while retaining temporal evolution in a shared MCT integrator. Transport is represented through mobility and thermodynamic driving force, and reaction through relative reaction rates. These constitutive responses depend on the current density rather than explicitly on the initial condition or elapsed time, motivating their reuse across different initial conditions and time horizons. The same interface supports velocity-data supervision and known-law supervision, neither of which requires time integration during training. When constitutive laws are known, supervision can be evaluated on independently sampled density fields, enabling trajectory-free constitutive learning without generating solution trajectories. Across seven systems, separately trained constitutive modules share the same interface and MCT integrator and achieve relative rollout $L^2$ errors of $10^{-4}$ to $10^{-2}$. Tests with unseen initial-condition families and an extended time horizon assess reuse beyond training conditions, while separate experiments demonstrate trajectory-free constitutive learning. These results support constitutive responses as an effective learning target for a shared neural PDE framework.

Tue 29 SeptMachine Learning
The gist
Modeling chemical and physical processes often requires solving complex equations that describe how substances move and react over time. The authors propose a new approach that teaches a neural network to learn the underlying rules (constituent laws) governing these processes, instead of the full solution paths. This method lets the model apply what it learns to new starting conditions and longer time periods without retraining. Their tests show it works well across various systems, enabling faster and more general predictions.
Open → 2609.37113v1