# A Physics-Chemistry-Informed Neural Network (PCINN) for Real-Time Spatial-ALD Coverage Prediction and Reliable Kinetics Inversion

arXiv: https://arxiv.org/abs/2608.00212 · HTML: https://mlsanity.com/paper/2608.00212/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 10 of its 43 references that are in the map.
- First posted on arXiv 31 Jul 2026.

## Builds on (most cited first, 10 of 10)

- [Neural Ordinary Differential Equations](https://mlsanity.com/paper/1806.07366/) (2018)
- [Sigmoid-Weighted Linear Units for Neural Network Function Approximation in Reinforcement Learning](https://mlsanity.com/paper/1702.03118/) (2017)
- [When and why PINNs fail to train: A neural tangent kernel perspective](https://mlsanity.com/paper/2007.14527/) (2020)
- [DeepXDE: A deep learning library for solving differential equations](https://mlsanity.com/paper/1907.04502/) (2019)
- [Physics-informed neural networks (PINNs) for fluid mechanics: A review](https://mlsanity.com/paper/2105.09506/) (2021)
- [Universal Differential Equations for Scientific Machine Learning](https://mlsanity.com/paper/2001.04385/) (2020)
- [hp-VPINNs: Variational Physics-Informed Neural Networks With Domain Decomposition](https://mlsanity.com/paper/2003.05385/) (2020)
- [Deep Hidden Physics Models: Deep Learning of Nonlinear Partial Differential Equations](https://mlsanity.com/paper/1801.06637/) (2018)
- [ChemNODE: A Neural Ordinary Differential Equations Approach for Chemical Kinetics Solvers](https://mlsanity.com/paper/2101.04749/) (2020)
- [On structural and practical identifiability](https://mlsanity.com/paper/2102.05100/) (2021)

## Abstract (arXiv)

Spatial atomic layer deposition (SALD) is a leading atmospheric-pressure, high-throughput route to industrial ALD, but design and control are limited by the cost of predicting surface coverage: high-fidelity CFD is far too slow for operating-window scans, while analytic models miss transport modulation such as the gas curtain. We present a physics-chemistry-informed neural network (PCINN), a hybrid surrogate with CFD-level accuracy at real-time speed: a query returns coverage in about 7 ms, roughly 5x10^4 times faster than a CFD solve, reaching a test R^2_log = 0.998 (leave-one-out R^2_raw = 0.974) from only 30 training cases spanning four orders of magnitude in coverage. The architecture is not a black box: a small network learns only the operating-condition to near-wall concentration closure, while the known surface kinetics is a hard-coded, trainable chemistry layer integrated along the substrate trajectory. This single-scalar bottleneck keeps it accurate under sparse data, interpretable and invertible. We add a full identifiability analysis (Fisher information, profile likelihood). The adsorption energy E_ads and desorption rate k_des are robustly identifiable; k_ads is not separately identifiable at a single temperature (only k_ads*c_wall is). Across four temperatures the prefactor nu and E_ads bind along a weakly identifiable degeneracy valley of slope 0.065 eV/decade, derived analytically as k_B T_eff ln(10) and turned into a reliability diagnostic: a seven-chemistry mismatch matrix shows it is invariant under any single-Arrhenius mismatch and shifts only when a second thermally activated process appears, so a slope departure flags unmodelled site heterogeneity. Data come from simulation with known ground truth inverted by the same kinetic form, so the study verifies pipeline self-consistency and the identifiability boundary, not real parameters.