Embedding Linear Equality Constraints in Probabilistic Neural Networks for Dynamic Modelling
Authors: Matthew Marsh, Benoit Chachuat, Antonio del Rio Chanona
Organizations: The Sargent Centre for Process Systems Engineering, Department of Chemical Engineering, Imperial College London, UK
Abstract
Machine learning models are increasingly used to model chemical process systems, yet they often lack principled uncertainty quantification and mechanisms to enforce physical constraints. We propose a probabilistic neural network framework that guarantees satisfaction of linear equality constraints within a given tolerance, while capturing aleatoric uncertainty. Compared to state-of-the-art methods, our formulation demonstrates improved predictive accuracy, uncertainty calibration, and adherence to constraints on reduced data. It also demonstrates competitive performance, but with significantly faster training times when evaluated on large data regimes. We evaluated this on two batch reactor case studies, enforcing mass balances.
While physics-informed neural networks (PINNs) have shown strong potential for process modeling, physical equations are only enforced as soft constraints during training, and thus, they do not guarantee constraint satisfaction at inference. We propose a framework, called piecewise-linear Karush--Kuhn--Tucker hard-constrained PINNs (PL-KKT-hPINNs), that strictly enforces nonlinear equality constraints through piecewise-linear projection. This extends the KKT-hPINN framewor, which exactly enforces linear equalities through the Karush--Kuhn--Tucker (KKT) conditions associated with orthogonally projecting neural network outputs onto the constraint feasible region. The method is demonstrated on a continuous stirred-tank reactor (CSTR) case study for both one and two inputs. Results show that PL-KKT-hPINN preserves predictive accuracy comparable to that of a standard neural network while achieving substantially lower constraint violations. In addition, the proposed model shows improved robustness in low-data regimes, yielding lower RMSE than the unconstrained neural network for limited training sample sizes. These results demonstrate that PL-KKT-hPINN provides a computationally efficient and physically consistent framework for surrogate modeling of nonlinear chemical engineering systems.
Fateme Mohammad Mohammadi, Hector Budman, Joshua L. Pulsipher
Machine Learning is becoming more prevalent in science and engineering, but many approaches do not provide meaningful uncertainty estimates and predictions may also violate known physical knowledge. We propose a Bayesian framework to embed linear relationships across inputs and outputs into the learning process, whilst characterizing full predictive uncertainty over both the model parameters and the domain knowledge. We evaluated our method on learning the single particle battery model subject to voltage and energy balances, showing its ability to provide reduced credible intervals and constraint violations compared to standard Bayesian neural networks based on variational inference.
Matthew Marsh, Benoît Chachuat, Antonio del Rio Chanona
Enforcing constraint satisfaction in neural network outputs is critical for safety, reliability, and physical fidelity in many control and decision-making applications. While soft-constrained methods penalize constraint violations during training, they do not guarantee constraint adherence during inference. Other approaches guarantee constraint satisfaction via a projection layer, but often rely on the existence of a tractable projection onto the feasible set, limiting their utility in more general problem settings. Many real-world problems of interest are nonlinear and lack the special structure admitting a tractable projection, motivating the development of methods that can enforce general nonlinear constraints. To this end, we introduce HardNet++, a constraint-satisfaction method that enforces linear and nonlinear equality and inequality constraints. Our approach iteratively adjusts the network output via damped local linearizations of the constraints. Each iteration is differentiable, admitting an end-to-end training framework, where the constraint satisfaction layer is active during training. We show that under certain regularity conditions, this procedure enforces nonlinear constraint satisfaction to arbitrary tolerance. Finally, we demonstrate tight constraint adherence without loss of optimality in a learning-for-optimization context, where we apply this method to a nonlinear model predictive control problem.