Industrial process networks do not maintain a single effective topology while operating: streams are throttled or bypassed, and units move between idle, transition, and active regimes. Models of such systems are typically trained on measured state trajectories while the operating mechanisms that generated them remain latent, and an unconstrained graph network can fit such a trajectory without assigning stable physical meaning to the recovered routing. We address both problems with the Conservative Hybrid Graph Network (CHGN), which learns routing, regime assignment, and removal rates as data-driven surrogates and inserts them into a fixed transport equation, so that the mass balance holds by construction for any predicted routing. CHGN trained on networks of 10-20 nodes transfers zero-shot to unseen graphs of 25-40 nodes without retraining, reaching an RMSE of 2.1e-3 against 6e-2 to 9e-2 for GNN baselines under the same protocol, with a gate MAE of 7.9e-3 and regime accuracy of 94.3% (1.2e-2 and 96.4% respectively on the fixed training topology). On a fluid-mixing pilot plant, CHGN improves on a persistence baseline for held-out physical faults but does not predict manual interventions, for which the governing valve actions are unobserved. The model therefore transfers across process topologies without retraining and exposes the latent mechanisms governing plant behaviour to inspection.
Prithvi Dake, Rahul Bindlish, James B. Rawlingseess.SY cs.AI
Real-time optimization (RTO) relies on process models to locate economically optimal operating conditions. Because developing first-principles models requires significant process knowledge, data-driven alternatives are increasingly attractive. Modern machine-learning models can fit historical plant data accurately and often pass standard validation tests. Whether such models can be trusted for economic optimization, however, remains unclear. We investigate this question using a vinyl acetate monomer benchmark process with a unique, well-conditioned economic optimum. We train a structured hybrid model that combines known mass balances and thermodynamics with a neural-network closure for unknown kinetics, and a fully data-driven neural ordinary differential equation (ODE) model. Both models reproduce plant measurements accurately and exhibit little variation in predictions across random initializations. Yet their economic optima differ substantially from that of the plant. Where the plant returns a single optimum on multistart search, the trained models return many phantom optima. We further show that the training optimizer alone can be yet another source of error. Even with noise-free data and initialization at weights that recover the plant optimum, stochastic gradient training can drift to weights that yield substantially worse RTO solutions. The identified model is thus an artifact of the training optimizer as well as the data. These results demonstrate that a good predictive fit of all available measurements does not guarantee reliable economic performance. A data-driven model for RTO should at least be required to recover the optimum on a decision-oriented benchmark like the one developed here before being considered for plant testing and application.
Symbolic regression provides analytical expressions, but it is usually applied one output at a time. This is limiting in process systems, where state variables are often coupled through shared physical parameters. Independent symbolic regression can give accurate individual equations that are difficult to interpret as one model. We present a neuro-evolutionary symbolic regression method for coupled multi-output systems. The method searches for a shared symbolic backbone: a set of latent symbolic units that is discovered once and reused by several outputs through sparse additive or multiplicative read-outs. The discrete model structure is evolved by mutation and crossover, whereas the continuous parameters are tuned by gradient descent and inherited by the offspring. The method is assessed on a set of benchmarks with known ground truth and on a hydrothermal liquefaction yield case. The results show that coupling is not a general route to lower prediction error. Its main contribution is the enforcement and diagnosis of cross-output consistency when a physically shared factor is embedded in a latent expression and is weakly identifiable from the data. This occurs for Langmuir-Hinshelwood and site-coverage denominators, for which independent PySR does not close the consistency gap or recover the same shared form. Conversely, when each output is already identifiable, as in the Van de Vusse benchmark, independent symbolic regression matches or improves the coupled model. The proposed framework, rather than a general purpose predictor, is a structured shared-mechanism extractor. Its value is highest when the target structure is sparse, shared, weakly identifiable or constrained by closure.