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.
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.
Matthew Marsh, Benoit Chachuat, Antonio del Rio Chanona
Vanilla variational inference finds an optimal approximation to the Bayesian posterior distribution, but even the exact Bayesian posterior is often not meaningful under model misspecification. We propose predictive variational inference (PVI): a general inference framework that seeks and samples from an optimal posterior density such that the resulting posterior predictive distribution is as close to the true data generating process as possible, while this closeness is measured by multiple scoring rules. By optimizing the objective, the predictive variational inference is generally not the same as, or even attempting to approximate, the Bayesian posterior, even asymptotically. Rather, we interpret it as implicit hierarchical expansion. Further, the learned posterior uncertainty detects heterogeneity of parameters among the population, enabling automatic model diagnosis. This framework applies to both likelihood-exact and likelihood-free models. We demonstrate its application in real data examples.
Deep learning has proven highly effective for nonlinear system identification, but heavily parameterized neural networks are prone to overfitting in low-data regimes and lack reliable uncertainty quantification. The recently developed manifold meta-learning framework addresses the data efficiency problem by restricting the model parameters to a meta-learned low-dimensional manifold. However, that method is purely deterministic. We propose a fully probabilistic extension of the manifold meta-learning framework, based on amortized Variational Inference, where a generative prior over the low-dimensional parameter manifold is learned. During task-specific adaptation, we combine Maximum A Posteriori estimation with the Laplace approximation to yield a mathematically grounded posterior approximation. Evaluated on a static regression task and the Bouc--Wen dynamical system benchmark, the proposed approach achieves predictive accuracy comparable to its deterministic counterpart while successfully providing calibrated uncertainty bounds in severely low-data regimes.