Jinchao Feng

Jinchao Feng, Mauro Maggioni, Patrick Martin et al.

Dynamical systems across many disciplines are modeled as interacting particles or agents, with interaction rules that depend on a very small number of variables (e.g. pairwise distances, pairwise differences of phases, etc...), functions of the state of pairs of agents. Yet, these interaction rules can generate self-organized dynamics, with complex emergent behaviors (clustering, flocking, swarming, etc.). We propose a learning technique that, given observations of states and velocities along trajectories of the agents, yields both the variables upon which the interaction kernel depends and the interaction kernel itself, in a nonparametric fashion. This yields an effective dimension reduction which avoids the curse of dimensionality from the high-dimensional observation data (states and velocities of all the agents). We demonstrate the learning capability of our method to a variety of first-order interacting systems.

Panagiota Birmpa, Jinchao Feng, Markos A. Katsoulakis et al.

Probabilistic graphical models are a fundamental tool in probabilistic modeling, machine learning and artificial intelligence. They allow us to integrate in a natural way expert knowledge, physical modeling, heterogeneous and correlated data and quantities of interest. For exactly this reason, multiple sources of model uncertainty are inherent within the modular structure of the graphical model. In this paper we develop information-theoretic, robust uncertainty quantification methods and non-parametric stress tests for directed graphical models to assess the effect and the propagation through the graph of multi-sourced model uncertainties to quantities of interest. These methods allow us to rank the different sources of uncertainty and correct the graphical model by targeting its most impactful components with respect to the quantities of interest. Thus, from a machine learning perspective, we provide a mathematically rigorous approach to correctability that guarantees a systematic selection for improvement of components of a graphical model while controlling potential new errors created in the process in other parts of the model. We demonstrate our methods in two physico-chemical examples, namely quantum scale-informed chemical kinetics and materials screening to improve the efficiency of fuel cells.