The development of data-informed predictive models for dynamical systems is of widespread interest in many disciplines. We present a unifying framework for blending mechanistic and machine-learning approaches to identify dynamical systems from data. We compare pure data-driven learning with hybrid models which incorporate imperfect domain knowledge. We cast the problem in both continuous- and discrete-time, for problems in which the model error is memoryless and in which it has significant memory, and we compare data-driven and hybrid approaches experimentally. Our formulation is agnostic to the chosen machine learning model. Using Lorenz '63 and Lorenz '96 Multiscale systems, we find that hybrid methods substantially outperform solely data-driven approaches in terms of data hunger, demands for model complexity, and overall predictive performance. We also find that, while a continuous-time framing allows for robustness to irregular sampling and desirable domain-interpretability, a discrete-time framing can provide similar or better predictive performance, especially when data are undersampled and the vector field cannot be resolved. We study model error from the learning theory perspective, defining excess risk and generalization error; for a linear model of the error used to learn about ergodic dynamical systems, both errors are bounded by terms that diminish with the square-root of T. We also illustrate scenarios that benefit from modeling with memory, proving that continuous-time recurrent neural networks (RNNs) can, in principle, learn memory-dependent model error and reconstruct the original system arbitrarily well; numerical results depict challenges in representing memory by this approach. We also connect RNNs to reservoir computing and thereby relate the learning of memory-dependent error to recent work on supervised learning between Banach spaces using random features.

This paper presents a deep Inverse Reinforcement Learning (IRL) framework that can learn an a priori unknown number of nonlinear reward functions from unlabeled experts' demonstrations. For this purpose, we employ the tools from Dirichlet processes and propose an adaptive approach to simultaneously account for both complex and unknown number of reward functions. Using the conditional maximum entropy principle, we model the experts' multi-intention behaviors as a mixture of latent intention distributions and derive two algorithms to estimate the parameters of the deep reward network along with the number of experts' intentions from unlabeled demonstrations. The proposed algorithms are evaluated on three benchmarks, two of which have been specifically extended in this study for multi-intention IRL, and compared with well-known baselines. We demonstrate through several experiments the advantages of our algorithms over the existing approaches and the benefits of online inferring, rather than fixing beforehand, the number of expert's intentions.

Regression and interpolation with Gaussian processes, or kriging, is a popular statistical tool for non-parametric function estimation, originating from geostatistics and time series analysis, and later adopted in many other areas such as machine learning and the design and analysis of computer experiments (see, e.g., Stein, 1999; Santner et al., 2003; Rasmussen and Williams, 2006, and references therein). It is widely used for constructing fast approximations of time-consuming computer models, with applications to calibration and validation (Kennedy and O'Hagan, 2001; Bayarri et al., 2007), engineering design (Jones et al., 1998; Forrester et al., 2008), Bayesian inference (Calderhead et al., 2009; Wilkinson, 2014), and the optimization of machine learning algorithms (Bergstra et al., 2011)--to name but a few. A Gaussian process (GP) prior is characterized by its mean and covariance functions. They are usually chosen within parametric families (for instance, constant or linear mean functions, and Matérn covariance functions), which transfers the problem of choosing the mean and covariance functions to that of selecting parameters. The selection is most often carried out by optimization of a criterion that measures the goodness of fit of the predictive distributions, and a variety of such criteria--the likelihood function, the leave-one-out (LOO) squared-predictionerror criterion (hereafter denoted by LOO-SPE), and others--is available from the literature.

Deep Reinforcement Learning (RL) powered by neural net approximation of the Q function has had enormous empirical success. While the theory of RL has traditionally focused on linear function approximation (or eluder dimension) approaches, little is known about nonlinear RL with neural net approximations of the Q functions. This is the focus of this work, where we study function approximation with two-layer neural networks (considering both ReLU and polynomial activation functions). Our first result is a computationally and statistically efficient algorithm in the generative model setting under completeness for two-layer neural networks. Our second result considers this setting but under only realizability of the neural net function class. Here, assuming deterministic dynamics, the sample complexity scales linearly in the algebraic dimension. In all cases, our results significantly improve upon what can be attained with linear (or eluder dimension) methods.

Hierarchical Bayesian methods enable information sharing across multiple related regression problems. While standard practice is to model regression parameters (effects) as (1) exchangeable across datasets and (2) correlated to differing degrees across covariates, we show that this approach exhibits poor statistical performance when the number of covariates exceeds the number of datasets. For instance, in statistical genetics, we might regress dozens of traits (defining datasets) for thousands of individuals (responses) on up to millions of genetic variants (covariates). When an analyst has more covariates than datasets, we argue that it is often more natural to instead model effects as (1) exchangeable across covariates and (2) correlated to differing degrees across datasets. To this end, we propose a hierarchical model expressing our alternative perspective. We devise an empirical Bayes estimator for learning the degree of correlation between datasets. We develop theory that demonstrates that our method outperforms the classic approach when the number of covariates dominates the number of datasets, and corroborate this result empirically on several high-dimensional multiple regression and classification problems.

Dempster-Shafer Theory (DST) generalizes Bayesian probability theory, offering useful additional information, but suffers from a high computational burden. A lot of work has been done to reduce the complexity of computations used in information fusion with Dempster's rule. Yet, few research had been conducted to reduce the complexity of computations for the conjunctive and disjunctive decompositions of evidence, which are at the core of other important methods of information fusion. In this paper, we propose a method designed to exploit the actual evidence (information) contained in these decompositions in order to compute them. It is based on a new notion that we call focal point, derived from the notion of focal set. With it, we are able to reduce these computations up to a linear complexity in the number of focal sets in some cases. In a broader perspective, our formulas have the potential to be tractable when the size of the frame of discernment exceeds a few dozen possible states, contrary to the existing litterature. This article extends (and translates) our work published at the french conference GRETSI in 2019.

Process mining algorithms discover a process model from an event log. The resulting process model is supposed to describe all possible event sequences of the underlying system. Generalization is a process model quality dimension of interest. A generalization metric should quantify the extent to which a process model represents the observed event sequences contained in the event log and the unobserved event sequences of the system. Most of the available metrics in the literature cannot properly quantify the generalization of a process model. A recently published method [1] called Adversarial System Variant Approximation leverages Generative Adversarial Networks to approximate the underlying event sequence distribution of a system from an event log. While this method demonstrated performance gains over existing methods in measuring the generalization of process models, its experimental evaluations have been performed under ideal conditions. This paper experimentally investigates the performance of Adversarial System Variant Approximation under non-ideal conditions such as biased and limited event logs. Moreover, experiments are performed to investigate the originally proposed sampling hyperparameter value of the method on its performance to measure the generalization. The results confirm the need to raise awareness about the working conditions of the Adversarial System Variant Approximation method. The outcomes of this paper also serve to initiate future research directions. [1] Theis, Julian, and Houshang Darabi. "Adversarial System Variant Approximation to Quantify Process Model Generalization." IEEE Access 8 (2020): 194410-194427.

We study model-based offline Reinforcement Learning with general function approximation. We present an algorithm named Constrained Pessimistic Policy Optimization (CPPO) which leverages a general function class and uses a constraint to encode pessimism. Under the assumption that the ground truth model belongs to our function class, CPPO can learn with the offline data only providing partial coverage, i.e., it can learn a policy that completes against any policy that is covered by the offline data, in polynomial sample complexity with respect to the statistical complexity of the function class. We then demonstrate that this algorithmic framework can be applied to many specialized Markov Decision Processes where the additional structural assumptions can further refine the concept of partial coverage. One notable example is low-rank MDP with representation learning where the partial coverage is defined using the concept of relative condition number measured by the underlying unknown ground truth feature representation. Finally, we introduce and study the Bayesian setting in offline RL. The key benefit of Bayesian offline RL is that algorithmically, we do not need to explicitly construct pessimism or reward penalty which could be hard beyond models with linear structures. We present a posterior sampling-based incremental policy optimization algorithm (PS-PO) which proceeds by iteratively sampling a model from the posterior distribution and performing one-step incremental policy optimization inside the sampled model. Theoretically, in expectation with respect to the prior distribution, PS-PO can learn a near optimal policy under partial coverage with polynomial sample complexity.

Denoising diffusion probabilistic models (DDPMs) (Ho et al. 2020) have shown impressive results on image and waveform generation in continuous state spaces. Here, we introduce Discrete Denoising Diffusion Probabilistic Models (D3PMs), diffusion-like generative models for discrete data that generalize the multinomial diffusion model of Hoogeboom et al. 2021, by going beyond corruption processes with uniform transition probabilities. This includes corruption with transition matrices that mimic Gaussian kernels in continuous space, matrices based on nearest neighbors in embedding space, and matrices that introduce absorbing states. The third allows us to draw a connection between diffusion models and autoregressive and mask-based generative models. We show that the choice of transition matrix is an important design decision that leads to improved results in image and text domains. We also introduce a new loss function that combines the variational lower bound with an auxiliary cross entropy loss. For text, this model class achieves strong results on character-level text generation while scaling to large vocabularies on LM1B. On the image dataset CIFAR-10, our models approach the sample quality and exceed the log-likelihood of the continuous-space DDPM model.

Probabilistic graphical models provide a powerful tool to describe complex statistical structure, with many real-world applications in science and engineering from controlling robotic arms to understanding neuronal computations. A major challenge for these graphical models is that inferences such as marginalization are intractable for general graphs. These inferences are often approximated by a distributed message-passing algorithm such as Belief Propagation, which does not always perform well on graphs with cycles, nor can it always be easily specified for complex continuous probability distributions. Such difficulties arise frequently in expressive graphical models that include intractable higher-order interactions. In this paper we construct iterative message-passing algorithms using Graph Neural Networks defined on factor graphs to achieve fast approximate inference on graphical models that involve many-variable interactions. Experimental results on several families of graphical models demonstrate the out-of-distribution generalization capability of our method to different sized graphs, and indicate the domain in which our method gains advantage over Belief Propagation.