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Stochastic kinetic models (SKMs) are increasingly used to account for the inherent stochasticity exhibited by interacting populations of species in areas such as epidemiology, population ecology and systems biology. Species numbers are modelled using a continuous-time stochastic process, and, depending on the application area of interest, this will typically take the form of a Markov jump process or an It\^o diffusion process. Widespread use of these models is typically precluded by their computational complexity. In particular, performing exact fully Bayesian inference in either modelling framework is challenging due to the intractability of the observed data likelihood, necessitating the use of computationally intensive techniques such as particle Markov chain Monte Carlo (particle MCMC). We propose to increase the computational and statistical efficiency of this approach by leveraging the tractability of an inexpensive surrogate derived directly from either the jump or diffusion process. The surrogate is used in three ways: in the design of a gradient-based parameter proposal, to construct an appropriate bridge construct and in the first stage of a delayed-acceptance step. We find that the resulting approach offers substantial gains in efficiency over a standard particle MCMC implementation.

This paper investigates the problem of regret minimization in linear time-varying (LTV) dynamical systems. Due to the simultaneous presence of uncertainty and non-stationarity, designing online control algorithms for unknown LTV systems remains a challenging task. At a cost of NP-hard offline planning, prior works have introduced online convex optimization algorithms, although they suffer from nonparametric rate of regret. In this paper, we propose the first computationally tractable online algorithm with regret guarantees that avoids offline planning over the state linear feedback policies. Our algorithm is based on the optimism in the face of uncertainty (OFU) principle in which we optimistically select the best model in a high confidence region. Our algorithm is then more explorative when compared to previous approaches. To overcome non-stationarity, we propose either a restarting strategy (R-OFU) or a sliding window (SW-OFU) strategy. With proper configuration, our algorithm is attains sublinear regret $O(T^{2/3})$. These algorithms utilize data from the current phase for tracking variations on the system dynamics. We corroborate our theoretical findings with numerical experiments, which highlight the effectiveness of our methods. To the best of our knowledge, our study establishes the first model-based online algorithm with regret guarantees under LTV dynamical systems.

The ability to accurately predict human behavior is central to the safety and efficiency of robot autonomy in interactive settings. Unfortunately, robots often lack access to key information on which these predictions may hinge, such as people's goals, attention, and willingness to cooperate. Dual control theory addresses this challenge by treating unknown parameters of a predictive model as stochastic hidden states and inferring their values at runtime using information gathered during system operation. While able to optimally and automatically trade off exploration and exploitation, dual control is computationally intractable for general interactive motion planning, mainly due to the fundamental coupling between robot trajectory optimization and human intent inference. In this paper, we present a novel algorithmic approach to enable active uncertainty reduction for interactive motion planning based on the implicit dual control paradigm. Our approach relies on sampling-based approximation of stochastic dynamic programming, leading to a model predictive control problem that can be readily solved by real-time gradient-based optimization methods. The resulting policy is shown to preserve the dual control effect for a broad class of predictive human models with both continuous and categorical uncertainty. The efficacy of our approach is demonstrated with simulated driving examples.

Mesh degeneration is a bottleneck for fluid-structure interaction (FSI) simulations and for shape optimization via the method of mappings. In both cases, an appropriate mesh motion technique is required. The choice is typically based on heuristics, e.g., the solution operators of partial differential equations (PDE), such as the Laplace or biharmonic equation. Especially the latter, which shows good numerical performance for large displacements, is expensive. Moreover, from a continuous perspective, choosing the mesh motion technique is to a certain extent arbitrary and has no influence on the physically relevant quantities. Therefore, we consider approaches inspired by machine learning. We present a hybrid PDE-NN approach, where the neural network (NN) serves as parameterization of a coefficient in a second order nonlinear PDE. We ensure existence of solutions for the nonlinear PDE by the choice of the neural network architecture. Moreover, we propose a splitting of the monolithic FSI system into three smaller subsystems, in order to segregate the mesh motion. We assess the quality of the learned mesh motion technique by applying it to a FSI benchmark problem.

We discover restrained numerical instabilities in current training practices of deep networks with SGD. We show numerical error (on the order of the smallest floating point bit) induced from floating point arithmetic in training deep nets can be amplified significantly and result in significant test accuracy variance, comparable to the test accuracy variance due to stochasticity in SGD. We show how this is likely traced to instabilities of the optimization dynamics that are restrained, i.e., localized over iterations and regions of the weight tensor space. We do this by presenting a theoretical framework using numerical analysis of partial differential equations (PDE), and analyzing the gradient descent PDE of a simplified convolutional neural network (CNN). We show that it is stable only under certain conditions on the learning rate and weight decay. We reproduce the localized instabilities in the PDE for the simplified network, which arise when the conditions are violated.

Many discrete optimization problems amount to selecting a feasible subgraph of least weight. We consider in this paper the context of spatial graphs where the positions of the vertices are uncertain and belong to known uncertainty sets. The objective is to minimize the sum of the distances in the chosen subgraph for the worst positions of the vertices in their uncertainty sets. We first prove that these problems are $\cal NP$-hard even when the feasible subgraphs consist either of all spanning trees or of all $s-t$ paths. Given this hardness, we propose an exact solution algorithm combining integer programming formulations with a cutting plane algorithm, identifying the cases where the separation problem can be solved efficiently. We also propose a conservative approximation and show its equivalence to the affine decision rule approximation in the context of Euclidean distances. We compare our algorithms to three deterministic reformulations on instances inspired by the scientific literature for the Steiner tree problem and a facility location problem.

Providing non-trivial certificates of safety for non-linear stochastic systems is an important open problem that limits the wider adoption of autonomous systems in safety-critical applications. One promising solution to address this problem is barrier functions. The composition of a barrier function with a stochastic system forms a supermartingale, thus enabling the computation of the probability that the system stays in a safe set over a finite time horizon via martingale inequalities. However, existing approaches to find barrier functions for stochastic systems generally rely on convex optimization programs that restrict the search of a barrier to a small class of functions such as low degree SoS polynomials and can be computationally expensive. In this paper, we parameterize a barrier function as a neural network and show that techniques for robust training of neural networks can be successfully employed to find neural barrier functions. Specifically, we leverage bound propagation techniques to certify that a neural network satisfies the conditions to be a barrier function via linear programming and then employ the resulting bounds at training time to enforce the satisfaction of these conditions. We also present a branch-and-bound scheme that makes the certification framework scalable. We show that our approach outperforms existing methods in several case studies and often returns certificates of safety that are orders of magnitude larger.

Graph Neural Networks (GNNs) have been widely used for modeling graph-structured data. With the development of numerous GNN variants, recent years have witnessed groundbreaking results in improving the scalability of GNNs to work on static graphs with millions of nodes. However, how to instantly represent continuous changes of large-scale dynamic graphs with GNNs is still an open problem. Existing dynamic GNNs focus on modeling the periodic evolution of graphs, often on a snapshot basis. Such methods suffer from two drawbacks: first, there is a substantial delay for the changes in the graph to be reflected in the graph representations, resulting in losses on the model's accuracy; second, repeatedly calculating the representation matrix on the entire graph in each snapshot is predominantly time-consuming and severely limits the scalability. In this paper, we propose Instant Graph Neural Network (InstantGNN), an incremental computation approach for the graph representation matrix of dynamic graphs. Set to work with dynamic graphs with the edge-arrival model, our method avoids time-consuming, repetitive computations and allows instant updates on the representation and instant predictions. Graphs with dynamic structures and dynamic attributes are both supported. The upper bounds of time complexity of those updates are also provided. Furthermore, our method provides an adaptive training strategy, which guides the model to retrain at moments when it can make the greatest performance gains. We conduct extensive experiments on several real-world and synthetic datasets. Empirical results demonstrate that our model achieves state-of-the-art accuracy while having orders-of-magnitude higher efficiency than existing methods.

Link prediction on knowledge graphs (KGs) is a key research topic. Previous work mainly focused on binary relations, paying less attention to higher-arity relations although they are ubiquitous in real-world KGs. This paper considers link prediction upon n-ary relational facts and proposes a graph-based approach to this task. The key to our approach is to represent the n-ary structure of a fact as a small heterogeneous graph, and model this graph with edge-biased fully-connected attention. The fully-connected attention captures universal inter-vertex interactions, while with edge-aware attentive biases to particularly encode the graph structure and its heterogeneity. In this fashion, our approach fully models global and local dependencies in each n-ary fact, and hence can more effectively capture associations therein. Extensive evaluation verifies the effectiveness and superiority of our approach. It performs substantially and consistently better than current state-of-the-art across a variety of n-ary relational benchmarks. Our code is publicly available.

Graph Neural Networks (GNNs) have recently become increasingly popular due to their ability to learn complex systems of relations or interactions arising in a broad spectrum of problems ranging from biology and particle physics to social networks and recommendation systems. Despite the plethora of different models for deep learning on graphs, few approaches have been proposed thus far for dealing with graphs that present some sort of dynamic nature (e.g. evolving features or connectivity over time). In this paper, we present Temporal Graph Networks (TGNs), a generic, efficient framework for deep learning on dynamic graphs represented as sequences of timed events. Thanks to a novel combination of memory modules and graph-based operators, TGNs are able to significantly outperform previous approaches being at the same time more computationally efficient. We furthermore show that several previous models for learning on dynamic graphs can be cast as specific instances of our framework. We perform a detailed ablation study of different components of our framework and devise the best configuration that achieves state-of-the-art performance on several transductive and inductive prediction tasks for dynamic graphs.