In this article, the optimal sample complexity of learning the underlying interaction/dependencies of a Linear Dynamical System (LDS) over a Directed Acyclic Graph (DAG) is studied. The sample complexity of learning a DAG's structure is well-studied for static systems, where the samples of nodal states are independent and identically distributed (i.i.d.). However, such a study is less explored for DAGs with dynamical systems, where the nodal states are temporally correlated. We call such a DAG underlying an LDS as \emph{dynamical} DAG (DDAG). In particular, we consider a DDAG where the nodal dynamics are driven by unobserved exogenous noise sources that are wide-sense stationary (WSS) in time but are mutually uncorrelated, and have the same {power spectral density (PSD)}. Inspired by the static settings, a metric and an algorithm based on the PSD matrix of the observed time series are proposed to reconstruct the DDAG. The equal noise PSD assumption can be relaxed such that identifiability conditions for DDAG reconstruction are not violated. For the LDS with WSS (sub) Gaussian exogenous noise sources, it is shown that the optimal sample complexity (or length of state trajectory) needed to learn the DDAG is $n=\Theta(q\log(p/q))$, where $p$ is the number of nodes and $q$ is the maximum number of parents per node. To prove the sample complexity upper bound, a concentration bound for the PSD estimation is derived, under two different sampling strategies. A matching min-max lower bound using generalized Fano's inequality also is provided, thus showing the order optimality of the proposed algorithm.

In this paper, we propose a new way of remembering by introducing a memory influence mechanism for the least squares support vector machine (LSSVM). Without changing the equation constraints of the original LSSVM, this mechanism, allows an accurate partitioning of the training set without overfitting. The maximum memory impact model (MIMM) and the weighted impact memory model (WIMM) are then proposed. It is demonstrated that these models can be degraded to the LSSVM. Furthermore, we propose some different memory impact functions for the MIMM and WIMM. The experimental results show that that our MIMM and WIMM have better generalization performance compared to the LSSVM and significant advantage in time cost compared to other memory models.

Hawkes processes are often applied to model dependence and interaction phenomena in multivariate event data sets, such as neuronal spike trains, social interactions, and financial transactions. In the nonparametric setting, learning the temporal dependence structure of Hawkes processes is generally a computationally expensive task, all the more with Bayesian estimation methods. In particular, for generalised nonlinear Hawkes processes, Monte-Carlo Markov Chain methods applied to compute the doubly intractable posterior distribution are not scalable to high-dimensional processes in practice. Recently, efficient algorithms targeting a mean-field variational approximation of the posterior distribution have been proposed. In this work, we first unify existing variational Bayes approaches under a general nonparametric inference framework, and analyse the asymptotic properties of these methods under easily verifiable conditions on the prior, the variational class, and the nonlinear model. Secondly, we propose a novel sparsity-inducing procedure, and derive an adaptive mean-field variational algorithm for the popular sigmoid Hawkes processes. Our algorithm is parallelisable and therefore computationally efficient in high-dimensional setting. Through an extensive set of numerical simulations, we also demonstrate that our procedure is able to adapt to the dimensionality of the parameter of the Hawkes process, and is partially robust to some type of model mis-specification. Keywords: temporal point processes, bayesian nonparametrics, connectivity graph, variational approximation.

Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule. Each step in multi-step retrosynthesis planning requires accurate prediction of possible precursor molecules given the target molecule and confidence estimates to guide heuristic search algorithms. We model single-step retrosynthesis planning as a distribution learning problem in a discrete state space. First, we introduce the Markov Bridge Model, a generative framework aimed to approximate the dependency between two intractable discrete distributions accessible via a finite sample of coupled data points. Our framework is based on the concept of a Markov bridge, a Markov process pinned at its endpoints. Unlike diffusion-based methods, our Markov Bridge Model does not need a tractable noise distribution as a sampling proxy and directly operates on the input product molecules as samples from the intractable prior distribution. We then address the retrosynthesis planning problem with our novel framework and introduce RetroBridge, a template-free retrosynthesis modeling approach that achieves state-of-the-art results on standard evaluation benchmarks.

Learning strategic robot behavior -- like that required in pursuit-evasion interactions -- under real-world constraints is extremely challenging. It requires exploiting the dynamics of the interaction, and planning through both physical state and latent intent uncertainty. In this paper, we transform this intractable problem into a supervised learning problem, where a fully-observable robot policy generates supervision for a partially-observable one. We find that the quality of the supervision signal for the partially-observable pursuer policy depends on two key factors: the balance of diversity and optimality of the evader's behavior and the strength of the modeling assumptions in the fully-observable policy. We deploy our policy on a physical quadruped robot with an RGB-D camera on pursuit-evasion interactions in the wild. Despite all the challenges, the sensing constraints bring about creativity: the robot is pushed to gather information when uncertain, predict intent from noisy measurements, and anticipate in order to intercept. Project webpage: https://abajcsy.github.io/vision-based-pursuit/

Computational agents support humans in many areas of life and are therefore found in heterogeneous contexts. This means they operate in rapidly changing environments and can be confronted with huge state and action spaces. In order to perform services and carry out activities in a goal-oriented manner, agents require prior knowledge and therefore have to develop and pursue context-dependent policies. However, prescribing policies in advance is limited and inflexible, especially in dynamically changing environments. Moreover, the context of an agent determines its choice of actions. Since the environments can be stochastic and complex in terms of the number of states and feasible actions, activities are usually modelled in a simplified way by Markov decision processes so that, e.g., agents with reinforcement learning are able to learn policies, that help to capture the context and act accordingly to optimally perform activities. However, training policies for all possible contexts using reinforcement learning is time-consuming. A requirement and challenge for agents is to learn strategies quickly and respond immediately in cross-context environments and applications, e.g., the Internet, service robotics, cyber-physical systems. In this work, we propose a novel simulation-based approach that enables a) the representation of heterogeneous contexts through knowledge graphs and entity embeddings and b) the context-aware composition of policies on demand by ensembles of agents running in parallel. The evaluation we conducted with the "Virtual Home" dataset indicates that agents with a need to switch seamlessly between different contexts, can request on-demand composed policies that lead to the successful completion of context-appropriate activities without having to learn these policies in lengthy training steps and episodes, in contrast to agents that use reinforcement learning.

Various probabilistic time series forecasting models have sprung up and shown remarkably good performance. However, the choice of model highly relies on the characteristics of the input time series and the fixed distribution that the model is based on. Due to the fact that the probability distributions cannot be averaged over different models straightforwardly, the current time series model ensemble methods cannot be directly applied to improve the robustness and accuracy of forecasting. To address this issue, we propose pTSE, a multi-model distribution ensemble method for probabilistic forecasting based on Hidden Markov Model (HMM). pTSE only takes off-the-shelf outputs from member models without requiring further information about each model. Besides, we provide a complete theoretical analysis of pTSE to prove that the empirical distribution of time series subject to an HMM will converge to the stationary distribution almost surely. Experiments on benchmarks show the superiority of pTSE overall member models and competitive ensemble methods.

The main goal of Few-Shot learning algorithms is to enable learning from small amounts of data. One of the most popular and elegant Few-Shot learning approaches is Model-Agnostic Meta-Learning (MAML). The main idea behind this method is to learn the shared universal weights of a meta-model, which are then adapted for specific tasks. However, the method suffers from over-fitting and poorly quantifies uncertainty due to limited data size. Bayesian approaches could, in principle, alleviate these shortcomings by learning weight distributions in place of point-wise weights. Unfortunately, previous modifications of MAML are limited due to the simplicity of Gaussian posteriors, MAML-like gradient-based weight updates, or by the same structure enforced for universal and adapted weights. In this paper, we propose a novel framework for Bayesian MAML called BayesianHMAML, which employs Hypernetworks for weight updates. It learns the universal weights point-wise, but a probabilistic structure is added when adapted for specific tasks. In such a framework, we can use simple Gaussian distributions or more complicated posteriors induced by Continuous Normalizing Flows.

Minimizing error in prevalence estimates and diagnostic classifiers remains a challenging task in serology. In theory, these problems can be reduced to modeling class-conditional probability densities (PDFs) of measurement outcomes, which control all downstream analyses. However, this task quickly succumbs to the curse of dimensionality, even for assay outputs with only a few dimensions (e.g. target antigens). To address this problem, we propose a technique that uses empirical training data to classify samples and estimate prevalence in arbitrary dimension without direct access to the conditional PDFs. We motivate this method via a lemma that relates relative conditional probabilities to minimum-error classification boundaries. This leads us to formulate an optimization problem that: (i) embeds the data in a parameterized, curved space; (ii) classifies samples based on their position relative to a coordinate axis; and (iii) subsequently optimizes the space by minimizing the empirical classification error of pure training data, for which the classes are known. Interestingly, the solution to this problem requires use of a homotopy-type method to stabilize the optimization. We then extend the analysis to the case of impure training data, for which the classes are unknown. We find that two impure datasets suffice for both prevalence estimation and classification, provided they satisfy a linear independence property. Lastly, we discuss how our analysis unifies discriminative and generative learning techniques in a common framework based on ideas from set and measure theory. Throughout, we validate our methods in the context of synthetic data and a research-use SARS-CoV-2 enzyme-linked immunosorbent (ELISA) assay.

We consider trawl processes, which are stationary and infinitely divisible stochastic processes and can describe a wide range of statistical properties, such as heavy tails and long memory. In this paper, we develop the first likelihood-based methodology for the inference of real-valued trawl processes and introduce novel deterministic and probabilistic forecasting methods. Being non-Markovian, with a highly intractable likelihood function, trawl processes require the use of composite likelihood functions to parsimoniously capture their statistical properties. We formulate the composite likelihood estimation as a stochastic optimization problem for which it is feasible to implement iterative gradient descent methods. We derive novel gradient estimators with variances that are reduced by several orders of magnitude. We analyze both the theoretical properties and practical implementation details of these estimators and release a Python library which can be used to fit a large class of trawl processes. In a simulation study, we demonstrate that our estimators outperform the generalized method of moments estimators in terms of both parameter estimation error and out-of-sample forecasting error. Finally, we formalize a stochastic chain rule for our gradient estimators. We apply the new theory to trawl processes and provide a unified likelihood-based methodology for the inference of both real-valued and integer-valued trawl processes.