Uncertainty in state or model parameters is common in robotics and typically handled by acquiring system measurements that yield information about the uncertain quantities of interest. Inputs to a nonlinear dynamical system yield outcomes that produce varying amounts of information about the underlying uncertain parameters of the system. To maximize information gained with respect to these uncertain parameters we present a Bayesian approach to data collection for system identification called Bayesian Optimal Experimental Design (BOED). The formulation uses parameterized trajectories and cubature to compute maximally informative system trajectories which obtain as much information as possible about unknown system parameters while also ensuring safety under mild assumptions. The proposed method is applicable to non-linear and non-Gaussian systems and is applied to a high-fidelity vehicle model from the literature. It is shown the proposed approach requires orders of magnitude fewer samples compared to state-of-the-art BOED algorithms from the literature while simultaneously providing safety guarantees.

Rail transit plays an increasingly important role in modern Since transport capacity risks at the rail transit network level urban transportation with its advantages of large capacity, good have a large influence surface and propagation inertia, different punctuality, high safety, environmental friendliness and low cost, passenger flow conditions will also have different impacts on the and has become the backbone and important support of modern safety of the network, if effective preventive measures are not transportation. Although the safety of rail transit is higher than taken, once the risk propagation starts, it can easily lead to a that of conventional road traffic, due to the large scale of rail rapid decline in the safety of the whole network and eventually transit network, heavy transportation tasks and close coupling lead to safety accidents. Therefore, the prediction of transport between lines, once a failure or safety accident occurs, it will capacity risk on the basis of transport capacity risk assessment have a great impact on urban transportation. For example, on has important practical significance for the safe operation of rail December 22, 2009, around 7:00 a.m., a collision occurred on transit network.

Temporal data, representing chronological observations of complex systems, has always been a typical data structure that can be widely generated by many domains, such as industry, medicine and finance. Analyzing this type of data is extremely valuable for various applications. Thus, different temporal data analysis tasks, eg, classification, clustering and prediction, have been proposed in the past decades. Among them, causal discovery, learning the causal relations from temporal data, is considered an interesting yet critical task and has attracted much research attention. Existing causal discovery works can be divided into two highly correlated categories according to whether the temporal data is calibrated, ie, multivariate time series causal discovery, and event sequence causal discovery. However, most previous surveys are only focused on the time series causal discovery and ignore the second category. In this paper, we specify the correlation between the two categories and provide a systematical overview of existing solutions. Furthermore, we provide public datasets, evaluation metrics and new perspectives for temporal data causal discovery.

With the rise of the popularity and usage of neural networks, trustworthy uncertainty estimation is becoming increasingly essential. One of the most prominent uncertainty estimation methods is Deep Ensembles (Lakshminarayanan et al., 2017) . A classical parametric model has uncertainty in the parameters due to the fact that the data on which the model is build is a random sample. A modern neural network has an additional uncertainty component since the optimization of the network is random. Lakshminarayanan et al. (2017) noted that Deep Ensembles do not incorporate the classical uncertainty induced by the effect of finite data. In this paper, we present a computationally cheap extension of Deep Ensembles for the regression setting, called Bootstrapped Deep Ensembles, that explicitly takes this classical effect of finite data into account using a modified version of the parametric bootstrap. We demonstrate through an experimental study that our method significantly improves upon standard Deep Ensembles

In this paper we present a practical Bayesian self-supervised learning method with Cyclical Stochastic Gradient Hamiltonian Monte Carlo (cSGHMC). Within this framework, we place a prior over the parameters of a self-supervised learning model and use cSGHMC to approximate the high dimensional and multimodal posterior distribution over the embeddings. By exploring an expressive posterior over the embeddings, Bayesian self-supervised learning produces interpretable and diverse representations. Marginalizing over these representations yields a significant gain in performance, calibration and out-of-distribution detection on a variety of downstream classification tasks. We provide experimental results on multiple classification tasks on four challenging datasets. Moreover, we demonstrate the effectiveness of the proposed method in out-of-distribution detection using the SVHN and CIFAR-10 datasets.

Machine learning (ML) is a promising approach for predicting small molecule properties in drug discovery. Here, we provide a comprehensive overview of various ML methods introduced for this purpose in recent years. We review a wide range of properties, including binding affinities, solubility, and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity). We discuss existing popular datasets and molecular descriptors and embeddings, such as chemical fingerprints and graph-based neural networks. We highlight also challenges of predicting and optimizing multiple properties during hit-to-lead and lead optimization stages of drug discovery and explore briefly possible multi-objective optimization techniques that can be used to balance diverse properties while optimizing lead candidates. Finally, techniques to provide an understanding of model predictions, especially for critical decision-making in drug discovery are assessed. Overall, this review provides insights into the landscape of ML models for small molecule property predictions in drug discovery. So far, there are multiple diverse approaches, but their performances are often comparable. Neural networks, while more flexible, do not always outperform simpler models. This shows that the availability of high-quality training data remains crucial for training accurate models and there is a need for standardized benchmarks, additional performance metrics, and best practices to enable richer comparisons between the different techniques and models that can shed a better light on the differences between the many techniques.

We present Surjective Sequential Neural Likelihood (SSNL) estimation, a novel method for simulation-based inference in models where the evaluation of the likelihood function is not tractable and only a simulator that can generate synthetic data is available. SSNL fits a dimensionality-reducing surjective normalizing flow model and uses it as a surrogate likelihood function which allows for conventional Bayesian inference using either Markov chain Monte Carlo methods or variational inference. By embedding the data in a low-dimensional space, SSNL solves several issues previous likelihood-based methods had when applied to high-dimensional data sets that, for instance, contain non-informative data dimensions or lie along a lower-dimensional manifold. We evaluate SSNL on a wide variety of experiments and show that it generally outperforms contemporary methods used in simulation-based inference, for instance, on a challenging real-world example from astrophysics which models the magnetic field strength of the sun using a solar dynamo model.

Temporal point processes (TPP) are a natural tool for modeling event-based data. Among all TPP models, Hawkes processes have proven to be the most widely used, mainly due to their adequate modeling for various applications, particularly when considering exponential or non-parametric kernels. Although non-parametric kernels are an option, such models require large datasets. While exponential kernels are more data efficient and relevant for specific applications where events immediately trigger more events, they are ill-suited for applications where latencies need to be estimated, such as in neuroscience. This work aims to offer an efficient solution to TPP inference using general parametric kernels with finite support. The developed solution consists of a fast $\ell_2$ gradient-based solver leveraging a discretized version of the events. After theoretically supporting the use of discretization, the statistical and computational efficiency of the novel approach is demonstrated through various numerical experiments. Finally, the method's effectiveness is evaluated by modeling the occurrence of stimuli-induced patterns from brain signals recorded with magnetoencephalography (MEG). Given the use of general parametric kernels, results show that the proposed approach leads to an improved estimation of pattern latency than the state-of-the-art.

The acquisition of labels for supervised learning can be expensive. To improve the sample efficiency of neural network regression, we study active learning methods that adaptively select batches of unlabeled data for labeling. We present a framework for constructing such methods out of (network-dependent) base kernels, kernel transformations, and selection methods. Our framework encompasses many existing Bayesian methods based on Gaussian process approximations of neural networks as well as non-Bayesian methods. Additionally, we propose to replace the commonly used last-layer features with sketched finite-width neural tangent kernels and to combine them with a novel clustering method. To evaluate different methods, we introduce an open-source benchmark consisting of 15 large tabular regression data sets. Our proposed method outperforms the state-of-the-art on our benchmark, scales to large data sets, and works out-of-the-box without adjusting the network architecture or training code. We provide open-source code that includes efficient implementations of all kernels, kernel transformations, and selection methods, and can be used for reproducing our results.

We present a categorical formulation of the cognitive frameworks of Predictive Processing and Active Inference, expressed in terms of string diagrams interpreted in a monoidal category with copying and discarding. This includes diagrammatic accounts of generative models, Bayesian updating, perception, planning, active inference, and free energy. In particular we present a diagrammatic derivation of the formula for active inference via free energy minimisation, and establish a compositionality property for free energy, allowing free energy to be applied at all levels of an agent's generative model. Aside from aiming to provide a helpful graphical language for those familiar with active inference, we conversely hope that this article may provide a concise formulation and introduction to the framework.