Learning causal structure is useful in many areas of artificial intelligence, including planning, robotics, and explanation. Constraint-based structure learning algorithms such as PC use conditional independence (CI) tests to infer causal structure. Traditionally, constraint-based algorithms perform CI tests with a preference for smaller-sized conditioning sets, partially because the statistical power of conventional CI tests declines rapidly as the size of the conditioning set increases. However, many modern conditional independence tests are model-based, and these tests use well-regularized models that maintain statistical power even with very large conditioning sets. This suggests an intriguing new strategy for constraint-based algorithms which may result in a reduction of the total number of CI tests performed: Test variable pairs with large conditioning sets first, as a pre-processing step that finds some conditional independencies quickly, before moving on to the more conventional strategy that favors small conditioning sets. We propose such a pre-processing step for the PC algorithm which relies on performing CI tests on a few randomly selected large conditioning sets. We perform an empirical analysis on directed acyclic graphs (DAGs) that correspond to real-world systems and both empirical and theoretical analyses for Erd\H{o}s-Renyi DAGs. Our results show that Pre-Processing Plus PC (P3PC) performs far fewer CI tests than the original PC algorithm, between 0.5% to 36%, and often less than 10%, of the CI tests that the PC algorithm alone performs. The efficiency gains are particularly significant for the DAGs corresponding to real-world systems.

Epistemic uncertainty quantification is a crucial part of drawing credible conclusions from predictive models, whether concerned about the prediction at a given point or any downstream evaluation that uses the model as input. When the predictive model is simple and its evaluation differentiable, this task is solved by the delta method, where we propagate the asymptotically-normal uncertainty in the predictive model through the evaluation to compute standard errors and Wald confidence intervals. However, this becomes difficult when the model and/or evaluation becomes more complex. Remedies include the bootstrap, but it can be computationally infeasible when training the model even once is costly. In this paper, we propose an alternative, the implicit delta method, which works by infinitesimally regularizing the training loss of the predictive model to automatically assess downstream uncertainty. We show that the change in the evaluation due to regularization is consistent for the asymptotic variance of the evaluation estimator, even when the infinitesimal change is approximated by a finite difference. This provides both a reliable quantification of uncertainty in terms of standard errors as well as permits the construction of calibrated confidence intervals. We discuss connections to other approaches to uncertainty quantification, both Bayesian and frequentist, and demonstrate our approach empirically.

For non-Gaussian (non-conjugate) likelihoods, two common choices for approximate inference are Expectation Propagation (EP) and Variational Inference (VI), which have complementary strengths and weaknesses. While VI's lower bound to the marginal likelihood is a suitable objective for inferring the approximate posterior, it does not automatically imply it is a good learning objective for hyperparameter optimization. We design a hybrid training procedure where the inference leverages conjugate-computation VI and the learning uses an EP-like marginal likelihood approximation. We empirically demonstrate on binary classification that this provides a good learning objective and generalizes better.

Uncertainty quantification (UQ) has increasing importance in building robust high-performance and generalizable materials property prediction models. It can also be used in active learning to train better models by focusing on getting new training data from uncertain regions. There are several categories of UQ methods each considering different types of uncertainty sources. Here we conduct a comprehensive evaluation on the UQ methods for graph neural network based materials property prediction and evaluate how they truly reflect the uncertainty that we want in error bound estimation or active learning. Our experimental results over four crystal materials datasets (including formation energy, adsorption energy, total energy, and band gap properties) show that the popular ensemble methods for uncertainty estimation is NOT the best choice for UQ in materials property prediction. For the convenience of the community, all the source code and data sets can be accessed freely at \url{https://github.com/usccolumbia/materialsUQ}.

Backpropagation applied to handwritten zip code recognition.

In many practical fields like engineering, finance and physics, we need to explore the effects of uncertainties borne by input or parameters, which is the task of the uncertainty quantification (UQ). In a specific UQ problem, if the system is represented as stochastic partial differential equations, then stochastic Galerkin methods like generalised polynomial chaos (gPC) [29] can be used to obtain statistics of the distribution of the unknown solution. As long as a numerical or analytical solver for the system is available, the renowned Monte Carlo (MC) method [8] can be applied to obtain a distribution of the quantities of interest. However, that is usually prohibitively expensive due to the slow convergence of the Monte Carlo method, despite the fact that the running of the computer code for solving some complicated systems one single time might take days. Thus, to some extent we may be willing to compromise accuracy to reduce running time through formulating a cheap surrogate [2].

Motivated by the goal of endowing robots with a means for focusing attention in order to operate reliably in complex, uncertain, and time-varying environments, we consider how a robot can (i) determine which portions of its environment to pay attention to at any given point in time, (ii) infer changes in context (e.g., task or environment dynamics), and (iii) switch its attention accordingly. In this work, we tackle these questions by modeling context switches in a time-varying Markov decision process (MDP) framework. We utilize the theory of bisimulation-based state abstractions in order to synthesize mechanisms for paying attention to context-relevant information. We then present an algorithm based on Bayesian inference for detecting changes in the robot's context (task or environment dynamics) as it operates online, and use this to trigger switches between different abstraction-based attention mechanisms. Our approach is demonstrated on two examples: (i) an illustrative discrete-state tracking problem, and (ii) a continuous-state tracking problem implemented on a quadrupedal hardware platform. These examples demonstrate the ability of our approach to detect context switches online and robustly ignore task-irrelevant distractors by paying attention to context-relevant information.

The present paper comes across the main steps that laid from Zadeh's fuzziness ana Atanassov's intuitionistic fuzzy sets to Smarandache's indeterminacy and to Molodstov's soft sets. Two hybrid methods for assessment and decision making respectively under fuzzy conditions are also presented through suitable examples that use soft sets and real intervals as tools. The decision making method improves an earlier method of Maji et al. Further, it is described how the concept of topological space, the most general category of mathematical spaces, can be extended to fuzzy structures and how to generalize the fundamental mathematical concepts of limit, continuity compactness and Hausdorff space within such kind of structures. In particular, fuzzy and soft topological spaces are defined and examples are given to illustrate these generalizations.

A key goal of unsupervised learning is to go beyond density estimation and sample generation to reveal the structure inherent within observed data. Such structure can be expressed in the pattern of interactions between explanatory latent variables captured through a probabilistic graphical model. Although the learning of structured graphical models has a long history, much recent work in unsupervised modelling has instead emphasised flexible deep-network-based generation, either transforming independent latent generators to model complex data or assuming that distinct observed variables are derived from different latent nodes. Here, we extend amortised variational inference to incorporate structured factors over multiple variables, able to capture the observation-induced posterior dependence between latents that results from ``explaining away'' and thus allow complex observations to depend on multiple nodes of a structured graph. We show that appropriately parametrised factors can be combined efficiently with variational message passing in rich graphical structures. We instantiate the framework in nonlinear Gaussian Process Factor Analysis, evaluating the structured recognition framework using synthetic data from known generative processes. We fit the GPFA model to high-dimensional neural spike data from the hippocampus of freely moving rodents, where the model successfully identifies latent signals that correlate with behavioural covariates.

Simulation-based inference (SBI) solves statistical inverse problems by repeatedly running a stochastic simulator and inferring posterior distributions from model-simulations. To improve simulation efficiency, several inference methods take a sequential approach and iteratively adapt the proposal distributions from which model simulations are generated. However, many of these sequential methods are difficult to use in practice, both because the resulting optimisation problems can be challenging and efficient diagnostic tools are lacking. To overcome these issues, we present Truncated Sequential Neural Posterior Estimation (TSNPE). TSNPE performs sequential inference with truncated proposals, sidestepping the optimisation issues of alternative approaches. In addition, TSNPE allows to efficiently perform coverage tests that can scale to complex models with many parameters. We demonstrate that TSNPE performs on par with previous methods on established benchmark tasks. We then apply TSNPE to two challenging problems from neuroscience and show that TSNPE can successfully obtain the posterior distributions, whereas previous methods fail. Overall, our results demonstrate that TSNPE is an efficient, accurate, and robust inference method that can scale to challenging scientific models.