Recently it has also become increasingly important in marketing, medicine and political sciences. Process systems engineering community adopts mathematical models successfully in various endeavors such as product and plant design, control system design, operations optimization, etc. (Pantelides and Renfro, 2013; Fung et al., 2016; Safdarnejad et al., 2016). A mathematical model is usually an abstract representation of a true system via sets of equations (algebraic, ordinary differential or partial differential), inequalities (e.g., a range of model validity), and logical conditions. Model development is usually divided into three major steps a) identification of the model structure, b) design and realization of the experiments, and c) estimation of the unknown parameters. In the latter phase, one often realizes maximum-likelihood estimation via least-squares methodology as he/she assumes--knowingly or not--that the measurement error present in the measured data is statistically distributed as a white Gaussian noise. Once the parameter estimates are known, the experimenter commonly determines the quality of the obtained model. This can be done either by using some validation data--if available--or via assessing the joint-confidence regions of the estimated parameters (Beale, 1960; Bates and Watts, 1988; Rooney and Biegler, 2001; Seber and Wild, 2003).

Probability trees are one of the simplest models of causal generative processes. They possess clean semantics and -- unlike causal Bayesian networks -- they can represent context-specific causal dependencies, which are necessary for e.g. causal induction. Yet, they have received little attention from the AI and ML community. Here we present concrete algorithms for causal reasoning in discrete probability trees that cover the entire causal hierarchy (association, intervention, and counterfactuals), and operate on arbitrary propositional and causal events. Our work expands the domain of causal reasoning to a very general class of discrete stochastic processes.

Deep neural networks (DNNs) have made a revolution in numerous fields during the last decade. However, in tasks with high safety requirements, such as medical or autonomous driving applications, providing an assessment of the models reliability can be vital. Uncertainty estimation for DNNs has been addressed using Bayesian methods, providing mathematically founded models for reliability assessment. These model are computationally expensive and generally impractical for many real-time use cases. Recently, non-Bayesian methods were proposed to tackle uncertainty estimation more efficiently. We propose an efficient method for uncertainty estimation in DNNs achieving high accuracy. We simulate the notion of multi-task learning on single-task problems by producing parallel predictions from similar models differing by their loss. This multi-loss approach allows one-phase training for single-task learning with uncertainty estimation. We keep our inference time relatively low by leveraging the advantage proposed by the Deep-Sub-Ensembles method. The novelty of this work resides in the proposed accurate variational inference with a simple and convenient training procedure, while remaining competitive in terms of computational time. We conduct experiments on SVHN, CIFAR10, CIFAR100 as well as Image-Net using different architectures. Our results show improved accuracy on the classification task and competitive results on several uncertainty measures.

Research in adversarial learning follows a cat and mouse game between attackers and defenders where attacks are proposed, they are mitigated by new defenses, and subsequently new attacks are proposed that break earlier defenses, and so on. However, it has remained unclear as to whether there are conditions under which no better attacks or defenses can be proposed. In this paper, we propose a game-theoretic framework for studying attacks and defenses which exist in equilibrium. Under a locally linear decision boundary model for the underlying binary classifier, we prove that the Fast Gradient Method attack and the Randomized Smoothing defense form a Nash Equilibrium. We then show how this equilibrium defense can be approximated given finitely many samples from a data-generating distribution, and derive a generalization bound for the performance of our approximation.

Ride-hailing platforms generally provide various service options to customers, such as solo ride services, shared ride services, etc. It is generally expected that demands for different service modes are correlated, and the prediction of demand for one service mode can benefit from historical observations of demands for other service modes. Moreover, an accurate joint prediction of demands for multiple service modes can help the platforms better allocate and dispatch vehicle resources. Although there is a large stream of literature on ride-hailing demand predictions for one specific service mode, little efforts have been paid towards joint predictions of ride-hailing demands for multiple service modes. To address this issue, we propose a deep multi-task multi-graph learning approach, which combines two components: (1) multiple multi-graph convolutional (MGC) networks for predicting demands for different service modes, and (2) multi-task learning modules that enable knowledge sharing across multiple MGC networks. More specifically, two multi-task learning structures are established. The first one is the regularized cross-task learning, which builds cross-task connections among the inputs and outputs of multiple MGC networks. The second one is the multi-linear relationship learning, which imposes a prior tensor normal distribution on the weights of various MGC networks. Although there are no concrete bridges between different MGC networks, the weights of these networks are constrained by each other and subject to a common prior distribution. Evaluated with the for-hire-vehicle datasets in Manhattan, we show that our propose approach outperforms the benchmark algorithms in prediction accuracy for different ride-hailing modes.

Neural networks are vulnerable to input perturbations such as additive noise and adversarial attacks. In contrast, human perception is much more robust to such perturbations. The Bayesian brain hypothesis states that human brains use an internal generative model to update the posterior beliefs of the sensory input. This mechanism can be interpreted as a form of self-consistency between the maximum a posteriori (MAP) estimation of an internal generative model and the external environment. Inspired by such hypothesis, we enforce self-consistency in neural networks by incorporating generative recurrent feedback. We instantiate this design on convolutional neural networks (CNNs). The proposed framework, termed Convolutional Neural Networks with Feedback (CNN-F), introduces a generative feedback with latent variables to existing CNN architectures, where consistent predictions are made through alternating MAP inference under a Bayesian framework. In the experiments, CNN-F shows considerably improved adversarial robustness over conventional feedforward CNNs on standard benchmarks.

We establish finite-sample guarantees for a polynomial-time algorithm for learning a nonlinear, nonparametric directed acyclic graphical (DAG) model from data. The analysis is model-free and does not assume linearity, additivity, independent noise, or faithfulness. Instead, we impose a condition on the residual variances that is closely related to previous work on linear models with equal variances. Compared to an optimal algorithm with oracle knowledge of the variable ordering, the additional cost of the algorithm is linear in the dimension $d$ and the number of samples $n$. Finally, we compare the proposed algorithm to existing approaches in a simulation study.

Active learning - the field of machine learning (ML) dedicated to optimal experiment design, has played a part in science as far back as the 18th century when Laplace used it to guide his discovery of celestial mechanics [1]. In this work we focus a closed-loop, active learning-driven autonomous system on another major challenge, the discovery of advanced materials against the exceedingly complex synthesis-processes-structure-property landscape. We demonstrate autonomous research methodology (i.e. autonomous hypothesis definition and evaluation) that can place complex, advanced materials in reach, allowing scientists to fail smarter, learn faster, and spend less resources in their studies, while simultaneously improving trust in scientific results and machine learning tools. Additionally, this robot science enables science-over-the-network, reducing the economic impact of scientists being physically separated from their labs. We used the real-time closed-loop, autonomous system for materials exploration and optimization (CAMEO) at the synchrotron beamline to accelerate the fundamentally interconnected tasks of rapid phase mapping and property optimization, with each cycle taking seconds to minutes, resulting in the discovery of a novel epitaxial nanocomposite phase-change memory material.

The appearance of the double-descent risk phenomenon has received growing interest in the machine learning and statistics community, as it challenges well-understood notions behind the U-shaped train-test curves. Motivated through Rissanen's minimum description length (MDL), Balasubramanian's Occam's Razor, and Amari's information geometry, we investigate how the logarithm of the model volume: $\log V$, works to extend intuition behind the AIC and BIC model selection criteria. We find that for the particular model classes of isotropic linear regression and statistical lattices, the $\log V$ term may be decomposed into a sum of distinct components, each of which assist in their explanations of the appearance of this phenomenon. In particular they suggest why generalization error does not necessarily continue to grow with increasing model dimensionality.

Bayesian low-rank matrix factorization techniques have become an essential tool for relational data analysis and matrix completion. A standard approach is to assign zero-mean Gaussian priors on the columns or rows of factor matrices to create a conjugate system. This choice of prior leads to simple implementations; however it also causes symmetries in the posterior distribution that can severely reduce the efficiency of Markov-chain Monte-Carlo (MCMC) sampling approaches. In this paper, we propose a simple modification to the prior choice that provably breaks these symmetries and maintains/improves accuracy. Specifically, we provide conditions that the Gaussian prior mean and covariance must satisfy so the posterior does not exhibit invariances that yield sampling difficulties. For example, we show that using non-zero linearly independent prior means significantly lowers the autocorrelation of MCMC samples, and can also lead to lower reconstruction errors.