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Most machine learning models operate under the assumption that the training, testing and deployment data is independent and identically distributed (i.i.d.). This assumption doesn't generally hold true in a natural setting. Usually, the deployment data is subject to various types of distributional shifts. The magnitude of a model's performance is proportional to this shift in the distribution of the dataset. Thus it becomes necessary to evaluate a model's uncertainty and robustness to distributional shifts to get a realistic estimate of its expected performance on real-world data. Present methods to evaluate uncertainty and model's robustness are lacking and often fail to paint the full picture. Moreover, most analysis so far has primarily focused on classification tasks. In this paper, we propose more insightful metrics for general regression tasks using the Shifts Weather Prediction Dataset. We also present an evaluation of the baseline methods using these metrics.

This paper presents a topological learning-theoretic perspective on causal inference by introducing a series of topologies defined on general spaces of structural causal models (SCMs). As an illustration of the framework we prove a topological causal hierarchy theorem, showing that substantive assumption-free causal inference is possible only in a meager set of SCMs. Thanks to a known correspondence between open sets in the weak topology and statistically verifiable hypotheses, our results show that inductive assumptions sufficient to license valid causal inferences are statistically unverifiable in principle. Similar to no-free-lunch theorems for statistical inference, the present results clarify the inevitability of substantial assumptions for causal inference. An additional benefit of our topological approach is that it easily accommodates SCMs with infinitely many variables. We finally suggest that the framework may be helpful for the positive project of exploring and assessing alternative causal-inductive assumptions.

Learning a graph topology to reveal the underlying relationship between data entities plays an important role in various machine learning and data analysis tasks. Under the assumption that structured data vary smoothly over a graph, the problem can be formulated as a regularised convex optimisation over a positive semidefinite cone and solved by iterative algorithms. Classic methods require an explicit convex function to reflect generic topological priors, e.g. the $\ell_1$ penalty for enforcing sparsity, which limits the flexibility and expressiveness in learning rich topological structures. We propose to learn a mapping from node data to the graph structure based on the idea of learning to optimise (L2O). Specifically, our model first unrolls an iterative primal-dual splitting algorithm into a neural network. The key structural proximal projection is replaced with a variational autoencoder that refines the estimated graph with enhanced topological properties. The model is trained in an end-to-end fashion with pairs of node data and graph samples. Experiments on both synthetic and real-world data demonstrate that our model is more efficient than classic iterative algorithms in learning a graph with specific topological properties.

This paper focuses on the expected difference in borrower's repayment when there is a change in the lender's credit decisions. Classical estimators overlook the confounding effects and hence the estimation error can be magnificent. As such, we propose another approach to construct the estimators such that the error can be greatly reduced. The proposed estimators are shown to be unbiased, consistent, and robust through a combination of theoretical analysis and numerical testing. Moreover, we compare the power of estimating the causal quantities between the classical estimators and the proposed estimators. The comparison is tested across a wide range of models, including linear regression models, tree-based models, and neural network-based models, under different simulated datasets that exhibit different levels of causality, different degrees of nonlinearity, and different distributional properties. Most importantly, we apply our approaches to a large observational dataset provided by a global technology firm that operates in both the e-commerce and the lending business. We find that the relative reduction of estimation error is strikingly substantial if the causal effects are accounted for correctly.

Fashion is a complex social phenomenon. People follow fashion styles from demonstrations by experts or fashion icons. However, for machine agent, learning to imitate fashion experts from demonstrations can be challenging, especially for complex styles in environments with high-dimensional, multimodal observations. Most existing research regarding fashion outfit composition utilizes supervised learning methods to mimic the behaviors of style icons. These methods suffer from distribution shift: because the agent greedily imitates some given outfit demonstrations, it can drift away from one style to another styles given subtle differences. In this work, we propose an adversarial inverse reinforcement learning formulation to recover reward functions based on hierarchical multimodal representation (HM-AIRL) during the imitation process. The hierarchical joint representation can more comprehensively model the expert composited outfit demonstrations to recover the reward function. We demonstrate that the proposed HM-AIRL model is able to recover reward functions that are robust to changes in multimodal observations, enabling us to learn policies under significant variation between different styles.

Humans and animals show remarkable flexibility in adjusting their behaviour when their goals, or rewards in the environment change. While such flexibility is a hallmark of intelligent behaviour, these multi-task scenarios remain an important challenge for machine learning algorithms and neurobiological models alike. Factored representations can enable flexible behaviour by abstracting away general aspects of a task from those prone to change, while nonparametric methods provide a principled way of using similarity to past experiences to guide current behaviour. Here we combine the successor representation (SR), that factors the value of actions into expected outcomes and corresponding rewards, with evaluating task similarity through nonparametric inference and clustering the space of rewards. The proposed algorithm improves SR's transfer capabilities by inverting a generative model over tasks, while also explaining important neurobiological signatures of place cell representation in the hippocampus. It dynamically samples from a flexible number of distinct SR maps while accumulating evidence about the current reward context, and outperforms competing algorithms in settings with both known and unsignalled rewards changes. It reproduces the "flickering" behaviour of hippocampal maps seen when rodents navigate to changing reward locations, and gives a quantitative account of trajectory-dependent hippocampal representations (so-called splitter cells) and their dynamics. We thus provide a novel algorithmic approach for multi-task learning, as well as a common normative framework that links together these different characteristics of the brain's spatial representation.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.

This paper aims to explore models based on the extreme gradient boosting (XGBoost) approach for business risk classification. Feature selection (FS) algorithms and hyper-parameter optimizations are simultaneously considered during model training. The five most commonly used FS methods including weight by Gini, weight by Chi-square, hierarchical variable clustering, weight by correlation, and weight by information are applied to alleviate the effect of redundant features. Two hyper-parameter optimization approaches, random search (RS) and Bayesian tree-structured Parzen Estimator (TPE), are applied in XGBoost. The effect of different FS and hyper-parameter optimization methods on the model performance are investigated by the Wilcoxon Signed Rank Test. The performance of XGBoost is compared to the traditionally utilized logistic regression (LR) model in terms of classification accuracy, area under the curve (AUC), recall, and F1 score obtained from the 10-fold cross validation. Results show that hierarchical clustering is the optimal FS method for LR while weight by Chi-square achieves the best performance in XG-Boost. Both TPE and RS optimization in XGBoost outperform LR significantly. TPE optimization shows a superiority over RS since it results in a significantly higher accuracy and a marginally higher AUC, recall and F1 score. Furthermore, XGBoost with TPE tuning shows a lower variability than the RS method. Finally, the ranking of feature importance based on XGBoost enhances the model interpretation. Therefore, XGBoost with Bayesian TPE hyper-parameter optimization serves as an operative while powerful approach for business risk modeling.

Matter evolved under influence of gravity from minuscule density fluctuations. Non-perturbative structure formed hierarchically over all scales, and developed non-Gaussian features in the Universe, known as the Cosmic Web. To fully understand the structure formation of the Universe is one of the holy grails of modern astrophysics. Astrophysicists survey large volumes of the Universe and employ a large ensemble of computer simulations to compare with the observed data in order to extract the full information of our own Universe. However, to evolve trillions of galaxies over billions of years even with the simplest physics is a daunting task. We build a deep neural network, the Deep Density Displacement Model (hereafter D$^3$M), to predict the non-linear structure formation of the Universe from simple linear perturbation theory. Our extensive analysis, demonstrates that D$^3$M outperforms the second order perturbation theory (hereafter 2LPT), the commonly used fast approximate simulation method, in point-wise comparison, 2-point correlation, and 3-point correlation. We also show that D$^3$M is able to accurately extrapolate far beyond its training data, and predict structure formation for significantly different cosmological parameters. Our study proves, for the first time, that deep learning is a practical and accurate alternative to approximate simulations of the gravitational structure formation of the Universe.

In this paper we introduce a covariance framework for the analysis of EEG and MEG data that takes into account observed temporal stationarity on small time scales and trial-to-trial variations. We formulate a model for the covariance matrix, which is a Kronecker product of three components that correspond to space, time and epochs/trials, and consider maximum likelihood estimation of the unknown parameter values. An iterative algorithm that finds approximations of the maximum likelihood estimates is proposed. We perform a simulation study to assess the performance of the estimator and investigate the influence of different assumptions about the covariance factors on the estimated covariance matrix and on its components. Apart from that, we illustrate our method on real EEG and MEG data sets. The proposed covariance model is applicable in a variety of cases where spontaneous EEG or MEG acts as source of noise and realistic noise covariance estimates are needed for accurate dipole localization, such as in evoked activity studies, or where the properties of spontaneous EEG or MEG are themselves the topic of interest, such as in combined EEG/fMRI experiments in which the correlation between EEG and fMRI signals is investigated.