Calibration of neural networks is a critical aspect to consider when incorporating machine learning models in real-world decision-making systems where the confidence of decisions are equally important as the decisions themselves. In recent years, there is a surge of research on neural network calibration and the majority of the works can be categorized into post-hoc calibration methods, defined as methods that learn an additional function to calibrate an already trained base network. In this work, we intend to understand the post-hoc calibration methods from a theoretical point of view. Especially, it is known that minimizing Negative Log-Likelihood (NLL) will lead to a calibrated network on the training set if the global optimum is attained (Bishop, 1994). Nevertheless, it is not clear learning an additional function in a post-hoc manner would lead to calibration in the theoretical sense. To this end, we prove that even though the base network ($f$) does not lead to the global optimum of NLL, by adding additional layers ($g$) and minimizing NLL by optimizing the parameters of $g$ one can obtain a calibrated network $g \circ f$. This not only provides a less stringent condition to obtain a calibrated network but also provides a theoretical justification of post-hoc calibration methods. Our experiments on various image classification benchmarks confirm the theory.

Machine learning is a powerful tool for predicting human-related outcomes, from credit scores to heart attack risks. But when deployed, learned models also affect how users act in order to improve outcomes, whether predicted or real. The standard approach to learning is agnostic to induced user actions and provides no guarantees as to the effect of actions. We provide a framework for learning predictors that are both accurate and promote good actions. For this, we introduce look-ahead regularization which, by anticipating user actions, encourages predictive models to also induce actions that improve outcomes. This regularization carefully tailors the uncertainty estimates governing confidence in this improvement to the distribution of model-induced actions. We report the results of experiments on real and synthetic data that show the effectiveness of this approach.

In Byzantine robust distributed optimization, a central server wants to train a machine learning model over data distributed across multiple workers. However, a fraction of these workers may deviate from the prescribed algorithm and send arbitrary messages to the server. While this problem has received significant attention recently, most current defenses assume that the workers have identical data. For realistic cases when the data across workers is heterogeneous (non-iid), we design new attacks which circumvent these defenses leading to significant loss of performance. We then propose a simple resampling scheme that adapts existing robust algorithms to heterogeneous datasets at a negligible computational cost. We theoretically and experimentally validate our approach, showing that combining resampling with existing robust algorithms is effective against challenging attacks.

We study the problem of learning a real-valued function that satisfies the Demographic Parity constraint. It demands the distribution of the predicted output to be independent of the sensitive attribute. We consider the case that the sensitive attribute is available for prediction. We establish a connection between fair regression and optimal transport theory, based on which we derive a close form expression for the optimal fair predictor. Specifically, we show that the distribution of this optimum is the Wasserstein barycenter of the distributions induced by the standard regression function on the sensitive groups. This result offers an intuitive interpretation of the optimal fair prediction and suggests a simple post-processing algorithm to achieve fairness. We establish risk and distribution-free fairness guarantees for this procedure. Numerical experiments indicate that our method is very effective in learning fair models, with a relative increase in error rate that is inferior to the relative gain in fairness.

Community detection methods attempt to divide a network into groups of nodes that share similar properties, thus revealing its large-scale structure. A major challenge when employing such methods is that they are often degenerate, typically yielding a complex landscape of competing answers. As an attempt to extract understanding from a population of alternative solutions, many methods exist to establish a consensus among them in the form of a single partition "point estimate" that summarizes the whole distribution. Here we show that it is in general not possible to obtain a consistent answer from such point estimates when the underlying distribution is too heterogeneous. As an alternative, we provide a comprehensive set of methods designed to characterize and summarize complex populations of partitions in a manner that captures not only the existing consensus, but also the dissensus between elements of the population. Our approach is able to model mixed populations of partitions where multiple consensuses can coexist, representing different competing hypotheses for the network structure. We also show how our methods can be used to compare pairs of partitions, how they can be generalized to hierarchical divisions, and be used to perform statistical model selection between competing hypotheses.

We cast policy gradient methods as the repeated application of two operators: a policy improvement operator $\mathcal{I}$, which maps any policy $\pi$ to a better one $\mathcal{I}\pi$, and a projection operator $\mathcal{P}$, which finds the best approximation of $\mathcal{I}\pi$ in the set of realizable policies. We use this framework to introduce operator-based versions of traditional policy gradient methods such as REINFORCE and PPO, which leads to a better understanding of their original counterparts. We also use the understanding we develop of the role of $\mathcal{I}$ and $\mathcal{P}$ to propose a new global lower bound of the expected return. This new perspective allows us to further bridge the gap between policy-based and value-based methods, showing how REINFORCE and the Bellman optimality operator, for example, can be seen as two sides of the same coin.

Operationalizing AI has become a major endeavor in both research and industry. Automated, operationalized pipelines that manage the AI application lifecycle will form a significant part of tomorrow's infrastructure workloads. To optimize operations of production-grade AI workflow platforms we can leverage existing scheduling approaches, yet it is challenging to fine-tune operational strategies that achieve application-specific cost-benefit tradeoffs while catering to the specific domain characteristics of machine learning (ML) models, such as accuracy, robustness, or fairness. We present a trace-driven simulation-based experimentation and analytics environment that allows researchers and engineers to devise and evaluate such operational strategies for large-scale AI workflow systems. Analytics data from a production-grade AI platform developed at IBM are used to build a comprehensive simulation model. Our simulation model describes the interaction between pipelines and system infrastructure, and how pipeline tasks affect different ML model metrics. We implement the model in a standalone, stochastic, discrete event simulator, and provide a toolkit for running experiments. Synthetic traces are made available for ad-hoc exploration as well as statistical analysis of experiments to test and examine pipeline scheduling, cluster resource allocation, and similar operational mechanisms.

In this paper, we initiate the study of fair clustering that ensures distributional similarity among similar individuals. In response to improving fairness in machine learning, recent papers have investigated fairness in clustering algorithms and have focused on the paradigm of statistical parity/group fairness. These efforts attempt to minimize bias against some protected groups in the population. However, to the best of our knowledge, the alternative viewpoint of individual fairness, introduced by Dwork et al. (ITCS 2012) in the context of classification, has not been considered for clustering so far. Similar to Dwork et al., we adopt the individual fairness notion which mandates that similar individuals should be treated similarly for clustering problems. We use the notion of $f$-divergence as a measure of statistical similarity that significantly generalizes the ones used by Dwork et al. We introduce a framework for assigning individuals, embedded in a metric space, to probability distributions over a bounded number of cluster centers. The objective is to ensure (a) low cost of clustering in expectation and (b) individuals that are close to each other in a given fairness space are mapped to statistically similar distributions. We provide an algorithm for clustering with $p$-norm objective ($k$-center, $k$-means are special cases) and individual fairness constraints with provable approximation guarantee. We extend this framework to include both group fairness and individual fairness inside the protected groups. Finally, we observe conditions under which individual fairness implies group fairness. We present extensive experimental evidence that justifies the effectiveness of our approach.

Density-ratio estimation via classification is a cornerstone of unsupervised learning. It has provided the foundation for state-of-the-art methods in representation learning and generative modelling, with the number of use-cases continuing to proliferate. However, it suffers from a critical limitation: it fails to accurately estimate ratios p/q for which the two densities differ significantly. Empirically, we find this occurs whenever the KL divergence between p and q exceeds tens of nats. To resolve this limitation, we introduce a new framework, telescoping density-ratio estimation (TRE), that enables the estimation of ratios between highly dissimilar densities in high-dimensional spaces. Our experiments demonstrate that TRE can yield substantial improvements over existing single-ratio methods for mutual information estimation, representation learning and energy-based modelling.

Typical architectures of Generative AdversarialNetworks make use of a unimodal latent distribution transformed by a continuous generator. Consequently, the modeled distribution always has connected support which is cumbersome when learning a disconnected set of manifolds. We formalize this problem by establishing a no free lunch theorem for the disconnected manifold learning stating an upper bound on the precision of the targeted distribution. This is done by building on the necessary existence of a low-quality region where the generator continuously samples data between two disconnected modes. Finally, we derive a rejection sampling method based on the norm of generators Jacobian and show its efficiency on several generators including BigGAN.