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  1. Cussens, James ; Zhang, Kun (Ed.)
    Nonlinear monotone transformations are used extensively in normalizing flows to construct invertible triangular mappings from simple distributions to complex ones. In existing literature, monotonicity is usually enforced by restricting function classes or model parameters and the inverse transformation is often approximated by root-finding algorithms as a closed-form inverse is unavailable. In this paper, we introduce a new integral-based approach termed: Atomic Unrestricted Time Machine (AUTM), equipped with unrestricted integrands and easy-to-compute explicit inverse. AUTM offers a versatile and efficient way to the design of normalizing flows with explicit inverse and unrestricted function classes or parameters. Theoretically, we present a constructive proof that AUTM is universal: all monotonic normalizing flows can be viewed as limits of AUTM flows. We provide a concrete example to show how to approximate any given monotonic normalizing flow using AUTM flows with guaranteed convergence. The result implies that AUTM can be used to transform an existing flow into a new one equipped with explicit inverse and unrestricted parameters. The performance of the new approach is evaluated on high dimensional density estimation, variational inference and image generation. Experiments demonstrate superior speed and memory efficiency of AUTM. 
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  2. Cussens, James ; Zhang, Kun (Ed.)
    Metric elicitation is a recent framework for eliciting classification performance metrics that best reflect implicit user preferences based on the task and context. However, available elicitation strategies have been limited to linear (or quasi-linear) functions of predictive rates, which can be practically restrictive for many applications including fairness. This paper develops a strategy for eliciting more flexible multiclass metrics defined by quadratic functions of rates, designed to reflect human preferences better. We show its application in eliciting quadratic violation-based group-fair metrics. Our strategy requires only relative preference feedback, is robust to noise, and achieves near-optimal query complexity. We further extend this strategy to eliciting polynomial metrics – thus broadening the use cases for metric elicitation. 
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  3. Cussens, James ; Zhang, Kun (Ed.)
    A major limiting factor in graphical model inference is the complexity of computing the partition function. Exact message-passing algorithms such as Bucket Elimination (BE) require exponential memory to compute the partition function; therefore, approximations are necessary. In this paper, we build upon a recently introduced methodology called Deep Bucket Elimination (DBE) that uses classical Neural Networks to approximate messages generated by BE for large buckets. The main feature of our new scheme, renamed NeuroBE, is that it customizes the architecture of the neural networks, their learning process and in particular, adapts the loss function to the internal form or distribution of messages. Our experiments demonstrate significant improvements in accuracy and time compared with the earlier DBE scheme. 
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  4. Cussens, James ; Zhang, Kun (Ed.)
    We investigate the problem of combinatorial multi-armed bandits with stochastic submodular (in expectation) rewards and full-bandit feedback, where no extra information other than the reward of selected action at each time step $t$ is observed. We propose a simple algorithm, Explore-Then-Commit Greedy (ETCG) and prove that it achieves a $(1-1/e)$-regret upper bound of $\mathcal{O}(n^\frac{1}{3}k^\frac{4}{3}T^\frac{2}{3}\log(T)^\frac{1}{2})$ for a horizon $T$, number of base elements $n$, and cardinality constraint $k$. We also show in experiments with synthetic and real-world data that the ETCG empirically outperforms other full-bandit methods. 
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  5. Cussens, James ; Zhang, Kun (Ed.)
    The importance of designing proteins, such as high affinity antibodies, has become ever more apparent. Computational Protein Design can cast such design problems as optimization tasks with the objective of maximizing K*, an approximation of binding affinity. Here we lay out a graphical model framework for K* optimization that enables use of compact AND/OR search algorithms. We designed an AND/OR branch-and-bound algorithm, AOBB-K*, for optimizing K* that is guided by a new K* heuristic and can incorporate specialized performance improvements with theoretical guarantees. As AOBB-K* is inspired by algorithms from the well studied task of Marginal MAP, this work provides a foundation for harnessing advancements in state-of-the-art mixed inference schemes and adapting them to protein design. 
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  6. Schölkopf, Bernhard ; Uhler, Caroline ; Zhang, Kun (Ed.)
    Fairness of machine learning algorithms has been of increasing interest. In order to suppress or eliminate discrimination in prediction, various notions as well as approaches have been proposed to impose fairness. Given a notion of fairness, an essential problem is then whether or not it can always be attained, even if with an unlimited amount of data. This issue is, however, not well addressed yet. In this paper, focusing on the Equalized Odds notion of fairness, we consider the attainability of this criterion and, furthermore, if it is attainable, the optimality of the prediction performance under various settings. In particular, for prediction performed by a deterministic function of input features, we give conditions under which Equalized Odds can hold true; if the stochastic prediction is acceptable, we show that under mild assumptions, fair predictors can always be derived. For classification, we further prove that compared to enforcing fairness by post-processing, one can always benefit from exploiting all available features during training and get potentially better prediction performance while remaining fair. Moreover, while stochastic prediction can attain Equalized Odds with theoretical guarantees, we also discuss its limitation and potential negative social impacts. 
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  7. Zhang, Kun ; Uhler, Caroline ; Scholkopf, Bernard. (Ed.)
    Recently there has been sustained interest in modifying prediction algorithms to satisfy fairness constraints. These constraints are typically complex nonlinear functionals of the observed data distribution. Focusing on the path-specific causal constraints, we introduce new theoretical results and optimization techniques to make model training easier and more accurate. Specifically, we show how to reparameterize the observed data likelihood such that fairness constraints correspond directly to parameters that appear in the likelihood, transforming a complex constrained optimization objective into a simple optimization problem with box constraints. We also exploit methods from empirical likelihood theory in statistics to improve predictive performance by constraining baseline covariates, without requiring parametric models. We combine the merits of both proposals to optimize a hybrid reparameterized likelihood. The techniques presented here should be applicable more broadly to fair prediction proposals that impose constraints on predictive models. 
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  8. Scholkopf, Bernhard ; Uhler, Caroline ; Zhang, Kun (Ed.)
    In order to test if a treatment is perceptibly different from a placebo in a randomized experiment with covariates, classical nonparametric tests based on ranks of observations/residuals have been employed (eg: by Rosenbaum), with finite-sample valid inference enabled via permutations. This paper proposes a different principle on which to base inference: if — with access to all covariates and outcomes, but without access to any treatment assignments — one can form a ranking of the subjects that is sufficiently nonrandom (eg: mostly treated followed by mostly control), then we can confidently conclude that there must be a treatment effect. Based on a more nuanced, quantifiable, version of this principle, we design an interactive test called i-bet: the analyst forms a single permutation of the subjects one element at a time, and at each step the analyst bets toy money on whether that subject was actually treated or not, and learns the truth immediately after. The wealth process forms a real-valued measure of evidence against the global causal null, and we may reject the null at level if the wealth ever crosses 1= . Apart from providing a fresh “game-theoretic” principle on which to base the causal conclusion, the i-bet has other statistical and computational benefits, for example (A) allowing a human to adaptively design the test statistic based on increasing amounts of data being revealed (along with any working causal models and prior knowledge), and (B) not requiring permutation resampling, instead noting that under the null, the wealth forms a nonnegative martingale, and the type-1 error control of the aforementioned decision rule follows from a tight inequality by Ville. Further, if the null is not rejected, new subjects can later be added and the test can be simply continued, without any corrections (unlike with permutation p-values). Numerical experiments demonstrate good power under various heterogeneous treatment effects. We first describe i-bet test for two-sample comparisons with unpaired data, and then adapt it to paired data, multi-sample comparison, and sequential settings; these may be viewed as interactive martingale variants of the Wilcoxon, Kruskal-Wallis, and Friedman tests. 
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