United States

Optimization of real-world black-box functions defined over purely categorical variables is an active area of research. In particular, optimization and design of biological sequences with specific functional or structural properties have a profound impact in medicine, materials science, and biotechnology. Standalone search algorithms, such as simulated annealing (SA) and Monte Carlo tree search (MCTS), are typically used for such optimization problems. In order to improve the performance and sample efficiency of such algorithms, we propose to use existing methods in conjunction with a surrogate model for the black-box evaluations over purely categorical variables. To this end, we present two different representations, a group-theoretic Fourier expansion and an abridged one-hot encoded Boolean Fourier expansion. To learn such representations, we consider two different settings to update our surrogate model. First, we utilize an adversarial online regression setting where Fourier characters of each representation are considered as experts and their respective coefficients are updated via an exponential weight update rule each time the black box is evaluated. Second, we consider a Bayesian setting where queries are selected via Thompson sampling and the posterior is updated via a sparse Bayesian regression model (over our proposed representation) with a regularized horseshoe prior. Numerical experiments over synthetic benchmarks as well as real-world RNA sequence optimization and design problems demonstrate the representational power of the proposed methods, which achieve competitive or superior performance compared to state-of-the-art counterparts, while improving the computation cost and/or sample efficiency, substantially.

AAAI 2022

Fourier Representations for Black-Box Optimization over Categorical Variables

The Conference on Uncertainty in Artificial Intelligence (UAI) is one of the premier international conferences on research related to knowledge representation, learning, and reasoning in the presence of uncertainty. It is supported by the [Association for Uncertainty in Artificial Intelligence (AUAI).](https://www.auai.org/)

The 37th Conference on Uncertainty in Artificial Intelligence (UAI 2021) is held fully online. We have an exciting program consisting of keynote talks by [Susan Murphy](https://www.auai.org/uai2021/program?block=A), [Eric Horvitz](https://www.auai.org/uai2021/program?block=B), [Lenka Zdeborová](https://www.auai.org/uai2021/program?block=C), [Judea Pearl](https://www.auai.org/uai2021/program?block=D) and [Ankur Moitra](https://www.auai.org/uai2021/program?block=E), a town hall meeting, peer-reviewed papers, and three workshops. The main conference is single-track and each paper is show-cased with a live component (either a live discussion and Q&A, or a live lightning talk). All papers are also featured in video presentations and in poster sessions in gather.town. The three parallel workshops on Friday allow for smaller meetings on current topics.

The walkthrough video below shows how you can navigate this site and use the different possibilities for interaction: UAIsland2021 on gather.town for posters and social interactions, the mementor platform for virtual mentoring sessions, and the chat and Q&A systems for discussions about talks and posters.

Have a great UAI 2021! 
<br>
<br>Cassio de Campos and Marloes Maathuis
<br>UAI 2021 Program Chairs
<br>uai2021programchairs@gmail.com

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UAI 2021

The Conference on Uncertainty in Artificial Intelligence (UAI) is one of the premier international conferences on research related to knowledge representation, learning, and reasoning in the presence of uncertainty. It is supported by the [Association for Uncertainty in Artificial Intelligence (AUAI).](https://www.auai.org/)

technical paper

The purpose of the AAAI conference is to promote research in artificial intelligence (AI) and scientific exchange among AI researchers, practitioners, scientists, and engineers in affiliated disciplines. 

Machine learning methods such as deep neural networks (DNNs), despite their success across different domains, are known to often generate incorrect predictions with high confidence on inputs outside their training distribution. The deployment of DNNs in safety-critical domains requires detection of out-of-distribution (OOD) data so that DNNs can abstain from making predictions on those. A number of methods have been recently developed for OOD detection, but there is still room for improvement. We propose the new method iDECODe, leveraging in-distribution equivariance for conformal OOD detection. It relies on a novel base non-conformity measure and a new aggregation method, used in the inductive conformal anomaly detection framework, thereby guaranteeing a bounded false detection rate. We demonstrate the efficacy of iDECODe by experiments on image and audio datasets, obtaining state-of-the-art results. We also show that iDECODe can detect adversarial examples. Code, pre-trained models, and data are available at  https://github.com/ramneetk/iDECODe.

iDECODe: In-Distribution Equivariance for Conformal Out-of-Distribution Detection

Formulating real-world optimization problems often begins with making predictions from historical data (e.g., an optimizer that aims to recommend fast routes relies upon travel-time predictions). Typically, learning the prediction model used to generate the optimization problem and solving that problem are performed in two separate stages. Recent work has showed how such prediction models can be learned end-to-end by differentiating through the optimization task. Such methods often yield empirical improvements, which are typically attributed to end-to-end making better error tradeoffs than the standard loss function used in a two-stage solution. We refine this explanation and more precisely characterize when end-to-end can improve performance. When prediction targets are stochastic, a two-stage solution must make an a priori choice about which statistics of the target distribution to model---we consider expectations over prediction targets---while an end-to-end solution can make this choice adaptively. We show that the performance gap between a two-stage and end-to-end approach is closely related to the \emph{price of correlation} concept in stochastic optimization and show the implications of some existing POC results for the predict-then-optimize problem. We then consider a novel and particularly practical setting, where multiple prediction targets are combined to obtain each of the objective function's coefficients. We give explicit constructions where (1) two-stage performs unboundedly worse than end-to-end; and (2) two-stage is optimal. 
 We use simulations to experimentally quantify performance gaps and identify a wide range of real-world applications from the literature whose objective functions rely on multiple prediction targets, suggesting that end-to-end learning could yield significant improvements.

The Perils of Learning Before Optimizing

This paper studies bandit algorithms under data poisoning attacks in a bounded reward setting. We consider a strong attacker model in which the attacker can observe both the selected actions and their corresponding rewards, and can contaminate the rewards with additive noise. We show that any bandit algorithm with regret O(log T) can be forced to suffer a regret O(T) with an expected amount of contamination O(log T). This amount of contamination is also necessary, as we prove that there exists an O(log T) regret bandit algorithm, specifically the classical UCB, that requires Omega(log T) amount of contamination to suffer regret Omega(T). To combat such poisoning attacks, our second main contribution is to propose verification based mechanisms, which use limited verification to access a limited number of uncontaminated rewards. In particular, for the case of unlimited verifications, we show that with O(log T) expected number of verifications, a simple modified version of the Explore-then-Commit type bandit algorithm can restore the order optimal O(log T) regret irrespective of the amount of contamination used by the attacker. 
 
We also provide a UCB-like verification scheme, called Secure-UCB, that also enjoys full recovery from any attacks, also with O(log T) expected number of verifications. To derive a matching lower bound on the number of verifications, we also prove that for any order-optimal bandit algorithm, this number of verifications O(log T) is necessary to recover the order-optimal regret. On the other hand, when the number of verifications is bounded above by a budget B, we propose a novel algorithm, Secure-BARBAR, which provably achieves O(min(C,T/sqrt(B))) regret with high probability against weak attackers (i.e., attackers who have to place the contamination before seeing the actual pulls of the bandit algorithm), where C is the total amount of contamination by the attacker, which breaks the known Omega(C) lower bound of the non-verified setting if C is large.

Saving Stochastic Bandits from Poisoning Attacks via Limited Data Verification

We study the problem of learning generative adversarial networks (GANs) for a rare class of an unlabeled dataset subject to a labeling budget. This problem is motivated from practical applications in domains including security (e.g., synthesizing packets for DNS amplification attacks), systems and networking (e.g., synthesizing workloads that trigger high resource usage), and machine learning (e.g., generating images from a rare class). Existing approaches are unsuitable, either requiring fully-labeled datasets or sacrificing the fidelity of the rare class for that of the common classes. We propose RareGAN, a novel synthesis of three key ideas: (1) extending conditional GANs to use labelled and unlabelled data for better generalization; (2) an active learning approach that requests the most useful labels; and (3) a weighted loss function to favor learning the rare class. We show that RareGAN achieves a better fidelity-diversity tradeoff on the rare class than prior work across different applications, budgets, rare class fractions, GAN losses, and architectures.

RareGAN: Generating Samples for Rare Classes

In online recommendation, customers arrive in a sequential and stochastic manner from an underlying distribution and the online decision model recommends a chosen item for each arriving individual based on some strategy. We study how to recommend an item at each step to maximize the expected reward while achieving user-side fairness for customers, i.e., customers who share similar profiles will receive a similar reward regardless of their sensitive attributes and items being recommended. By incorporating causal inference into bandits and adopting soft intervention to model the arm selection strategy, we first propose the d-separation based UCB algorithm (D-UCB) to explore the utilization of the d-separation set in reducing the amount of exploration needed to achieve low cumulative regret. Based on that, we then propose the fair causal bandit (F-UCB) for achieving the counterfactual individual fairness. Both theoretical analysis and empirical evaluation demonstrate effectiveness of our algorithms.

Achieving Counterfactual Fairness for Causal Bandit

We study the problem of learning a Bayesian network (BN) of a set of variables when structural side information about the system is available. It is well known that learning the structure of a general BN is both computationally and statistically challenging. However, often in many applications, side information about the underlying structure can potentially reduce the learning complexity. In this paper, we develop a recursive constraint-based algorithm that efficiently incorporates such knowledge (i.e., side information) into the learning process. In particular, we study two types of structural side information about the underlying BN: (I) an upper bound on its clique number is known, or (II) it is diamond-free. We provide theoretical guarantees for the learning algorithms, including the worst-case number of tests required in each scenario. As a consequence of our work, we show that bounded treewidth BNs can be learned with polynomial complexity. Furthermore, we evaluate the performance and the scalability of our algorithms in both synthetic and real-world structures and show that they outperform the state-of-the-art structure learning algorithms.

Learning Bayesian Networks in the Presence of Structural Side Information

Information retrieval (IR) is essential in search engines and dialogue systems as well as natural language processing tasks such as open-domain question answering. IR serve an important function in the biomedical domain, where content and sources of scientific knowledge may evolve rapidly. Although neural retrievers have surpassed traditional IR approaches such as TF-IDF and BM25 in standard open-domain question answering tasks, they are still found lacking in the biomedical domain. In this paper, we seek to improve information retrieval (IR) using neural retrievers (NR) in the biomedical domain, and achieve this goal using a three-pronged approach. First, to tackle the relative lack of data in the biomedical domain, we propose a template-based question generation method that can be leveraged to train neural retriever models. Second, we develop two novel pre-training tasks that are closely aligned to the downstream task of information retrieval. Third, we introduce the ``Poly-DPR'' model which encodes each context into multiple context vectors. Extensive experiments and analysis on the BioASQ challenge suggest that our proposed method leads to large gains over existing neural approaches and beats BM25 in the small-corpus setting. We show that BM25 and our method can complement each other, and a simple hybrid model leads to further gains in the large corpus setting.

Improving Biomedical Information Retrieval with Neural Retrievers

Positive-Unlabeled (PU) learning methods train a classifier to distinguish between the positive and negative classes given only positive and unlabeled data. While traditional PU methods require the labeled positive samples to be an unbiased sample of the positive distribution, in practice the labeled sample is often a biased draw from the true distribution. Prior work shows that if we know the likelihood that each positive instance will be selected for labeling, referred to as the propensity score, then the biased sample can be used for PU learning. Unfortunately, no prior work has been proposed an inference strategy for which the propensity score is identifiable. In this work, we propose two sets of assumptions under which the propensity score can be uniquely determined: one in which no assumption is made on the functional form of the propensity score (requiring assumptions on the data distribution), and the second which loosens the data assumptions while assuming a functional form for the propensity score. We then propose inference strategies for each case. Our empirical study shows that our approach significantly outperforms the state-of-the-art propensity estimation methods on a rich variety of benchmark datasets.

Recovering The Propensity Score From Biased Positive Unlabeled Data

Shared autonomy refers to approaches for enabling an autonomous agent to collaborate with a human with the aim of improving human performance. However, besides improving performance, it may often also be beneficial that the agent concurrently accounts for preserving the user's experience or satisfaction of collaboration. In order to address this additional goal, we examine approaches for improving the user experience by constraining the number of interventions by the autonomous agent. We propose two model-free reinforcement learning methods that can account for both hard and soft constraints on the number of interventions. We show that not only does our method outperform the existing baseline, but also eliminates the need to manually tune a black-box hyperparameter for controlling the level of assistance. We also provide an in-depth analysis of intervention scenarios in order to further illuminate system understanding.

On Optimizing Interventions in Shared Autonomy

Standard contrastive learning approaches usually require a large number of negatives for effective unsupervised learning and often exhibit slow convergence. We suspect this behavior is due to the suboptimal selection of negatives used for offering contrast to the positives. We counter this difficulty by taking inspiration from support vector machines (SVMs) to present max-margin contrastive learning (MMCL). Our approach selects negatives as the sparse support vectors obtained via a quadratic optimization problem, and contrastiveness is enforced by maximizing the decision margin. As SVM optimization can be computationally demanding, especially in an end-to-end setting, we present simplifications that alleviate the computational burden. We validate our approach on standard vision benchmark datasets, demonstrating better performance in unsupervised representation learning over state-of-the-art, while having better empirical convergence properties.

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