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Despite their popularity for graph structured data, existing Graph Neural Networks (GNNs) have inherent limitations for fundamental graph problems such as shortest paths, k-connectivity, minimum spanning tree and minimum cuts. In these instances, it is known that one needs GNNs of high depth, scaling at a polynomial rate with the number of nodes n, to provably encode the solution space, in turn affecting their statistical efficiency.
 
 In this work we propose a new hybrid architecture to overcome this limitation. Our proposed architecture that we call as GNNplus networks involve a combination of multiple parallel low depth GNNs along with simple pooling layers involving low depth fully connected networks. We provably demonstrate that for many graph problems, the solution space can be encoded by GNNplus networks using depth that scales only poly-logarithmically in the number of nodes. This also has statistical advantages that we demonstrate via generalization bounds for GNNplus networks. We empirically show the effectiveness of our proposed architecture for a variety of graph problems and real world classification problems.

AAAI 2022

Beyond GNNs: An Efficient Architecture for Graph Problems

We are pleased to announce the Thirty-Eighth AAAI Conference on Artificial Intelligence (AAAI-24), which will be held in Vancouver, British Columbia at the Vancouver Convention Centre – West Building from 20-27 February, 2024.

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-24 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and a range of other activities to be announced.

We expect for AAAI-24 to be an in-person conference – one author of all accepted papers will be expected to present work in person unless there are exceptional circumstances that prevent this.<br><br><br><br>

In order to access the AAAI-24 event page you need to register [here](https://aaai.org/aaai-conference/registration/)

AAAI 2024

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. 

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. 

Modeling the preferences of agents over a set of alternatives is a principal concern in many areas. The dominant approach has been to find a single reward/utility function with the property that alternatives yielding higher rewards are preferred over alternatives yielding lower rewards. However, in many settings, preferences are based on multipleâ€”often competingâ€”objectives; a single reward function is not adequate to represent such preferences. This paper proposes a method for inferring multi-objective reward-based representations of an agent's observed preferences. We model the agent's priorities over different objectives as entering lexicographically, so that objectives with lower priorities matter only when the agent is indifferent with respect to objectives with higher priorities. We offer two example applications in healthcareâ€”one inspired by cancer treatment, the other inspired by organ transplantationâ€”to illustrate how the lexicographically-ordered rewards we learn can provide a better understanding of a decision-maker's preferences and help improve policies when used in reinforcement learning.

Inferring Lexicographically-Ordered Rewards from Preferences

Mixed-integer programming (MIP) technology offers a generic way of formulating and solving combinatorial optimization problems. While generally reliable, state-of-the-art MIP solvers base many crucial decisions on hand-crafted heuristics, largely ignoring common patterns within a given instance distribution of the problem of interest. Here, we propose MIP-GNN, a general framework for enhancing such solvers with data-driven insights. By encoding the variable-constraint interactions of a given mixed-integer linear program (MILP) as a bipartite graph, we leverage state-of-the-art graph neural network architectures to predict variable biases, i.e., component-wise averages of (near) optimal solutions, indicating how likely a variable will be set to 0 or 1 in (near) optimal solutions of binary MILPs. In turn, the predicted biases stemming from a single, once-trained model are used to guide the solver, replacing heuristic components. We integrate MIP-GNN into a state-of-the-art MIP solver, applying it to tasks such as node selection and warm-starting, showing significant improvements compared to the default setting of the solver on two classes of challenging binary MILPs. Our code and appendix are publicly available at https://github.com/lyeskhalil/mipGNN.

MIP-GNN: A Data-Driven Framework for Guiding Combinatorial Solvers

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.

Fourier Representations for Black-Box Optimization over Categorical Variables

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.

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