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Metric clustering is fundamental in areas ranging from Combinatorial Optimization and Data Mining, to Machine Learning and Operations Research. However, in a variety of situations we may have additional requirements or knowledge, distinct from the underlying metric, regarding which pairs of points should be clustered together. To capture and analyze such scenarios, we introduce a novel family of stochastic pairwise constraints, which we incorporate into several essential clustering objectives (radius/median/means). Moreover, we demonstrate that these constraints can succinctly model an intriguing collection of applications, including among others Individual Fairness in clustering and Must-link constraints in semi-supervised learning. Our main result consists of a general framework that yields approximation algorithms with provable guarantees for important clustering objectives, while at the same time producing solutions that respect the stochastic pairwise constraints. Furthermore, for certain objectives we devise improved results in the case of Must-link constraints, which are also the best possible from a theoretical perspective. Finally, we present experimental evidence that validates the effectiveness of our algorithms.

AAAI 2021

Fairness, Semi-Supervised Learning, and More: A General Framework for Clustering with Stochastic Pairwise Constraints

We are pleased to announce the Fortieth AAAI Conference on Artificial Intelligence (AAAI-26), which will be held in Singapore EXPO from January 20 to January 27, 2026.

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AAAI 2026

We are pleased to announce the Fortieth AAAI Conference on Artificial Intelligence (AAAI-26), which will be held in Singapore EXPO from January 20 to January 27, 2026.

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. 

Alzheimerâ€™s Disease (AD) is a chronic neurodegenerative disease that causes severe problems in patientsâ€™ thinking, memory, and behavior. An early diagnosis is crucial to prevent AD progression; to this end, many algorithmic approaches have recently been proposed to predict cognitive decline. However, these predictive models often fail to integrate heterogeneous genetic and neuroimaging biomarkers and struggle to handle missing data. In this work we propose a novel objective function and an associated optimization algorithm to identify cognitive decline related to AD. Our approach is designed to incorporate dynamic neuroimaging data by way of a participant-specific augmentation combined with multimodal data integration aligned via a regression task. Our approach, in order to incorporate additional side-information, utilizes structured regularization techniques popularized in recent AD literature. Armed with the fixed-length vector representation learned from the multimodal dynamic and static modalities, conventional machine learning methods can be used to predict the clinical outcomes associated with AD.  Our experimental results show that the proposed augmentation model improves the prediction performance on cognitive assessment scores for a collection of popular machine learning algorithms. The results of our approach are interpreted to validate existing genetic and neuroimaging biomarkers that have been shown to be predictive of cognitive decline.

Integrating Static and Dynamic Data for Improved Prediction of Cognitive Declines Using Augmented Genotype-Phenotype Representations

Probabilistic forecasting of high dimensional multivariate time series is a notoriously challenging task, both in terms of computational burden and distribution modeling. Most previous work either makes simple distribution assumptions or abandons modeling cross-series correlations.  A promising line of work exploits scalable matrix factorization for latent-space forecasting, but is limited to linear embeddings, unable to model distributions, and not trainable end-to-end when using deep learning forecasting. We introduce a novel temporal latent auto-encoder method which enables nonlinear factorization of multivariate time series, learned end-to-end with a temporal deep learning latent space forecast model. By imposing a probabilistic latent space model, complex distributions of the input series are modeled via the decoder.  
 Extensive experiments demonstrate that our model achieves state-of-the-art performance on many popular multivariate datasets, with gains sometimes as high as 50% for several standard metrics.

Temporal Latent Autoencoder: A Method for Probabilistic Multivariate Time Series Forecasting

Accurate prediction of the transmission of epidemic diseases such as COVID-19 is crucial for implementing effective mitigation measures. In this work, we develop a tensor method to predict the evolution of epidemic trends for many regions simultaneously. We construct a 3-way spatio-temporal tensor (location, attribute, time) of case counts and propose a nonnegative tensor factorization with latent epidemiological model regularization named STELAR. Unlike standard tensor factorization methods which cannot predict slabs ahead, STELAR enables long-term prediction by incorporating latent temporal regularization through a system of discrete-time difference equations of a widely adopted epidemiological model. We use latent instead of location/attribute-level epidemiological dynamics to capture common epidemic profile sub-types and improve collaborative learning and prediction. We conduct experiments using  both county- and state-level COVID-19 data and show that our model can identify interesting latent patterns of the epidemic. Finally, we evaluate the predictive ability of our method and show superior performance compared to the baselines, achieving up to 21% lower root mean square error and 25% lower mean absolute error for county-level prediction.

STELAR: Spatio-Temporal Tensor Factorization with Latent Epidemiological Regularization

We propose a hierarchical normalizing flow model for generating molecular graphs. The model produces new molecular structures from a single-node graph by recursively splitting every node into two. All operations are invertible and can be used as plug-and-play modules. The hierarchical nature of the latent codes allows for precise changes in the resulting graph: perturbations in the first layer cause global structural changes, while perturbations in the consequent layers change the resulting molecule only marginally. Proposed model outperforms existing generative graph models on the distribution learning task. We also show successful experiments on global and constrained optimization of chemical properties using latent codes of the model.

MolGrow: A Graph Normalizing Flow for Hierarchical Molecular Generation

Scores based on Shapley values are widely used for providing explanations to classification results over machine learning models. A prime example of this is the influential SHAP-score, a version of the Shapley value that can help explain the result of a learned model on a specific entity by assigning a score to every feature. While in general computing Shapley values is a computationally intractable problem, it has recently been claimed that the SHAP-score can be computed in polynomial time over the class of decision trees. In this paper, we provide a proof of a stronger result over Boolean models: the SHAP-score can be computed in polynomial time over deterministic and decomposable Boolean circuits. Such circuits, also known as tractable Boolean circuits, generalize a wide range of Boolean circuits and binary decision diagrams classes, including binary decision trees, Ordered Binary Decision Diagrams (OBDDs) and Free Binary Decision Diagrams (FBDDs). We also establish the computational limits of the notion of SHAP-score by observing that, under a mild condition, computing it over a class of Boolean models is always polynomially as hard as the model counting problem for that class. This implies that both determinism and decomposability are essential properties for the circuits that we consider, as removing one or the other renders the problem of computing the SHAP-score intractable (namely, #P-hard).

The Tractability of SHAP-Score-Based Explanations for Classification over Deterministic and Decomposable Boolean Circuits

Fairness in machine learning is getting rising attention as it is directly related to real-world applications and social problems. Recent methods have been explored to alleviate the discrimination between certain demographic groups that are characterized by sensitive attributes (such as race, age, or gender). Some studies have found that the data itself is biased, so training directly on the data causes unfair decision making. Models directly trained on raw data can replicate or even exacerbate bias in the prediction between demographic groups. This leads to vastly different prediction performance in different demographic groups. In order to address this issue, we propose a new approach to improve machine learning fairness by generating fair data. We introduce a generative model to generate cross-domain samples w.r.t. multiple sensitive attributes. This ensures that we can generate infinite number of samples that are balanced \wrt both target label and sensitive attributes to enhance fair prediction. By training the classifier solely with the synthetic data and then transfer the model to real data, we can overcome the under-representation problem which is non-trivial since collecting real data is extremely time and resource consuming. We provide empirical evidence to demonstrate the benefit of our model with respect to both fairness and accuracy.

Constructing a Fair Classifier with Generated Fair Data

We propose a hypothesis disparity regularized mutual information maximization (HDMI) approach to tackle unsupervised hypothesis transfer---as an effort towards unifying hypothesis transfer learning (HTL) and unsupervised domain adaptation (UDA)---where the knowledge from a source domain is transferred solely through hypotheses and adapted to the target domain in an unsupervised manner. In contrast to the prevalent HTL and UDA approaches that typically use a single hypothesis, HDMI employs multiple hypotheses to leverage the underlying distributions of the source and target hypotheses. To better utilize the crucial relationship among different hypotheses---as opposed to unconstrained optimization of each hypothesis independently---while adapting to the unlabeled target domain through mutual information maximization, HDMI incorporates a hypothesis disparity regularization that coordinates the target hypotheses jointly learn better target representations while preserving more transferable source knowledge with better-calibrated prediction uncertainty. HDMI achieves state-of-the-art adaptation performance on benchmark datasets for UDA in the context of HTL, without the need to access the source data during the adaptation.

Hypothesis Disparity Regularized Mutual information Maximization

Often---for example in war games, strategy video games, and financial simulations---the game is given to us only as a black-box simulator in which we can play it. In these settings, since the game may have unknown nature action distributions (from which we can only obtain samples) and/or be too large to expand fully, it can be difficult to compute strategies with guarantees on exploitability. Recent work (Zhang and Sandholm 2020) resulted in a notion of certificate for extensive-form games that allows exploitability guarantees while not expanding the full game tree. However, that work assumed that the black box could sample or expand arbitrary nodes of the game tree at any time, and that a series of exact game solves (via, for example, linear programming) can be conducted to compute the certificate. Each of those two assumptions severely restricts the practical applicability of that method. In this work, we relax both of the assumptions. We show that high-probability certificates can be obtained with a black box that can do nothing more than play through games, using only a regret minimizer as a subroutine. As a bonus, we obtain an equilibrium-finding algorithm with $\tilde O(1/\sqrt{T})$ convergence rate in the extensive-form game setting that does not rely on a sampling strategy with lower-bounded reach probabilities (which MCCFR assumes). We demonstrate experimentally that, in the black-box setting, our methods are able to provide nontrivial exploitability guarantees while expanding only a small fraction of the game tree.

Finding and Certifying (Near-)Optimal Strategies in Black-Box Extensive-Form Games

Resource usage of production workloads running on shared compute clusters often fluctuate significantly across time. While simultaneous spike in the resource usage between two workloads running on the same machine can create performance degradation, unused resources in a machine results in wastage and undesirable operational characteristics for a compute cluster. Prior works did not consider such temporal resource fluctuations or their alignment for scheduling decisions. Due to the variety of time-varying workloads, their complex resource usage characteristics, it is challenging to design well-defined heuristics for scheduling them optimally across different machines in a cluster. In this paper, we propose a Deep Reinforcement Learning (DRL) based approach to exploit various temporal resource usage patterns of time varying workloads as well as a technique for creating equivalence classes among a large number of production workloads to improve scalability of our method. Validations with real production traces from Google and Alibaba show that our technique can significantly improve metrics for operational excellence (e.g. utilization, fragmentation, resource exhaustion etc.) for a cluster, compared to the baselines.

Scheduling of Time-Varying Workloads Using Reinforcement Learning

The Q-learning algorithm is known to be affected by the maximization bias, i.e. the systematic overestimation of action values, an important issue that has recently received renewed attention. Double Q-learning has been proposed as an efficient algorithm to mitigate this bias. However, this comes at the price of an underestimation of action values, in addition to increased memory requirements and a slower convergence.
In this paper, we introduce a new way to address the maximization bias in the form of a "self-correcting algorithm" for approximating the maximum of an expected value. Our method balances the overestimation of the single estimator used in conventional Q-learning and the underestimation of the double estimator used in Double Q-learning. Applying this strategy to Q-learning results in Self-correcting Q-learning. We show theoretically that this new algorithm enjoys the same convergence guarantees as Q-learning while being more accurate. Empirically, it performs better than Double Q-learning in domains with rewards of high variance, and it even attains faster convergence than Q-learning in domains with rewards of zero or low variance. These advantages transfer to a Deep Q Network implementation that we call Self-correcting DQN and which outperforms regular DQN and Double DQN on several tasks in the Atari 2600 domain.

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