Predicting potential and counterfactual outcomes from observational data is central to individualized decision-making, particularly in clinical settings where treatment choices must be tailored to each patient rather than guided solely by population averages. We propose PO-Flow, a continuous normalizing flow (CNF) framework for causal inference that jointly models potential outcome distributions and factual-conditioned counterfactual outcomes. Trained via flow matching, PO-Flow provides a unified approach to individualized potential outcome prediction, conditional average treatment effect estimation, and counterfactual prediction. By encoding an observed factual outcome and decoding under an alternative treatment, PO-Flow provides an encode-decode mechanism for factual-conditioned counterfactual prediction. In addition, PO-Flow supports likelihood-based evaluation of potential outcomes, enabling uncertainty-aware assessment of predictions. A supporting recovery guarantee is established under certain assumptions, and empirical results on benchmark datasets demonstrate strong performance across a range of causal inference tasks within the potential outcomes framework.

Text-to-Image (T2I) Diffusion Models have achieved remarkable performance in generating high quality images. However, enabling precise control of continuous attributes, especially multiple attributes simultaneously, in a new domain (e.g., numeric values like eye openness or car width) with text-only guidance remains a significant challenge. To address this, we introduce the Attribute (Att) Adapter, a novel plug-and-play module designed to enable fine-grained, multi-attributes control in pretrained diffusion models. Our approach learns a single control adapter from a set of sample images that can be unpaired and contain multiple visual attributes. The Att-Adapter leverages the decoupled cross attention module to naturally harmonize the multiple domain attributes with text conditioning. We further introduce Conditional Variational Autoencoder (CVAE) to the Att-Adapter to mitigate overfitting, matching the diverse nature of the visual world. Evaluations on two public datasets show that Att-Adapter outperforms all LoRA-based baselines in controlling continuous attributes. Additionally, our method enables a broader control range and also improves disentanglement across multiple attributes, surpassing StyleGAN-based techniques. Notably, Att-Adapter is flexible, requiring no paired synthetic data for training, and is easily scalable to multiple attributes within a single model.

Distribution matching (DM) is a versatile domain-invariant representation learning technique that has been applied to tasks such as fair classification, domain adaptation, and domain translation. Non-parametric DM methods struggle with scalability and adversarial DM approaches suffer from instability and mode collapse. While likelihood-based methods are a promising alternative, they often impose unnecessary biases through fixed priors or require explicit density models (e.g., flows) that can be challenging to train. We address this limitation by introducing a novel approach to training likelihood-based DM using expressive score-based prior distributions. Our key insight is that gradient-based DM training only requires the prior’s score function—not its density—allowing us to train the prior via denoising score matching. This approach eliminates biases from fixed priors (e.g., in VAEs), enabling more effective use of geometry-preserving regularization, while avoiding the challenge of learning an explicit prior density model (e.g., a flow-based prior). Our method also demonstrates better stability and computational efficiency compared to other diffusion-based priors (e.g., LSGM). Furthermore, experiments demonstrate superior performance across multiple tasks, establishing our score-based method as a stable and effective approach to distribution matching. Source code available at https://github.com/inouye-lab/SAUB.

Many intelligence tasks operate over networks where observations are vertically split across devices, necessitating collaborative inference. Existing collaborative learning approaches, such as Vertical Federated Learning (VFL), typically implicitly assume the existence of an architecture that is reasonably fault-tolerant, e.g., a star topology to an aggregator node that never fails. However, in practice, device networks may be decentralized and possess dynamic connectivity, making them susceptible to catastrophic faults (e.g., environmental disruptions, extreme weather). In this work, we study the problem of enabling robust collaborative inference over these decentralized, dynamic, and fault-prone networks. We first formulate the impact of faults on collaborative inference through a notion of dynamic risk for the data and network context. Then, we develop Multiple Aggregation with Gossip Rounds and Simulated Faults (MAGS) which synthesizes three features to enhance fault tolerance during inference: (i) fault simulation via dropout in training, (ii) replication of aggregators across devices, and (iii) gossip layers to produce an ensemble inference. We provide theoretical insights into why each of these components enhances robustness, e.g., proving that the gossip protocol reduces dynamic risk according to prediction diversity. We conduct extensive evaluations over five datasets and different network configurations, which validate that MAGS substantially improves robustness over VFL baselines. The code is available at: https://github.com/inouye-lab/MAGS_Distributed_Robust_Learning

Distribution matching can be used to learn invariant representations with applications in fairness and robustness. Most prior works resort to adversarial matching methods but the resulting minimax problems are unstable and challenging to optimize. Non-adversarial likelihood-based approaches either require model invertibility, impose constraints on the latent prior, or lack a generic framework for distribution matching. To overcome these limitations, we propose a non-adversarial VAE-based matching method that can be applied to any model pipeline. We develop a set of alignment upper bounds for distribution matching (including a noisy bound) that have VAE-like objectives but with a different perspective. We carefully compare our method to prior VAE-based matching approaches both theoretically and empirically. Finally, we demonstrate that our novel matching losses can replace adversarial losses in standard invariant representation learning pipelines without modifying the original architectures—thereby significantly broadening the applicability of non-adversarial matching methods.

While prior federated learning (FL) methods mainly consider client heterogeneity, we focus on the *Federated Domain Generalization (DG)* task, which introduces train-test heterogeneity in the FL context. Existing evaluations in this field are limited in terms of the scale of the clients and dataset diversity. Thus, we propose a Federated DG benchmark that aim to test the limits of current methods with high client heterogeneity, large numbers of clients, and diverse datasets. Towards this objective, we introduce a novel data partition method that allows us to distribute any domain dataset among few or many clients while controlling client heterogeneity. We then introduce and apply our methodology to evaluate 14 DG methods, which include centralized DG methods adapted to the FL context, FL methods that handle client heterogeneity, and methods designed specifically for Federated DG on 7 datasets. Our results suggest that, despite some progress, significant performance gaps remain in Federated DG, especially when evaluating with a large number of clients, high client heterogeneity, or more realistic datasets. Furthermore, our extendable benchmark code will be publicly released to aid in benchmarking future Federated DG approaches.

Answering counterfactual queries has important applications such as explainability, robustness, and fairness but is challenging when the causal variables are unobserved and the observations are non-linear mixtures of these latent variables, such as pixels in images. One approach is to recover the latent Structural Causal Model (SCM), which may be infeasible in practice due to requiring strong assumptions, e.g., linearity of the causal mechanisms or perfect atomic interventions. Meanwhile, more practical ML-based approaches using naive domain translation models to generate counterfactual samples lack theoretical grounding and may construct invalid counterfactuals. In this work, we strive to strike a balance between practicality and theoretical guarantees by analyzing a specific type of causal query called *domain counterfactuals*, which hypothesizes what a sample would have looked like if it had been generated in a different domain (or environment). We show that recovering the latent SCM is unnecessary for estimating domain counterfactuals, thereby sidestepping some of the theoretic challenges. By assuming invertibility and sparsity of intervention, we prove domain counterfactual estimation error can be bounded by a data fit term and intervention sparsity term. Building upon our theoretical results, we develop a theoretically grounded practical algorithm that simplifies the modeling process to generative model estimation under autoregressive and shared parameter constraints that enforce intervention sparsity. Finally, we show an improvement in counterfactual estimation over baseline methods through extensive simulated and image-based experiments.

In high-stakes domains such as healthcare and hiring, the role of machine learning (ML) in decision-making raises significant fairness concerns. This work focuses on Counterfactual Fairness (CF), which posits that an ML model's outcome on any individual should remain unchanged if they had belonged to a different demographic group. Previous works have proposed methods that guarantee CF. Notwithstanding, their effects on the model's predictive performance remain largely unclear. To fill this gap, we provide a theoretical study on the inherent trade-off between CF and predictive performance in a model-agnostic manner. We first propose a simple but effective method to cast an optimal but potentially unfair predictor into a fair one with a minimal loss of performance. By analyzing the excess risk incurred by perfect CF, we quantify this inherent trade-off. Further analysis on our method's performance with access to only incomplete causal knowledge is also conducted. Built upon this, we propose a practical algorithm that can be applied in such scenarios. Experiments on both synthetic and semi-synthetic datasets demonstrate the validity of our analysis and methods.

There has been a growing excitement that implicit graph generative models could be used to design or discover new molecules for medicine or material design. Because these molecules have not been discovered, they naturally lie in unexplored or scarcely supported regions of the distribution of known molecules. However, prior evaluation methods for implicit graph generative models have focused on validating statistics computed from the thick support (e.g., mean and variance of a graph property). Therefore, there is a mismatch between the goal of generating novel graphs and the evaluation methods. To address this evaluation gap, we design a novel evaluation method called Vertical Validation (VV) that systematically creates thin support regions during the train-test splitting procedure and then reweights generated samples so that they can be compared to the held-out test data. This procedure can be seen as a generalization of the standard train-test procedure except that the splits are dependent on sample features. We demonstrate that our method can be used to perform model selection if performance on thin support regions is the desired goal. As a side benefit, we also show that our approach can better detect overfitting as exemplified by memorization.

Spatial reasoning tasks in multi-agent environments such as event prediction, agent type identification, or missing data imputation are important for multiple applications (e.g., autonomous surveillance over sensor networks and subtasks for reinforcement learning (RL)). StarCraft II game replays encode intelligent (and adversarial) multiagent behavior and could provide a testbed for these tasks; however, extracting simple and standardized representations for prototyping these tasks is laborious and hinders reproducibility. In contrast, MNIST and CIFAR10, despite their extreme simplicity, have enabled rapid prototyping and reproducibility of ML methods. Following the simplicity of these datasets, we construct a benchmark spatial reasoning dataset based on StarCraft II replays that exhibit complex multi-agent behaviors, while still being as easy to use as MNIST and CIFAR10. Specifically, we carefully summarize a window of 255 consecutive game states to create 3.6 million summary images from 60,000 replays, including all relevant metadata such as game outcome and player races. We develop three formats of decreasing complexity: Hyperspectral images that include one channel for every unit type (similar to multispectral geospatial images), RGB images that mimic CIFAR10, and grayscale images that mimic MNIST. We show how this dataset can be used for prototyping spatial reasoning methods. All datasets, code for extraction, and code for dataset loading can be found at https://starcraftdata.davidinouye.com/.

A distribution shift can have fundamental consequences such as signaling a change in the operating environment or significantly reducing the accuracy of downstream models. Thus, understanding distribution shifts is critical for examining and hopefully mitigating the effect of such a shift. Most prior work has focused on merely detecting if a shift has occurred and assumes any detected shift can be understood and handled appropriately by a human operator. We hope to aid in these manual mitigation tasks by explaining the distribution shift using interpretable transportation maps from the original distribution to the shifted one. We derive our interpretable mappings from a relaxation of the optimal transport problem, where the candidate mappings are restricted to a set of interpretable mappings. We then use a wide array of quintessential examples of distribution shift in real-world tabular, text, and image cases to showcase how our explanatory mappings provide a better balance between detail and interpretability than baseline explanations by both visual inspection and our PercentExplained metric.

The unsupervised task of aligning two or more distributions in a shared latent space has many applications including fair representations, batch effect mitigation, and unsupervised domain adaptation. Existing flow-based approaches estimate multiple flows independently, which is equivalent to learning multiple full generative models. Other approaches require adversarial learning, which can be computationally expensive and challenging to optimize. Thus, we aim to jointly align multiple distributions while avoiding adversarial learning. Inspired by efficient alignment algorithms from optimal transport (OT) theory for univariate distributions, we develop a simple iterative method to build deep and expressive flows. Our method decouples each iteration into two subproblems: 1) form a variational approximation of a distribution divergence and 2) minimize this variational approximation via closed-form invertible alignment maps based on known OT results. Our empirical results give evidence that this iterative algorithm achieves competitive distribution alignment at low computational cost while being able to naturally handle more than two distributions.

While normalizing flows for continuous data have been extensively researched, flows for discrete data have only recently been explored. These prior models, however, suffer from limitations that are distinct from those of continuous flows. Most notably, discrete flow-based models cannot be straightforwardly optimized with conventional deep learning methods because gradients of discrete functions are undefined or zero. Previous works approximate pseudo-gradients of the discrete functions but do not solve the problem on a fundamental level. In addition to that, backpropagation can be computationally burdensome compared to alternative discrete algorithms such as decision tree algorithms. Our approach seeks to reduce computational burden and remove the need for pseudo-gradients by developing a discrete flow based on decision trees—building upon the success of efficient tree-based methods for classification and regression for discrete data. We first define a tree-structured permutation (TSP) that compactly encodes a permutation of discrete data where the inverse is easy to compute; thus, we can efficiently compute the density value and sample new data. We then propose a decision tree algorithm to build TSPs that learns the tree structure and permutations at each node via novel criteria. We empirically demonstrate the feasibility of our method on multiple datasets.

Unsupervised distribution alignment estimates a transformation that maps two or more source distributions to a shared aligned distribution given only samples from each distribution. This task has many applications including generative modeling, unsupervised domain adaptation, and socially aware learning. Most prior works use adversarial learning (i.e., min-max optimization), which can be challenging to optimize and evaluate. A few recent works explore non-adversarial flow-based (i.e., invertible) approaches, but they lack a unified perspective and are limited in efficiently aligning multiple distributions. Therefore, we propose to unify and generalize previous flow-based approaches under a single non-adversarial framework, which we prove is equivalent to minimizing an upper bound on the Jensen-Shannon Divergence (JSD). Importantly, our problem reduces to a min-min, i.e., cooperative, problem and can provide a natural evaluation metric for unsupervised distribution alignment. We show empirical results on both simulated and real-world datasets to demonstrate the benefits of our approach. Code is available at https://github.com/inouye-lab/alignment-upper-bound.

While previous distribution shift detection approaches can identify if a shift has occurred, these approaches cannot localize which specific features have caused a distribution shift---a critical step in diagnosing or fixing any underlying issue. For example, in military sensor networks, users will want to detect when one or more of the sensors has been compromised, and critically, they will want to know which specific sensors might be compromised. Thus, we first define a formalization of this problem as multiple conditional distribution hypothesis tests and propose both non-parametric and parametric statistical tests. For both efficiency and flexibility, we then propose to use a test statistic based on the density model score function (\ie gradient with respect to the input)---which can easily compute test statistics for all dimensions in a single forward and backward pass. Any density model could be used for computing the necessary statistics including deep density models such as normalizing flows or autoregressive models. We additionally develop methods for identifying when and where a shift occurs in multivariate time-series data and show results for multiple scenarios using realistic attack models on both simulated and real-world data.

In practical applications of machine learning, it is necessary to look beyond standard metrics such as test accuracy in order to validate various qualitative properties of a model. Partial dependence plots (PDP), including instance-specific PDPs (i.e., ICE plots), have been widely used as a visual tool to understand or validate a model. Yet, current PDPs suffer from two main drawbacks: (1) a user must manually sort or select interesting plots, and (2) PDPs are usually limited to plots along a single feature. To address these drawbacks, we formalize a method for automating the selection of interesting PDPs and extend PDPs beyond showing single features to show the model response along arbitrary directions, for example in raw feature space or a latent space arising from some generative model. We demonstrate the usefulness of our automated dependence plots (ADP) across multiple use-cases and datasets including model selection, bias detection, understanding out-of-sample behavior, and exploring the latent space of a generative model. The code is available at . Cite this Paper BibTeX @InProceedings{pmlr-v124-inouye20a, title = {Automated Dependence Plots}, author = {Inouye, David and Leqi, Liu and Sik Kim, Joon and Aragam, Bryon and Ravikumar, Pradeep}, booktitle = {Proceedings of the 36th Conference on Uncertainty in Artificial Intelligence (UAI)}, pages = {1238--1247}, year = {2020}, editor = {Peters, Jonas and Sontag, David}, volume = {124}, series = {Proceedings of Machine Learning Research}, month = {03--06 Aug}, publisher = {PMLR}, pdf = {http://proceedings.mlr.press/v124/inouye20a/inouye20a.pdf}, url = {https://proceedings.mlr.press/v124/inouye20a.html}, abstract = {In practical applications of machine learning, it is necessary to look beyond standard metrics such as test accuracy in order to validate various qualitative properties of a model. Partial dependence plots (PDP), including instance-specific PDPs (i.e., ICE plots), have been widely used as a visual tool to understand or validate a model. Yet, current PDPs suffer from two main drawbacks: (1) a user must manually sort or select interesting plots, and (2) PDPs are usually limited to plots along a single feature. To address these drawbacks, we formalize a method for automating the selection of interesting PDPs and extend PDPs beyond showing single features to show the model response along arbitrary directions, for example in raw feature space or a latent space arising from some generative model. We demonstrate the usefulness of our automated dependence plots (ADP) across multiple use-cases and datasets including model selection, bias detection, understanding out-of-sample behavior, and exploring the latent space of a generative model. The code is available at .} } Copy to Clipboard Download Endnote %0 Conference Paper %T Automated Dependence Plots %A David Inouye %A Liu Leqi %A Joon Sik Kim %A Bryon Aragam %A Pradeep Ravikumar %B Proceedings of the 36th Conference on Uncertainty in Artificial Intelligence (UAI) %C Proceedings of Machine Learning Research %D 2020 %E Jonas Peters %E David Sontag %F pmlr-v124-inouye20a %I PMLR %P 1238--1247 %U https://proceedings.mlr.press/v124/inouye20a.html %V 124 %X In practical applications of machine learning, it is necessary to look beyond standard metrics such as test accuracy in order to validate various qualitative properties of a model. Partial dependence plots (PDP), including instance-specific PDPs (i.e., ICE plots), have been widely used as a visual tool to understand or validate a model. Yet, current PDPs suffer from two main drawbacks: (1) a user must manually sort or select interesting plots, and (2) PDPs are usually limited to plots along a single feature. To address these drawbacks, we formalize a method for automating the selection of interesting PDPs and extend PDPs beyond showing single features to show the model response along arbitrary directions, for example in raw feature space or a latent space arising from some generative model. We demonstrate the usefulness of our automated dependence plots (ADP) across multiple use-cases and datasets including model selection, bias detection, understanding out-of-sample behavior, and exploring the latent space of a generative model. The code is available at . Copy to Clipboard Download APA Inouye, D., Leqi, L., Sik Kim, J., Aragam, B. & Ravikumar, P.. (2020). Automated Dependence Plots. Proceedings of the 36th Conference on Uncertainty in Artificial Intelligence (UAI), in Proceedings of Machine Learning Research 124:1238-1247 Available from https://proceedings.mlr.press/v124/inouye20a.html. Copy to Clipboard Download Related Material Download PDF Supplementary PDF

We consider objective evaluation measures of saliency explanations for complex black-box machine learning models. We propose simple robust variants of two notions that have been considered in recent literature: (in)fidelity, and sensitivity. We analyze optimal explanations with respect to both these measures, and while the optimal explanation for sensitivity is a vacuous constant explanation, the optimal explanation for infidelity is a novel combination of two popular explanation methods. By varying the perturbation distribution that defines infidelity, we obtain novel explanations by optimizing infidelity, which we show to out-perform existing explanations in both quantitative and qualitative measurements. Another salient question given these measures is how to modify any given explanation to have better values with respect to these measures. We propose a simple modification based on lowering sensitivity, and moreover show that when done appropriately, we could simultaneously improve both sensitivity as well as fidelity.

We propose a unified framework for deep density models by formally defining density destructors. A density destructor is an invertible function that transforms a given density to the uniform density—essentially destroying any structure in the original density. This destructive transformation generalizes Gaussianization via ICA and more recent autoregressive models such as MAF and Real NVP. Informally, this transformation can be seen as a generalized whitening procedure or a multivariate generalization of the univariate CDF function. Unlike Gaussianization, our destructive transformation has the elegant property that the density function is equal to the absolute value of the Jacobian determinant. Thus, each layer of a deep density can be seen as a shallow density—uncovering a fundamental connection between shallow and deep densities. In addition, our framework provides a common interface for all previous methods enabling them to be systematically combined, evaluated and improved. Leveraging the connection to shallow densities, we also propose a novel tree destructor based on tree densities and an image-specific destructor based on pixel locality. We illustrate our framework on a 2D dataset, MNIST, and CIFAR-10. Code is available on first author’s website.

We develop Square Root Graphical Models (SQR), a novel class of parametric graphical models that provides multivariate generalizations of univariate exponential family distributions. Previous multivariate graphical models [Yang et al. 2015] did not allow positive dependencies for the exponential and Poisson generalizations. However, in many real-world datasets, variables clearly have positive dependencies. For example, the airport delay time in New York—modeled as an exponential distribution—is positively related to the delay time in Boston. With this motivation, we give an example of our model class derived from the univariate exponential distribution that allows for almost arbitrary positive and negative dependencies with only a mild condition on the parameter matrix—a condition akin to the positive definiteness of the Gaussian covariance matrix. Our Poisson generalization allows for both positive and negative dependencies without any constraints on the parameter values. We also develop parameter estimation methods using node-wise regressions with \ell_1 regularization and likelihood approximation methods using sampling. Finally, we demonstrate our exponential generalization on a synthetic dataset and a real-world dataset of airport delay times.

We propose a novel distribution that generalizes the Multinomial distribution to enable dependencies between dimensions. Our novel distribution is based on the parametric form of the Poisson MRF model [Yang et al., 2012] but is fundamentally different because of the domain restriction to a fixed-length vector like in a Multinomial where the number of trials is fixed or known. Thus, we propose the Fixed-Length Poisson MRF (LPMRF) distribution. We develop methods to estimate the likelihood and log partition function (i.e. the log normalizing constant), which was not developed for the Poisson MRF model. In addition, we propose novel mixture and topic models that use LPMRF as a base distribution and discuss the similarities and differences with previous topic models such as the recently proposed Admixture of Poisson MRFs [Inouye et al., 2014]. We show the effectiveness of our LPMRF distribution over Multinomial models by evaluating the test set perplexity on a dataset of abstracts and Wikipedia. Qualitatively, we show that the positive dependencies discovered by LPMRF are interesting and intuitive. Finally, we show that our algorithms are fast and have good scaling (code available online).

This paper introduces a new topic model based on an admixture of Poisson Markov Random Fields (APM), which can model dependencies between words as opposed to previous independent topic models such as PLSA (Hofmann, 1999), LDA (Blei et al., 2003) or SAM (Reisinger et al., 2010). We propose a class of admixture models that generalizes previous topic models and show an equivalence between the conditional distribution of LDA and independent Poissons—suggesting that APM subsumes the modeling power of LDA. We present a tractable method for estimating the parameters of an APM based on the pseudo log-likelihood and demonstrate the benefits of APM over previous models by preliminary qualitative and quantitative experiments.

Owing to the sheer volume of text generated by a microblog site like Twitter, it is often difficult to fully understand what is being said about various topics. This paper presents algorithms for summarizing microblog documents. Initially, we present algorithms that produce single-document summaries but later extend them to produce summaries containing multiple documents. We evaluate the generated summaries by comparing them to both manually produced summaries and, for the multiple-post summaries, to the summarization results of some of the leading traditional summarization systems.