Weighting methods are a common tool to de-bias estimates of causal effects. And though there are an increasing number of seemingly disparate methods, many of them can be folded into one unifying regime: Causal Optimal Transport. This new method directly targets distributional balance by minimizing optimal transport distances between treatment and control groups or, more generally, between a source and target population. Our approach is semiparametrically efficient and model-free but can also incorporate moments or any other important functions of covariates that the researcher desires to balance. We find that Causal Optimal Transport outperforms competitor methods when both the propensity score and outcome models are misspecified, indicating it is a robust alternative to common weighting methods. Finally, we demonstrate the utility of our method in an external control study examining the effect of misoprostol versus oxytocin for the treatment of post-partum hemorrhage.
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We consider the well-studied problem of decomposing a vector time series signal into components with different characteristics, such as smooth, periodic, nonnegative, or sparse. We propose a simple and general framework in which the components are defined by loss functions (which include constraints), and the signal decomposition is carried out by minimizing the sum of losses of the components (subject to the constraints). When each loss function is the negative log-likelihood of a density for the signal component, our method coincides with maximum a posteriori probability (MAP) estimation; but it also includes many other interesting cases. We give two distributed optimization methods for computing the decomposition, which find the optimal decomposition when the component class loss functions are convex, and are good heuristics when they are not. Both methods require only the masked proximal operator of each of the component loss functions, a generalization of the well-known proximal operator that handles missing entries in its argument. Both methods are distributed, i.e., handle each component separately. We derive tractable methods for evaluating the masked proximal operators of some loss functions that, to our knowledge, have not appeared in the literature.
We propose a new approach to model the collective dynamics of a population of particles evolving with time. As is often the case in challenging scientific applications, notably single-cell genomics, measuring features for these particles requires destroying them. As a result, the population can only be monitored with periodic snapshots, obtained by sampling a few particles that are sacrificed in exchange for measurements. Given only access to these snapshots, can we reconstruct likely individual trajectories for all other particles? We propose to model these trajectories as collective realizations of a causal Jordan-Kinderlehrer-Otto (JKO) flow of measures: The JKO scheme posits that the new configuration taken by a population at time $t+1$ is one that trades off an improvement, in the sense that it decreases an energy, while remaining close (in Wasserstein distance) to the previous configuration observed at $t$. In order to learn such an energy using only snapshots, we propose JKOnet, a neural architecture that computes (in end-to-end differentiable fashion) the JKO flow given a parametric energy and initial configuration of points. We demonstrate the good performance and robustness of the JKOnet fitting procedure, compared to a more direct forward method.
Consider the problem of nonparametric estimation of an unknown $\beta$-H\"older smooth density $p_{XY}$ at a given point, where $X$ and $Y$ are both $d$ dimensional. An infinite sequence of i.i.d.\ samples $(X_i,Y_i)$ are generated according to this distribution, and two terminals observe $(X_i)$ and $(Y_i)$, respectively. They are allowed to exchange $k$ bits either in oneway or interactively in order for Bob to estimate the unknown density. We show that the minimax mean square risk is order $\left(\frac{k}{\log k} \right)^{-\frac{2\beta}{d+2\beta}}$ for one-way protocols and $k^{-\frac{2\beta}{d+2\beta}}$ for interactive protocols. The logarithmic improvement is nonexistent in the parametric counterparts, and therefore can be regarded as a consequence of nonparametric nature of the problem. Moreover, a few rounds of interactions achieve the interactive minimax rate: the number of rounds can grow as slowly as the super-logarithm (i.e., inverse tetration) of $k$. The proof of the upper bound is based on a novel multi-round scheme for estimating the joint distribution of a pair of biased Bernoulli variables.
What is the "right" topological invariant of a large point cloud X? Prior research has focused on estimating the full persistence diagram of X, a quantity that is very expensive to compute, unstable to outliers, and far from a sufficient statistic. We therefore propose that the correct invariant is not the persistence diagram of X, but rather the collection of persistence diagrams of many small subsets. This invariant, which we call "distributed persistence," is perfectly parallelizable, more stable to outliers, and has a rich inverse theory. The map from the space of point clouds (with the quasi-isometry metric) to the space of distributed persistence invariants (with the Hausdorff-Bottleneck distance) is a global quasi-isometry. This is a much stronger property than simply being injective, as it implies that the inverse of a small neighborhood is a small neighborhood, and is to our knowledge the only result of its kind in the TDA literature. Moreover, the quasi-isometry bounds depend on the size of the subsets taken, so that as the size of these subsets goes from small to large, the invariant interpolates between a purely geometric one and a topological one. Lastly, we note that our inverse results do not actually require considering all subsets of a fixed size (an enormous collection), but a relatively small collection satisfying certain covering properties that arise with high probability when randomly sampling subsets. These theoretical results are complemented by two synthetic experiments demonstrating the use of distributed persistence in practice.
We analyze the dynamics of a random sequential message passing algorithm for approximate inference with large Gaussian latent variable models in a student-teacher scenario. To model nontrivial dependencies between the latent variables, we assume random covariance matrices drawn from rotation invariant ensembles. Moreover, we consider a model mismatching setting, where the teacher model and the one used by the student may be different. By means of dynamical functional approach, we obtain exact dynamical mean-field equations characterizing the dynamics of the inference algorithm. We also derive a range of model parameters for which the sequential algorithm does not converge. The boundary of this parameter range coincides with the de Almeida Thouless (AT) stability condition of the replica symmetric ansatz for the static probabilistic model.
This paper introduces the first statistically consistent estimator of the optimal transport map between two probability distributions, based on neural networks. Building on theoretical and practical advances in the field of Lipschitz neural networks, we define a Lipschitz-constrained generative adversarial network penalized by the quadratic transportation cost. Then, we demonstrate that, under regularity assumptions, the obtained generator converges uniformly to the optimal transport map as the sample size increases to infinity. Furthermore, we show through a number of numerical experiments that the learnt mapping has promising performances. In contrast to previous work tackling either statistical guarantees or practicality, we provide an expressive and feasible estimator which paves way for optimal transport applications where the asymptotic behaviour must be certified.
Generalizing knowledge beyond source domains is a crucial prerequisite for many biomedical applications such as drug design and molecular property prediction. To meet this challenge, researchers have used optimal transport (OT) to perform representation alignment between the source and target domains. Yet existing OT algorithms are mainly designed for classification tasks. Accordingly, we consider regression tasks in the unsupervised and semi-supervised settings in this paper. To exploit continuous labels, we propose novel metrics to measure domain distances and introduce a posterior variance regularizer on the transport plan. Further, while computationally appealing, OT suffers from ambiguous decision boundaries and biased local data distributions brought by the mini-batch training. To address those issues, we propose to couple OT with metric learning to yield more robust boundaries and reduce bias. Specifically, we present a dynamic hierarchical triplet loss to describe the global data distribution, where the cluster centroids are progressively adjusted among consecutive iterations. We evaluate our method on both unsupervised and semi-supervised learning tasks in biochemistry. Experiments show the proposed method significantly outperforms state-of-the-art baselines across various benchmark datasets of small molecules and material crystals.
Optimal transport distances have found many applications in machine learning for their capacity to compare non-parametric probability distributions. Yet their algorithmic complexity generally prevents their direct use on large scale datasets. Among the possible strategies to alleviate this issue, practitioners can rely on computing estimates of these distances over subsets of data, {\em i.e.} minibatches. While computationally appealing, we highlight in this paper some limits of this strategy, arguing it can lead to undesirable smoothing effects. As an alternative, we suggest that the same minibatch strategy coupled with unbalanced optimal transport can yield more robust behavior. We discuss the associated theoretical properties, such as unbiased estimators, existence of gradients and concentration bounds. Our experimental study shows that in challenging problems associated to domain adaptation, the use of unbalanced optimal transport leads to significantly better results, competing with or surpassing recent baselines.
Hierarchical abstractions are a methodology for solving large-scale graph problems in various disciplines. Coarsening is one such approach: it generates a pyramid of graphs whereby the one in the next level is a structural summary of the prior one. With a long history in scientific computing, many coarsening strategies were developed based on mathematically driven heuristics. Recently, resurgent interests exist in deep learning to design hierarchical methods learnable through differentiable parameterization. These approaches are paired with downstream tasks for supervised learning. In practice, however, supervised signals (e.g., labels) are scarce and are often laborious to obtain. In this work, we propose an unsupervised approach, coined OTCoarsening, with the use of optimal transport. Both the coarsening matrix and the transport cost matrix are parameterized, so that an optimal coarsening strategy can be learned and tailored for a given set of graphs. We demonstrate that the proposed approach produces meaningful coarse graphs and yields competitive performance compared with supervised methods for graph classification and regression.
Implicit probabilistic models are models defined naturally in terms of a sampling procedure and often induces a likelihood function that cannot be expressed explicitly. We develop a simple method for estimating parameters in implicit models that does not require knowledge of the form of the likelihood function or any derived quantities, but can be shown to be equivalent to maximizing likelihood under some conditions. Our result holds in the non-asymptotic parametric setting, where both the capacity of the model and the number of data examples are finite. We also demonstrate encouraging experimental results.
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