Network alignment is a critical steppingstone behind a variety of multi-network mining tasks. Most of the existing methods essentially optimize a Frobenius-like distance or ranking-based loss, ignoring the underlying geometry of graph data. Optimal transport (OT), together with Wasserstein distance, has emerged to be a powerful approach accounting for the underlying geometry explicitly. Promising as it might be, the state-of-the-art OT-based alignment methods suffer from two fundamental limitations, including (1) effectiveness due to the insufficient use of topology and consistency information and (2) scalability due to the non-convex formulation and repeated computationally costly loss calculation. In this paper, we propose a position-aware regularized optimal transport framework for network alignment named PARROT. To tackle the effectiveness issue, the proposed PARROT captures topology information by random walk with restart, with three carefully designed consistency regularization terms. To tackle the scalability issue, the regularized OT problem is decomposed into a series of convex subproblems and can be efficiently solved by the proposed constrained proximal point method with guaranteed convergence. Extensive experiments show that our algorithm achieves significant improvements in both effectiveness and scalability, outperforming the state-of-the-art network alignment methods and speeding up existing OT-based methods by up to 100 times.
more »
« less
Hierarchical Optimal Transport for Multimodal Distribution Alignment
In many machine learning applications, it is necessary to meaningfully aggregate, through alignment, different but related datasets. Optimal transport (OT)-based approaches pose alignment as a divergence minimization problem: the aim is to transform a source dataset to match a target dataset using the Wasserstein distance as a divergence measure. We introduce a hierarchical formulation of OT which leverages clustered structure in data to improve alignment in noisy, ambiguous, or multimodal settings. To solve this numerically, we propose a distributed ADMM algorithm that also exploits the Sinkhorn distance, thus it has an efficient computational complexity that scales quadratically with the size of the largest cluster. When the transformation between two datasets is unitary, we provide performance guarantees that describe when and how well aligned cluster correspondences can be recovered with our formulation, as well as provide worst-case dataset geometry for such a strategy. We apply this method to synthetic datasets that model data as mixtures of low-rank Gaussians and study the impact that different geometric properties of the data have on alignment. Next, we applied our approach to a neural decoding application where the goal is to predict movement directions and instantaneous velocities from populations of neurons in the macaque primary motor cortex. Our results demonstrate that when clustered structure exists in datasets, and is consistent across trials or time points, a hierarchical alignment strategy that leverages such structure can provide significant improvements in cross-domain alignment.
more »
« less
- Award ID(s):
- 1755871
- PAR ID:
- 10208018
- Date Published:
- Journal Name:
- Advances in neural information processing systems
- ISSN:
- 1049-5258
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
-
Optimal transport (OT) measures distances between distributions in a way that depends on the geometry of the sample space. In light of recent advances in computational OT, OT distances are widely used as loss functions in machine learning. Despite their prevalence and advantages, OT loss functions can be extremely sensitive to outliers. In fact, a single adversarially-picked outlier can increase the standard W2-distance arbitrarily. To address this issue, we propose an outlier-robust formulation of OT. Our formulation is convex but challenging to scale at a first glance. Our main contribution is deriving an \emph{equivalent} formulation based on cost truncation that is easy to incorporate into modern algorithms for computational OT. We demonstrate the benefits of our formulation in mean estimation problems under the Huber contamination model in simulations and outlier detection tasks on real data.more » « less
-
null (Ed.)Optimal Transport (OT) distances such as Wasserstein have been used in several areas such as GANs and domain adaptation. OT, however, is very sensitive to outliers (samples with large noise) in the data since in its objective function, every sample, including outliers, is weighed similarly due to the marginal constraints. To remedy this issue, robust formulations of OT with unbalanced marginal constraints have previously been proposed. However, employing these methods in deep learning problems such as GANs and domain adaptation is challenging due to the instability of their dual optimization solvers. In this paper, we resolve these issues by deriving a computationally-efficient dual form of the robust OT optimization that is amenable to modern deep learning applications. We demonstrate the effectiveness of our formulation in two applications of GANs and domain adaptation. Our approach can train state-of-the-art GAN models on noisy datasets corrupted with outlier distributions. In particular, our optimization computes weights for training samples reflecting how difficult it is for those samples to be generated in the model. In domain adaptation, our robust OT formulation leads to improved accuracy compared to the standard adversarial adaptation methods.more » « less
-
Mixed-membership unsupervised clustering is widely used to extract informative patterns from data in many application areas. For a shared dataset, the stochasticity and unsupervised nature of clustering algorithms can cause difficulties in comparing clustering results produced by different algorithms, or even multiple runs of the same algorithm, as outcomes can differ owing to permutation of the cluster labels or genuine differences in clustering results. Here, with a focus on inference of individual genetic ancestry in population-genetic studies, we study the cost of misalignment of mixed-membership unsupervised clustering replicates under a theoretical model of cluster memberships. Using Dirichlet distributions to model membership coefficient vectors, we provide theoretical results quantifying the alignment cost as a function of the Dirichlet parameters and the Hamming permutation difference between replicates. For fixed Dirichlet parameters, the alignment cost is seen to increase with the Hamming distance between permutations. Datasets with low variance across individuals of membership coefficients for specific clusters generally produce high misalignment costs—so that a single optimal permutation has far lower cost than suboptimal permutations. Higher variability in data, as represented by greater variance of membership coefficients, generally results in alignment costs that are similar between the optimal permutation and suboptimal permutations. We demonstrate the application of the theoretical results to data simulated under the Dirichlet model, as well as to membership estimates from inference of human-genetic ancestry. The results can contribute to improving cluster alignment algorithms that seek to find optimal permutations of replicates. Supplementary materials for this article are available online.more » « less
-
The development of data-dependent heuristics and representations for biological sequences that reflect their evolutionary distance is critical for large-scale biological research. However, popular machine learning approaches, based on continuous Euclidean spaces, have struggled with the discrete combinatorial formulation of the edit distance that models evolution and the hierarchical relationship that characterises real-world datasets. We present Neural Distance Embeddings (NeuroSEED), a general framework to embed sequences in geometric vector spaces, and illustrate the effectiveness of the hyperbolic space that captures the hierarchical structure and provides an average 38% reduction in embedding RMSE against the best competing geometry. The capacity of the framework and the significance of these improvements are then demonstrated devising supervised and unsupervised NeuroSEED approaches to multiple core tasks in bioinformatics. Benchmarked with common baselines, the proposed approaches display significant accuracy and/or runtime improvements on real-world datasets. As an example for hierarchical clustering, the proposed pretrained and from-scratch methods match the quality of competing baselines with 30x and 15x runtime reduction, respectively.more » « less