arXiv subjects

Tommi S. Jaakkola

Publications and source records attributed to Tommi S. Jaakkola.

At least 37 records · Page 2Linked to original sources

arXiv2019

A Game Theoretic Approach to Class-wise Selective Rationalization

Selection of input features such as relevant pieces of text has become a common technique of highlighting how complex neural predictors operate. The selection can be optimized post-hoc for trained models or incorporated directly into the method itself (self-explaining). However, an overall selection does not properly capture the multi-faceted nature of useful rationales such as pros and cons for decisions. To this end, we propose a new game theoretic approach to class-dependent rationalization, where the method is specifically trained to highlight evidence supporting alternative conclusions. Each class involves three players set up competitively to find evidence for factual and counterfactual scenarios. We show theoretically in a simplified scenario how the game drives the solution towards meaningful class-dependent rationales. We evaluate the method in single- and multi-aspect sentiment classification tasks and demonstrate that the proposed method is able to identify both factual (justifying the ground truth label) and counterfactual (countering the ground truth label) rationales consistent with human rationalization. The code for our method is publicly available.

cs.LG↗

arXiv2019

Learning to Make Generalizable and Diverse Predictions for Retrosynthesis

We propose a new model for making generalizable and diverse retrosynthetic reaction predictions. Given a target compound, the task is to predict the likely chemical reactants to produce the target. This generative task can be framed as a sequence-to-sequence problem by using the SMILES representations of the molecules. Building on top of the popular Transformer architecture, we propose two novel pre-training methods that construct relevant auxiliary tasks (plausible reactions) for our problem. Furthermore, we incorporate a discrete latent variable model into the architecture to encourage the model to produce a diverse set of alternative predictions. On the 50k subset of reaction examples from the United States patent literature (USPTO-50k) benchmark dataset, our model greatly improves performance over the baseline, while also generating predictions that are more diverse.

cs.LG↗

arXiv2019

Towards Robust, Locally Linear Deep Networks

Deep networks realize complex mappings that are often understood by their locally linear behavior at or around points of interest. For example, we use the derivative of the mapping with respect to its inputs for sensitivity analysis, or to explain (obtain coordinate relevance for) a prediction. One key challenge is that such derivatives are themselves inherently unstable. In this paper, we propose a new learning problem to encourage deep networks to have stable derivatives over larger regions. While the problem is challenging in general, we focus on networks with piecewise linear activation functions. Our algorithm consists of an inference step that identifies a region around a point where linear approximation is provably stable, and an optimization step to expand such regions. We propose a novel relaxation to scale the algorithm to realistic models. We illustrate our method with residual and recurrent networks on image and sequence datasets.

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arXiv2019

Towards Optimal Transport with Global Invariances

Many problems in machine learning involve calculating correspondences between sets of objects, such as point clouds or images. Discrete optimal transport provides a natural and successful approach to such tasks whenever the two sets of objects can be represented in the same space, or at least distances between them can be directly evaluated. Unfortunately neither requirement is likely to hold when object representations are learned from data. Indeed, automatically derived representations such as word embeddings are typically fixed only up to some global transformations, for example, reflection or rotation. As a result, pairwise distances across two such instances are ill-defined without specifying their relative transformation. In this work, we propose a general framework for optimal transport in the presence of latent global transformations. We cast the problem as a joint optimization over transport couplings and transformations chosen from a flexible class of invariances, propose algorithms to solve it, and show promising results in various tasks, including a popular unsupervised word translation benchmark.

stat.ML↗

arXiv2019

Functional Transparency for Structured Data: a Game-Theoretic Approach

We provide a new approach to training neural models to exhibit transparency in a well-defined, functional manner. Our approach naturally operates over structured data and tailors the predictor, functionally, towards a chosen family of (local) witnesses. The estimation problem is setup as a co-operative game between an unrestricted predictor such as a neural network, and a set of witnesses chosen from the desired transparent family. The goal of the witnesses is to highlight, locally, how well the predictor conforms to the chosen family of functions, while the predictor is trained to minimize the highlighted discrepancy. We emphasize that the predictor remains globally powerful as it is only encouraged to agree locally with locally adapted witnesses. We analyze the effect of the proposed approach, provide example formulations in the context of deep graph and sequence models, and empirically illustrate the idea in chemical property prediction, temporal modeling, and molecule representation learning.

cs.LG↗

arXiv2019

Bidirectional Inference Networks: A Class of Deep Bayesian Networks for Health Profiling

We consider the problem of inferring the values of an arbitrary set of variables (e.g., risk of diseases) given other observed variables (e.g., symptoms and diagnosed diseases) and high-dimensional signals (e.g., MRI images or EEG). This is a common problem in healthcare since variables of interest often differ for different patients. Existing methods including Bayesian networks and structured prediction either do not incorporate high-dimensional signals or fail to model conditional dependencies among variables. To address these issues, we propose bidirectional inference networks (BIN), which stich together multiple probabilistic neural networks, each modeling a conditional dependency. Predictions are then made via iteratively updating variables using backpropagation (BP) to maximize corresponding posterior probability. Furthermore, we extend BIN to composite BIN (CBIN), which involves the iterative prediction process in the training stage and improves both accuracy and computational efficiency by adaptively smoothing the optimization landscape. Experiments on synthetic and real-world datasets (a sleep study and a dermatology dataset) show that CBIN is a single model that can achieve state-of-the-art performance and obtain better accuracy in most inference tasks than multiple models each specifically trained for a different task.

stat.ML↗

arXiv2018

Towards Robust Interpretability with Self-Explaining Neural Networks

Most recent work on interpretability of complex machine learning models has focused on estimating $\textit{a posteriori}$ explanations for previously trained models around specific predictions. $\textit{Self-explaining}$ models where interpretability plays a key role already during learning have received much less attention. We propose three desiderata for explanations in general -- explicitness, faithfulness, and stability -- and show that existing methods do not satisfy them. In response, we design self-explaining models in stages, progressively generalizing linear classifiers to complex yet architecturally explicit models. Faithfulness and stability are enforced via regularization specifically tailored to such models. Experimental results across various benchmark datasets show that our framework offers a promising direction for reconciling model complexity and interpretability.

cs.LG↗

arXiv2018

Gromov-Wasserstein Alignment of Word Embedding Spaces

Cross-lingual or cross-domain correspondences play key roles in tasks ranging from machine translation to transfer learning. Recently, purely unsupervised methods operating on monolingual embeddings have become effective alignment tools. Current state-of-the-art methods, however, involve multiple steps, including heuristic post-hoc refinement strategies. In this paper, we cast the correspondence problem directly as an optimal transport (OT) problem, building on the idea that word embeddings arise from metric recovery algorithms. Indeed, we exploit the Gromov-Wasserstein distance that measures how similarities between pairs of words relate across languages. We show that our OT objective can be estimated efficiently, requires little or no tuning, and results in performance comparable with the state-of-the-art in various unsupervised word translation tasks.

cs.CL↗

arXiv2018

Game-Theoretic Interpretability for Temporal Modeling

Interpretability has arisen as a key desideratum of machine learning models alongside performance. Approaches so far have been primarily concerned with fixed dimensional inputs emphasizing feature relevance or selection. In contrast, we focus on temporal modeling and the problem of tailoring the predictor, functionally, towards an interpretable family. To this end, we propose a co-operative game between the predictor and an explainer without any a priori restrictions on the functional class of the predictor. The goal of the explainer is to highlight, locally, how well the predictor conforms to the chosen interpretable family of temporal models. Our co-operative game is setup asymmetrically in terms of information sets for efficiency reasons. We develop and illustrate the framework in the context of temporal sequence models with examples.

cs.LG↗

arXiv2018

On the Robustness of Interpretability Methods

We argue that robustness of explanations---i.e., that similar inputs should give rise to similar explanations---is a key desideratum for interpretability. We introduce metrics to quantify robustness and demonstrate that current methods do not perform well according to these metrics. Finally, we propose ways that robustness can be enforced on existing interpretability approaches.

cs.LG↗

arXiv2017

Structured Optimal Transport

Optimal Transport has recently gained interest in machine learning for applications ranging from domain adaptation, sentence similarities to deep learning. Yet, its ability to capture frequently occurring structure beyond the "ground metric" is limited. In this work, we develop a nonlinear generalization of (discrete) optimal transport that is able to reflect much additional structure. We demonstrate how to leverage the geometry of this new model for fast algorithms, and explore connections and properties. Illustrative experiments highlight the benefit of the induced structured couplings for tasks in domain adaptation and natural language processing.

stat.ML↗

arXiv2017

A causal framework for explaining the predictions of black-box sequence-to-sequence models

We interpret the predictions of any black-box structured input-structured output model around a specific input-output pair. Our method returns an "explanation" consisting of groups of input-output tokens that are causally related. These dependencies are inferred by querying the black-box model with perturbed inputs, generating a graph over tokens from the responses, and solving a partitioning problem to select the most relevant components. We focus the general approach on sequence-to-sequence problems, adopting a variational autoencoder to yield meaningful input perturbations. We test our method across several NLP sequence generation tasks.

cs.LG↗

arXiv2015

From random walks to distances on unweighted graphs

Large unweighted directed graphs are commonly used to capture relations between entities. A fundamental problem in the analysis of such networks is to properly define the similarity or dissimilarity between any two vertices. Despite the significance of this problem, statistical characterization of the proposed metrics has been limited. We introduce and develop a class of techniques for analyzing random walks on graphs using stochastic calculus. Using these techniques we generalize results on the degeneracy of hitting times and analyze a metric based on the Laplace transformed hitting time (LTHT). The metric serves as a natural, provably well-behaved alternative to the expected hitting time. We establish a general correspondence between hitting times of the Brownian motion and analogous hitting times on the graph. We show that the LTHT is consistent with respect to the underlying metric of a geometric graph, preserves clustering tendency, and remains robust against random addition of non-geometric edges. Tests on simulated and real-world data show that the LTHT matches theoretical predictions and outperforms alternatives.

stat.ML↗

arXiv2015

Word, graph and manifold embedding from Markov processes

Continuous vector representations of words and objects appear to carry surprisingly rich semantic content. In this paper, we advance both the conceptual and theoretical understanding of word embeddings in three ways. First, we ground embeddings in semantic spaces studied in cognitive-psychometric literature and introduce new evaluation tasks. Second, in contrast to prior work, we take metric recovery as the key object of study, unify existing algorithms as consistent metric recovery methods based on co-occurrence counts from simple Markov random walks, and propose a new recovery algorithm. Third, we generalize metric recovery to graphs and manifolds, relating co-occurence counts on random walks in graphs and random processes on manifolds to the underlying metric to be recovered, thereby reconciling manifold estimation and embedding algorithms. We compare embedding algorithms across a range of tasks, from nonlinear dimensionality reduction to three semantic language tasks, including analogies, sequence completion, and classification.

cs.CL↗

arXiv2014

Metric recovery from directed unweighted graphs

We analyze directed, unweighted graphs obtained from $x_i\in \mathbb{R}^d$ by connecting vertex $i$ to $j$ iff $|x_i - x_j| < ε(x_i)$. Examples of such graphs include $k$-nearest neighbor graphs, where $ε(x_i)$ varies from point to point, and, arguably, many real world graphs such as co-purchasing graphs. We ask whether we can recover the underlying Euclidean metric $ε(x_i)$ and the associated density $p(x_i)$ given only the directed graph and $d$. We show that consistent recovery is possible up to isometric scaling when the vertex degree is at least $ω(n^{2/(2+d)}\log(n)^{d/(d+2)})$. Our estimator is based on a careful characterization of a random walk over the directed graph and the associated continuum limit. As an algorithm, it resembles the PageRank centrality metric. We demonstrate empirically that the estimator performs well on simulated examples as well as on real-world co-purchasing graphs even with a small number of points and degree scaling as low as $\log(n)$.

stat.ML↗

arXiv2013

Inverse Covariance Estimation for High-Dimensional Data in Linear Time and Space: Spectral Methods for Riccati and Sparse Models

We propose maximum likelihood estimation for learning Gaussian graphical models with a Gaussian (ell_2^2) prior on the parameters. This is in contrast to the commonly used Laplace (ell_1) prior for encouraging sparseness. We show that our optimization problem leads to a Riccati matrix equation, which has a closed form solution. We propose an efficient algorithm that performs a singular value decomposition of the training data. Our algorithm is O(NT^2)-time and O(NT)-space for N variables and T samples. Our method is tailored to high-dimensional problems (N gg T), in which sparseness promoting methods become intractable. Furthermore, instead of obtaining a single solution for a specific regularization parameter, our algorithm finds the whole solution path. We show that the method has logarithmic sample complexity under the spiked covariance model. We also propose sparsification of the dense solution with provable performance guarantees. We provide techniques for using our learnt models, such as removing unimportant variables, computing likelihoods and conditional distributions. Finally, we show promising results in several gene expressions datasets.

cs.LG↗

arXiv2013

Computing Upper and Lower Bounds on Likelihoods in Intractable Networks

We present deterministic techniques for computing upper and lower bounds on marginal probabilities in sigmoid and noisy-OR networks. These techniques become useful when the size of the network (or clique size) precludes exact computations. We illustrate the tightness of the bounds by numerical experiments.

cs.AI↗

arXiv2013

Feature Selection and Dualities in Maximum Entropy Discrimination

Incorporating feature selection into a classification or regression method often carries a number of advantages. In this paper we formalize feature selection specifically from a discriminative perspective of improving classification/regression accuracy. The feature selection method is developed as an extension to the recently proposed maximum entropy discrimination (MED) framework. We describe MED as a flexible (Bayesian) regularization approach that subsumes, e.g., support vector classification, regression and exponential family models. For brevity, we restrict ourselves primarily to feature selection in the context of linear classification/regression methods and demonstrate that the proposed approach indeed carries substantial improvements in practice. Moreover, we discuss and develop various extensions of feature selection, including the problem of dealing with example specific but unobserved degrees of freedom -- alignments or invariants.

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