Mechanistic Interpretation through Contextual Decomposition in Transformers

Transformers exhibit impressive capabilities but are often regarded as black boxes due to challenges in understanding the complex nonlinear relationships between features. Interpreting machine learning models is of paramount importance to mitigate risks, and mechanistic interpretability is in particular of current interest as it opens up a window for guiding manual modifications and reverse-engineering solutions. In this work, we introduce contextual decomposition for transformers (CD-T), extending a prior work on CD for RNNs and CNNs, to address mechanistic interpretation computationally efficiently. CD-T is a flexible interpretation method for transformers. It can capture contributions of combinations of input features or source internal components (e.g. attention heads, feed-forward networks) to (1) final predictions or (2) the output of any target internal component. Using CD-T, we propose a novel algorithm for circuit discovery. On a real-world pathology report classification task: we show CD-T distills a more faithful circuit of attention heads with improved computational efficiency (speed up 2x) than a prior benchmark, path patching. As a versatile interpretation method, CD-T also exhibits exceptional capabilities for local interpretations. CD-T is shown to reliably find words and phrases of contrasting sentiment/topic on SST-2 and AGNews datasets. Through human experiments, we demonstrate CD-T enables users to identify the more accurate of two models and to better trust a model's outputs compared to alternative interpretation methods such as SHAP and LIME.

Statistical Barriers to Affine-equivariant Estimation

We investigate the quantitative performance of affine-equivariant estimators for robust mean estimation. As a natural stability requirement, the construction of such affine-equivariant estimators has been extensively studied in the statistics literature. We quantitatively evaluate these estimators under two outlier models which have been the subject of much recent work: the heavy-tailed and adversarial corruption settings. We establish lower bounds which show that affine-equivariance induces a strict degradation in recovery error with quantitative rates degrading by a factor of $\sqrt{d}$ in both settings. We find that classical estimators such as the Tukey median (Tukey '75) and Stahel-Donoho estimator (Stahel '81 and Donoho '82) are either quantitatively sub-optimal even within the class of affine-equivariant estimators or lack any quantitative guarantees. On the other hand, recent estimators with strong quantitative guarantees are not affine-equivariant or require additional distributional assumptions to achieve it. We remedy this by constructing a new affine-equivariant estimator which nearly matches our lower bound. Our estimator is based on a novel notion of a high-dimensional median which may be of independent interest. Notably, our results are applicable more broadly to any estimator whose performance is evaluated in the Mahalanobis norm which, for affine-equivariant estimators, corresponds to an evaluation in Euclidean norm on isotropic distributions.

An Investigation into the Effects of Pre-training Data Distributions for Pathology Report Classification

Pre-trained transformer models have demonstrated success across many natural language processing (NLP) tasks. In applying these models to the clinical domain, a prevailing assumption is that pre-training language models from scratch on large-scale biomedical data results in substantial improvements. We test this assumption with 4 pathology classification tasks on a corpus of 2907 prostate cancer pathology reports. We evaluate 5 transformer pre-trained models that are the same size but differ in pre-training corpora. Specifically, we analyze 3 categories of models: 1)General-domain: BERT and Turing Natural Language Representation (TNLR) models, which use general corpora for pre-training, 2)Mixed-domain: BioBERT which is obtained from BERT by including PubMed abstracts in pre-training and Clinical BioBERT which additionally includes MIMIC-III clinical notes and 3)Domain-specific: PubMedBERT which is pre-trained from scratch on PubMed abstracts. We find the mixed-domain and domain-specific models exhibit faster feature disambiguation during fine-tuning. However, the domain-specific model, PubMedBERT, can overfit to minority classes when presented with class imbalance, a common scenario in pathology report data. At the same time, the mixed-domain models are more resistant to overfitting. Our findings indicate that the use of general natural language and domain-specific corpora in pre-training serve complementary purposes for pathology report classification. The first enables resistance to overfitting when fine-tuning on an imbalanced dataset while the second allows for more accurate modelling of the fine-tuning domain. An expert evaluation is also conducted to reveal common outlier modes of each model. Our results could inform better fine-tuning practices in the clinical domain, to possibly leverage the benefits of mixed-domain models for imbalanced downstream datasets.

Optimal PAC Bounds Without Uniform Convergence

In statistical learning theory, determining the sample complexity of realizable binary classification for VC classes was a long-standing open problem. The results of Simon and Hanneke established sharp upper bounds in this setting. However, the reliance of their argument on the uniform convergence principle limits its applicability to more general learning settings such as multiclass classification. In this paper, we address this issue by providing optimal high probability risk bounds through a framework that surpasses the limitations of uniform convergence arguments. Our framework converts the leave-one-out error of permutation invariant predictors into high probability risk bounds. As an application, by adapting the one-inclusion graph algorithm of Haussler, Littlestone, and Warmuth, we propose an algorithm that achieves an optimal PAC bound for binary classification. Specifically, our result shows that certain aggregations of one-inclusion graph algorithms are optimal, addressing a variant of a classic question posed by Warmuth. We further instantiate our framework in three settings where uniform convergence is provably suboptimal. For multiclass classification, we prove an optimal risk bound that scales with the one-inclusion hypergraph density of the class, addressing the suboptimality of the analysis of Daniely and Shalev-Shwartz. For partial hypothesis classification, we determine the optimal sample complexity bound, resolving a question posed by Alon, Hanneke, Holzman, and Moran. For realizable bounded regression with absolute loss, we derive an optimal risk bound that relies on a modified version of the scale-sensitive dimension, refining the results of Bartlett and Long. Our rates surpass standard uniform convergence-based results due to the smaller complexity measure in our risk bound.

The One-Inclusion Graph Algorithm is not Always Optimal

The one-inclusion graph algorithm of Haussler, Littlestone, and Warmuth achieves an optimal in-expectation risk bound in the standard PAC classification setup. In one of the first COLT open problems, Warmuth conjectured that this prediction strategy always implies an optimal high probability bound on the risk, and hence is also an optimal PAC algorithm. We refute this conjecture in the strongest sense: for any practically interesting Vapnik-Chervonenkis class, we provide an in-expectation optimal one-inclusion graph algorithm whose high probability risk bound cannot go beyond that implied by Markov's inequality. Our construction of these poorly performing one-inclusion graph algorithms uses Varshamov-Tenengolts error correcting codes. Our negative result has several implications. First, it shows that the same poor high-probability performance is inherited by several recent prediction strategies based on generalizations of the one-inclusion graph algorithm. Second, our analysis shows yet another statistical problem that enjoys an estimator that is provably optimal in expectation via a leave-one-out argument, but fails in the high-probability regime. This discrepancy occurs despite the boundedness of the binary loss for which arguments based on concentration inequalities often provide sharp high probability risk bounds.

What Makes A Good Fisherman? Linear Regression under Self-Selection Bias

In the classical setting of self-selection, the goal is to learn $k$ models, simultaneously from observations $(x^{(i)}, y^{(i)})$ where $y^{(i)}$ is the output of one of $k$ underlying models on input $x^{(i)}$. In contrast to mixture models, where we observe the output of a randomly selected model, here the observed model depends on the outputs themselves, and is determined by some known selection criterion. For example, we might observe the highest output, the smallest output, or the median output of the $k$ models. In known-index self-selection, the identity of the observed model output is observable; in unknown-index self-selection, it is not. Self-selection has a long history in Econometrics and applications in various theoretical and applied fields, including treatment effect estimation, imitation learning, learning from strategically reported data, and learning from markets at disequilibrium. In this work, we present the first computationally and statistically efficient estimation algorithms for the most standard setting of this problem where the models are linear. In the known-index case, we require poly$(1/\varepsilon, k, d)$ sample and time complexity to estimate all model parameters to accuracy $\varepsilon$ in $d$ dimensions, and can accommodate quite general selection criteria. In the more challenging unknown-index case, even the identifiability of the linear models (from infinitely many samples) was not known. We show three results in this case for the commonly studied $\max$ self-selection criterion: (1) we show that the linear models are indeed identifiable, (2) for general $k$ we provide an algorithm with poly$(d) \exp(\text{poly}(k))$ sample and time complexity to estimate the regression parameters up to error $1/\text{poly}(k)$, and (3) for $k = 2$ we provide an algorithm for any error $\varepsilon$ and poly$(d, 1/\varepsilon)$ sample and time complexity.

Estimation of Standard Auction Models

We provide efficient estimation methods for first- and second-price auctions under independent (asymmetric) private values and partial observability. Given a finite set of observations, each comprising the identity of the winner and the price they paid in a sequence of identical auctions, we provide algorithms for non-parametrically estimating the bid distribution of each bidder, as well as their value distributions under equilibrium assumptions. We provide finite-sample estimation bounds which are uniform in that their error rates do not depend on the bid/value distributions being estimated. Our estimation guarantees advance a body of work in Econometrics wherein only identification results have been obtained, unless the setting is symmetric, parametric, or all bids are observable. Our guarantees also provide computationally and statistically effective alternatives to classical techniques from reliability theory. Finally, our results are immediately applicable to Dutch and English auctions.

Uniform Approximations for Randomized Hadamard Transforms with Applications

Randomized Hadamard Transforms (RHTs) have emerged as a computationally efficient alternative to the use of dense unstructured random matrices across a range of domains in computer science and machine learning. For several applications such as dimensionality reduction and compressed sensing, the theoretical guarantees for methods based on RHTs are comparable to approaches using dense random matrices with i.i.d.\ entries. However, several such applications are in the low-dimensional regime where the number of rows sampled from the matrix is rather small. Prior arguments are not applicable to the high-dimensional regime often found in machine learning applications like kernel approximation. Given an ensemble of RHTs with Gaussian diagonals, $\{M^i\}_{i = 1}^m$, and any $1$-Lipschitz function, $f: \mathbb{R} \to \mathbb{R}$, we prove that the average of $f$ over the entries of $\{M^i v\}_{i = 1}^m$ converges to its expectation uniformly over $\| v \| \leq 1$ at a rate comparable to that obtained from using truly Gaussian matrices. We use our inequality to then derive improved guarantees for two applications in the high-dimensional regime: 1) kernel approximation and 2) distance estimation. For kernel approximation, we prove the first \emph{uniform} approximation guarantees for random features constructed through RHTs lending theoretical justification to their empirical success while for distance estimation, our convergence result implies data structures with improved runtime guarantees over previous work by the authors. We believe our general inequality is likely to find use in other applications.

Terminal Embeddings in Sublinear Time

Recently (Elkin, Filtser, Neiman 2017) introduced the concept of a {\it terminal embedding} from one metric space $(X,d_X)$ to another $(Y,d_Y)$ with a set of designated terminals $T\subset X$. Such an embedding $f$ is said to have distortion $\rho\ge 1$ if $\rho$ is the smallest value such that there exists a constant $C>0$ satisfying \begin{equation*} \forall x\in T\ \forall q\in X,\ C d_X(x, q) \le d_Y(f(x), f(q)) \le C \rho d_X(x, q) . \end{equation*} In the case that $X,Y$ are both Euclidean metrics with $Y$ being $m$-dimensional, recently (Narayanan, Nelson 2019), following work of (Mahabadi, Makarychev, Makarychev, Razenshteyn 2018), showed that distortion $1+\epsilon$ is achievable via such a terminal embedding with $m = O(\epsilon^{-2}\log n)$ for $n := |T|$. This generalizes the Johnson-Lindenstrauss lemma, which only preserves distances within $T$ and not to $T$ from the rest of space. The downside is that evaluating the embedding on some $q\in \mathbb{R}^d$ required solving a semidefinite program with $\Theta(n)$ constraints in $m$ variables and thus required some superlinear $\mathrm{poly}(n)$ runtime. Our main contribution in this work is to give a new data structure for computing terminal embeddings. We show how to pre-process $T$ to obtain an almost linear-space data structure that supports computing the terminal embedding image of any $q\in\mathbb{R}^d$ in sublinear time $n^{1-\Theta(\epsilon^2)+o(1)} + dn^{o(1)}$. To accomplish this, we leverage tools developed in the context of approximate nearest neighbor search.

Adversarial Examples in Multi-Layer Random ReLU Networks

We consider the phenomenon of adversarial examples in ReLU networks with independent gaussian parameters. For networks of constant depth and with a large range of widths (for instance, it suffices if the width of each layer is polynomial in that of any other layer), small perturbations of input vectors lead to large changes of outputs. This generalizes results of Daniely and Schacham (2020) for networks of rapidly decreasing width and of Bubeck et al (2021) for two-layer networks. The proof shows that adversarial examples arise in these networks because the functions that they compute are very close to linear. Bottleneck layers in the network play a key role: the minimal width up to some point in the network determines scales and sensitivities of mappings computed up to that point. The main result is for networks with constant depth, but we also show that some constraint on depth is necessary for a result of this kind, because there are suitably deep networks that, with constant probability, compute a function that is close to constant.