NeurIPS 2023 Papers

Existing datasets for automated fact-checking have substantial limitations, such as relying on artificial claims, lacking annotations for evidence and intermediate reasoning, or including evidence published after the claim. In this paper we introduce AVeriTeC, a new dataset of 4,568 real-world claims covering fact-checks by 50 different organizations. Each claim is annotated with question-answer pairs supported by evidence available online, as well as textual justifications explaining how the evidence combines to produce a verdict. Through a multi-round annotation process, we avoid common pitfalls including context dependence, evidence insufficiency, and temporal leakage, and reach a substantial inter-annotator agreement of $\kappa=0.619$ on verdicts. We develop a baseline as well as an evaluation scheme for verifying claims through question-answering against the open web.

We propose a notion of common information that allows one to quantify and separate the information that is shared between two random variables from the information that is unique to each. Our notion of common information is defined by an optimization problem over a family of functions and recovers the G\'acs-K\"orner common information as a special case. Importantly, our notion can be approximated empirically using samples from the underlying data distribution. We then provide a method to partition and quantify the common and unique information using a simple modification of a traditional variational auto-encoder. Empirically, we demonstrate that our formulation allows us to learn semantically meaningful common and unique factors of variation even on high-dimensional data such as images and videos. Moreover, on datasets where ground-truth latent factors are known, we show that we can accurately quantify the common information between the random variables.

Quantifying dependence between high-dimensional random variables is central to statistical learning and inference. Two classical methods are canonical correlation analysis (CCA), which identifies maximally correlated projected versions of the original variables, and Shannon's mutual information, which is a universal dependence measure that also captures high-order dependencies. However, CCA only accounts for linear dependence, which may be insufficient for certain applications, while mutual information is often infeasible to compute/estimate in high dimensions. This work proposes a middle ground in the form of a scalable information-theoretic generalization of CCA, termed max-sliced mutual information (mSMI). mSMI equals the maximal mutual information between low-dimensional projections of the high-dimensional variables, which reduces back to CCA in the Gaussian case. It enjoys the best of both worlds: capturing intricate dependencies in the data while being amenable to fast computation and scalable estimation from samples. We show that mSMI retains favorable structural properties of Shannon's mutual information, like variational forms and identification of independence. We then study statistical estimation of mSMI, propose an efficiently computable neural estimator, and couple it with formal non-asymptotic error bounds. We present experiments that demonstrate the utility of mSMI for several tasks, encompassing independence testing, multi-view representation learning, algorithmic fairness, and generative modeling. We observe that mSMI consistently outperforms competing methods with little-to-no computational overhead.

In the theory of lossy compression, the rate-distortion (R-D) function $R(D)$ describes how much a data source can be compressed (in bit-rate) at any given level of fidelity (distortion). Obtaining $R(D)$ for a given data source establishes the fundamental performance limit for all compression algorithms. We propose a new method to estimate $R(D)$ from the perspective of optimal transport. Unlike the classic Blahut--Arimoto algorithm which fixes the support of the reproduction distribution in advance, our Wasserstein gradient descent algorithm learns the support of the optimal reproduction distribution by moving particles. We prove its local convergence and analyze the sample complexity of our R-D estimator based on a connection to entropic optimal transport. Experimentally, we obtain comparable or tighter bounds than state-of-the-art neural network methods on low-rate sources while requiring considerably less tuning and computation effort. We also highlight a connection to maximum-likelihood deconvolution and introduce a new class of sources that can be used as test cases with known solutions to the R-D problem.

We study design of black-box model extraction attacks that can *send minimal number of queries from* a *publicly available dataset* to a target ML model through a predictive API with an aim *to create an informative and distributionally equivalent replica* of the target. First, we define *distributionally equivalent* and *Max-Information model extraction* attacks, and reduce them into a variational optimisation problem. The attacker sequentially solves this optimisation problem to select the most informative queries that simultaneously maximise the entropy and reduce the mismatch between the target and the stolen models. This leads to *an active sampling-based query selection algorithm*, Marich, which is *model-oblivious*. Then, we evaluate Marich on different text and image data sets, and different models, including CNNs and BERT. Marich extracts models that achieve $\sim 60-95\%$ of true model's accuracy and uses $\sim 1,000 - 8,500$ queries from the publicly available datasets, which are different from the private training datasets. Models extracted by Marich yield prediction distributions, which are $\sim2-4\times$ closer to the target's distribution in comparison to the existing active sampling-based attacks. The extracted models also lead to 84-96$\%$ accuracy under membership inference attacks. Experimental results validate that Marich is *query-efficient*, and capable of performing task-accurate, high-fidelity, and informative model extraction.

The structure of protein-protein complexes is critical for understanding binding dynamics, biological mechanisms, and intervention strategies. Rigid protein docking, a fundamental problem in this field, aims to predict the 3D structure of complexes from their unbound states without conformational changes. In this scenario, we have access to two types of valuable information: sequence-modal information, such as coevolutionary data obtained from multiple sequence alignments, and structure-modal information, including the 3D conformations of rigid structures. However, existing docking methods typically utilize single-modal information, resulting in suboptimal predictions. In this paper, we propose xTrimoBiDock (or BiDock for short), a novel rigid docking model that effectively integrates sequence- and structure-modal information through bi-level optimization. Specifically, a cross-modal transformer combines multimodal information to predict an inter-protein distance map. To achieve rigid docking, the roto-translation transformation is optimized to align the docked pose with the predicted distance map. In order to tackle this bi-level optimization problem, we unroll the gradient descent of the inner loop and further derive a better initialization for roto-translation transformation based on spectral estimation. Compared to baselines, BiDock achieves a promising result of a maximum 234% relative improvement in challenging antibody-antigen docking problem.

This paper studies the use of a machine learning-based estimator as a control variate for mitigating the variance of Monte Carlo sampling. Specifically, we seek to uncover the key factors that influence the efficiency of control variates in reducing variance. We examine a prototype estimation problem that involves simulating the moments of a Sobolev function based on observations obtained from (random) quadrature nodes. Firstly, we establish an information-theoretic lower bound for the problem. We then study a specific quadrature rule that employs a nonparametric regression-adjusted control variate to reduce the variance of the Monte Carlo simulation. We demonstrate that this kind of quadrature rule can improve the Monte Carlo rate and achieve the minimax optimal rate under a sufficient smoothness assumption. Due to the Sobolev Embedding Theorem, the sufficient smoothness assumption eliminates the existence of rare and extreme events. Finally, we show that, in the presence of rare and extreme events, a truncated version of the Monte Carlo algorithm can achieve the minimax optimal rate while the control variate cannot improve the convergence rate.

Dataset distillation (DD) aims to synthesize a small dataset whose test performance is comparable to a full dataset using the same model. State-of-the-art (SoTA) methods optimize synthetic datasets primarily by matching heuristic indicators extracted from two networks: one from real data and one from synthetic data (see Fig.1, Left), such as gradients and training trajectories. DD is essentially a compression problem that emphasizes on maximizing the preservation of information contained in the data. We argue that well-defined metrics which measure the amount of shared information between variables in information theory are necessary for success measurement, but are never considered by previous works. Thus, we introduce mutual information (MI) as the metric to quantify the shared information between the synthetic and the real datasets, and devise MIM4DD numerically maximizing the MI via a newly designed optimizable objective within a contrastive learning framework to update the synthetic dataset. Specifically, we designate the samples in different datasets who share the same labels as positive pairs, and vice versa negative pairs. Then we respectively pull and push those samples in positive and negative pairs into contrastive space via minimizing NCE loss. As a result, the targeted MI can be transformed into a lower bound represented by feature maps of samples, which is numerically feasible. Experiment results show that MIM4DD can be implemented as an add-on module to existing SoTA DD methods.

The ability for the brain to discriminate among visual stimuli is constrained by their retinal representations. Previous studies of visual discriminability have been limited to either low-dimensional artificial stimuli or pure theoretical considerations without a realistic encoding model. Here we propose a novel framework for understanding stimulus discriminability achieved by retinal representations of naturalistic stimuli with the method of information geometry. To model the joint probability distribution of neural responses conditioned on the stimulus, we created a stochastic encoding model of a population of salamander retinal ganglion cells based on a three-layer convolutional neural network model. This model not only accurately captured the mean response to natural scenes but also a variety of second-order statistics. With the model and the proposed theory, we computed the Fisher information metric over stimuli to study the most discriminable stimulus directions. We found that the most discriminable stimulus varied substantially across stimuli, allowing an examination of the relationship between the most discriminable stimulus and the current stimulus. By examining responses generated by the most discriminable stimuli we further found that the most discriminative response mode is often aligned with the most stochastic mode. This finding carries the important implication that under natural scenes, retinal noise correlations are information-limiting rather than increasing information transmission as has been previously speculated. We additionally observed that sensitivity saturates less in the population than for single cells and that as a function of firing rate, Fisher information varies less than sensitivity. We conclude that under natural scenes, population coding benefits from complementary coding and helps to equalize the information carried by different firing rates, which may facilitate decoding of the stimulus under principles of information maximization.

Knowledge tracing (KT) is a task that predicts students' future performance based on their historical learning interactions. With the rapid development of deep learning techniques, existing KT approaches follow a data-driven paradigm that uses massive problem-solving records to model students' learning processes. However, although the educational contexts contain various factors that may have an influence on student learning outcomes, existing public KT datasets mainly consist of anonymized ID-like features, which may hinder the research advances towards this field. Therefore, in this work, we present, \emph{XES3G5M}, a large-scale dataset with rich auxiliary information about questions and their associated knowledge components (KCs)\footnote{\label{ft:kc}A KC is a generalization of everyday terms like concept, principle, fact, or skill.}. The XES3G5M dataset is collected from a real-world online math learning platform, which contains 7,652 questions, and 865 KCs with 5,549,635 interactions from 18,066 students. To the best of our knowledge, the XES3G5M dataset not only has the largest number of KCs in math domain but contains the richest contextual information including tree structured KC relations, question types, textual contents and analysis and student response timestamps. Furthermore, we build a comprehensive benchmark on 19 state-of-the-art deep learning based knowledge tracing (DLKT) models. Extensive experiments demonstrate the effectiveness of leveraging the auxiliary information in our XES3G5M with DLKT models. We hope the proposed dataset can effectively facilitate the KT research work.

We study pure exploration with infinitely many bandit arms generated \iid from an unknown distribution. Our goal is to efficiently select a single high quality arm whose average reward is, with probability $1-\delta$, within $\varepsilon$ of being with the top $\eta$-fraction of arms; this is a natural adaptation of the classical PAC guarantee for infinite action sets. We consider both the fixed confidence and fixed budget settings, aiming respectively for optimal \emph{expected} and \emph{fixed} sample complexity. For fixed confidence, we give an algorithm with expected sample complexity $O\left(\frac{\log (1/\eta)\log (1/\delta)}{\eta\varepsilon^2}\right)$. This is optimal except for the $\log (1/\eta)$ factor, and the $\delta$-dependence closes a quadratic gap in the literature. For fixed budget, we show the asymptotically optimal sample complexity as $\delta\to 0$ is $c^{-1}\log(1/\delta)\big(\log\log(1/\delta)\big)^2$ to leading order; equivalently, the optimal failure probability with exactly $N$ samples decays as $\exp\big(-(1\pm o(1))\frac{cN}{\log^2 N}\big)$. The value of $c$ depends explicitly on the problem parameters (including the unknown arm distribution) through a certain Fisher information distance. Even the strictly super-linear dependence on $\log(1/\delta)$ was not known and resolves a question of Grossman-Moshkovitz (FOCS 2015).

We provide novel information-theoretic generalization bounds for stochastic gradient Langevin dynamics (SGLD) under the assumptions of smoothness and dissipativity, which are widely used in sampling and non-convex optimization studies. Our bounds are time-independent and decay to zero as the sample size increases, regardless of the number of iterations and whether the step size is fixed. Unlike previous studies, we derive the generalization error bounds by focusing on the time evolution of the Kullback--Leibler divergence, which is related to the stability of datasets and is the upper bound of the mutual information between output parameters and an input dataset. Additionally, we establish the first information-theoretic generalization bound when the training and test loss are the same by showing that a loss function of SGLD is sub-exponential. This bound is also time-independent and removes the problematic step size dependence in existing work, leading to an improved excess risk bound by combining our analysis with the existing non-convex optimization error bounds.

Relative entropy coding (REC) algorithms encode a sample from a target distribution $Q$ using a proposal distribution $P$ using as few bits as possible. Unlike entropy coding, REC does not assume discrete distributions and require quantisation. As such, it can be naturally integrated into communication pipelines such as learnt compression and differentially private federated learning. Unfortunately, despite their practical benefits, REC algorithms have not seen widespread application, due to their prohibitively slow runtimes or restrictive assumptions. In this paper, we make progress towards addressing these issues. We introduce Greedy Rejection Coding (GRC), which generalises the rejection sampling-based algorithm of Harsha et al. (2007) to arbitrary probability spaces and partitioning schemes. We first show that GRC terminates almost surely and returns unbiased samples from $Q$, and then focus on two variants of GRC, namely GRCS and GRCD. We show that for continuous $Q$ and $P$ over $\mathbb{R}$ with unimodal $dQ/dP$, the expected runtime of GRCS is upper bounded by $\beta D_{KL}(Q||P) + \mathcal{O}(1)$ where $\beta \approx 4.82$, and its expected codelength is optimal. This makes GRCS the first REC algorithm with guaranteed optimal runtime for this class of distributions, up to the multiplicative constant $\beta$. This significantly improves upon the previous state-of-the-art method, A* coding (Flamich et al., 2022). Under the same assumptions, we experimentally observe and conjecture that the expected runtime and codelength of GRCD are upper bounded by $D_{KL}(Q||P) + \mathcal{O}(1)$. Finally, we evaluate GRC in a compression pipeline with variational autoencoders on MNIST, and show that a modified training objective and a codelength-compression method can further improve compression efficiency.

Measuring dependence between two random variables is of great importance in various domains but is difficult to compute in today's complex environments with high-dimensional data. Recently, slicing methods have shown to be a scalable approach to measuring mutual information (MI) between high-dimensional variables by projecting these variables into one-dimensional spaces. Unfortunately, these methods use uniform distributions of slicing directions, which generally discard informative features between variables and thus lead to inaccurate quantification of dependence. In this paper, we propose a principled framework that searches for an \textit{optimal} distribution of slices for MI. Importantly, we answer theoretical questions about finding the optimal slicing distribution in the context of MI and develop corresponding theoretical analyses. We also develop a practical algorithm, connecting our theoretical results with modern machine learning frameworks. Through comprehensive experiments in benchmark domains, we demonstrate significant gains in our information measure than state-of-the-art baselines.

The success of modern deep learning hinges on the ability to train neural networks at scale. Through clever reuse of intermediate information, backpropagation facilitates training through gradient computation at a total cost roughly proportional to running the function, rather than incurring an additional factor proportional to the number of parameters -- which can now be in the trillions. Naively, one expects that quantum measurement collapse entirely rules out the reuse of quantum information as in backpropagation. But recent developments in shadow tomography, which assumes access to multiple copies of a quantum state, have challenged that notion. Here, we investigate whether parameterized quantum models can train as efficiently as classical neural networks. We show that achieving backpropagation scaling is impossible without access to multiple copies of a state. With this added ability, we introduce an algorithm with foundations in shadow tomography that matches backpropagation scaling in quantum resources while reducing classical auxiliary computational costs to open problems in shadow tomography. These results highlight the nuance of reusing quantum information for practical purposes and clarify the unique difficulties in training large quantum models, which could alter the course of quantum machine learning.

This paper presents IB-POMCP, a novel algorithm for online planning under partial observability. Our approach enhances the decision-making process by using estimations of the world belief's entropy to guide a tree search process and surpass the limitations of planning in scenarios with sparse reward configurations. By performing what we denominate as an *information-guided planning process*, the algorithm, which incorporates a novel I-UCB function, shows significant improvements in reward and reasoning time compared to state-of-the-art baselines in several benchmark scenarios, along with theoretical convergence guarantees.

We examine the relationship between the mutual information between the output model and the empirical sample and the algorithm's generalization in the context of stochastic convex optimization. Despite increasing interest in information-theoretic generalization bounds, it is uncertain if these bounds can provide insight into the exceptional performance of various learning algorithms. Our study of stochastic convex optimization reveals that, for true risk minimization, dimension-dependent mutual information is necessary. This indicates that existing information-theoretic generalization bounds fall short in capturing the generalization capabilities of algorithms like SGD and regularized ERM, which have dimension-independent sample complexity.

Data-Free Model Extraction (DFME) aims to clone a black-box model without knowing its original training data distribution, making it much easier for attackers to steal commercial models. Defense against DFME faces several challenges: (i) effectiveness; (ii) efficiency; (iii) no prior on the attacker's query data distribution and strategy. However, existing defense methods: (1) are highly computation and memory inefficient; or (2) need strong assumptions about attack data distribution; or (3) can only delay the attack or prove a model theft after the model stealing has happened. In this work, we propose a Memory and Computation efficient defense approach, named MeCo, to prevent DFME from happening while maintaining the model utility simultaneously by distributionally robust defensive training on the target victim model. Specifically, we randomize the input so that it: (1) causes a mismatch of the knowledge distillation loss for attackers; (2) disturbs the zeroth-order gradient estimation; (3) changes the label prediction for the attack query data. Therefore, the attacker can only extract misleading information from the black-box model. Extensive experiments on defending against both decision-based and score-based DFME demonstrate that MeCo can significantly reduce the effectiveness of existing DFME methods and substantially improve running efficiency.

Researchers in explainable artificial intelligence have developed numerous methods for helping users understand the predictions of complex supervised learning models. By contrast, explaining the $\textit{uncertainty}$ of model outputs has received relatively little attention. We adapt the popular Shapley value framework to explain various types of predictive uncertainty, quantifying each feature's contribution to the conditional entropy of individual model outputs. We consider games with modified characteristic functions and find deep connections between the resulting Shapley values and fundamental quantities from information theory and conditional independence testing. We outline inference procedures for finite sample error rate control with provable guarantees, and implement efficient algorithms that perform well in a range of experiments on real and simulated data. Our method has applications to covariate shift detection, active learning, feature selection, and active feature-value acquisition.