OpenRaiser/Intern-Atlas huggingface dataset:
Cross-Entropy Loss Functions: Theoretical Analysis and Applications
Venue: Conference ICML 2023
Year: 2023

Cross-entropy is a widely used loss function in applications. It coincides with the logistic loss applied to the outputs of a neural network, when the softmax is used. But, what guarantees can we rely on when using cross-entropy as a surrogate loss? We present a theoretical analysis of a broad family of loss functions, comp-sum losses, that includes cross-entropy (or logistic loss), generalized cross-entropy, the mean absolute error and other cross-entropy-like loss functions. We give the first $H$-consistency bounds for these loss functions. These are non-asymptotic guarantees that upper bound the zero-one loss estimation error in terms of the estimation error of a surrogate loss, for the specific hypothesis set $H$ used. We further show that our bounds are tight. These bounds depend on quantities called minimizability gaps. To make them more explicit, we give a specific analysis of these gaps for comp-sum losses. We also introduce a new family of loss functions, smooth adversarial comp-sum losses, that are derived from their comp-sum counterparts by adding in a related smooth term. We show that these loss functions are beneficial in the adversarial setting by proving that they admit $H$-consistency bounds. This leads to new adversarial robustness algorithms that consist of minimizing a regularized smooth adversarial comp-sum loss. While our main purpose is a theoretical analysis, we also present an extensive empirical analysis comparing comp-sum losses. We further report the results of a series of experiments demonstrating that our adversarial robustness algorithms outperform the current state-of-the-art, while also achieving a superior non-adversarial accuracy.
Supported Trust Region Optimization for Offline Reinforcement Learning
Venue: Conference ICML 2023
Year: 2023

Offline reinforcement learning suffers from the out-of-distribution issue and extrapolation error. Most policy constraint methods regularize the density of the trained policy towards the behavior policy, which is too restrictive in most cases. We propose Supported Trust Region optimization (STR) which performs trust region policy optimization with the policy constrained within the support of the behavior policy, enjoying the less restrictive support constraint. We show that, when assuming no approximation and sampling error, STR guarantees strict policy improvement until convergence to the optimal support-constrained policy in the dataset. Further with both errors incorporated, STR still guarantees safe policy improvement for each step. Empirical results validate the theory of STR and demonstrate its state-of-the-art performance on MuJoCo locomotion domains and much more challenging AntMaze domains.
Robust Perception through Equivariance
Venue: Conference ICML 2023
Year: 2023

Deep networks for computer vision are not reliable when they encounter adversarial examples. In this paper, we introduce a framework that uses the dense intrinsic constraints in natural images to robustify inference. By introducing constraints at inference time, we can shift the burden of robustness from training to the inference algorithm, thereby allowing the model to adjust dynamically to each individual image's unique and potentially novel characteristics at inference time. Among different constraints, we find that equivariance-based constraints are most effective, because they allow dense constraints in the feature space without overly constraining the representation at a fine-grained level. Our theoretical results validate the importance of having such dense constraints at inference time. Our empirical experiments show that restoring feature equivariance at inference time defends against worst-case adversarial perturbations. The method obtains improved adversarial robustness on four datasets (ImageNet, Cityscapes, PASCAL VOC, and MS-COCO) on image recognition, semantic segmentation, and instance segmentation tasks. Project page is available at equi4robust.cs.columbia.edu.
Towards credible visual model interpretation with path attribution
Venue: Conference ICML 2023
Year: 2023

Originally inspired by game-theory, path attribution framework stands out among the post-hoc model interpretation tools due to its axiomatic nature. However, recent developments show that this framework can still suffer from counter-intuitive results. Moreover, specifically for deep visual models, the existing path-based methods also fall short on conforming to the original intuitions that are the basis of the claimed axiomatic properties of this framework. We address these problems with a systematic investigation, and pinpoint the conditions in which the counter-intuitive results can be avoided for deep visual model interpretation with the path attribution strategy. We also devise a scheme to preclude the conditions in which visual model interpretation can invalidate the axiomatic properties of path attribution. These insights are combined into a method that enables reliable visual model interpretation. Our findings are establish empirically with multiple datasets, models and evaluation metrics. Extensive experiments show a consistent performance gain of our method over the baselines.
Reliable Measures of Spread in High Dimensional Latent Spaces
Venue: Conference ICML 2023
Year: 2023

Understanding geometric properties of natural language processing models' latent spaces allows the manipulation of these properties for improved performance on downstream tasks. One such property is the amount of data spread in a model's latent space, or how fully the available latent space is being used. In this work, we define data spread and demonstrate that the commonly used measures of data spread, Average Cosine Similarity and a partition function min/max ratio I(V), do not provide reliable metrics to compare the use of latent space across models. We propose and examine eight alternative measures of data spread, all but one of which improve over these current metrics when applied to seven synthetic data distributions. Of our proposed measures, we recommend one principal component-based measure and one entropy-based measure that provide reliable, relative measures of spread and can be used to compare models of different sizes and dimensionalities.
SRATTA: Sample Re-ATTribution Attack of Secure Aggregation in Federated Learning
Venue: Conference ICML 2023
Year: 2023

We consider a cross-silo federated learning (FL) setting where a machine learning model with a fully connected first layer is trained between different clients and a central server using FedAvg, and where the aggregation step can be performed with secure aggregation (SA). We present SRATTA an attack relying only on aggregated models which, under realistic assumptions, (i) recovers data samples from the different clients, and (ii) groups data samples coming from the same client together. While sample recovery has already been explored in an FL setting, the ability to group samples per client, despite the use of SA, is novel. This poses a significant unforeseen security threat to FL and effectively breaks SA. We show that SRATTA is both theoretically grounded and can be used in practice on realistic models and datasets. We also propose counter-measures, and claim that clients should play an active role to guarantee their privacy during training.
Neuro-Symbolic Continual Learning: Knowledge, Reasoning Shortcuts and Concept Rehearsal
Venue: Conference ICML 2023
Year: 2023

We introduce Neuro-Symbolic Continual Learning, where a model has to solve a sequence of neuro-symbolic tasks, that is, it has to map sub-symbolic inputs to high-level concepts and compute predictions by reasoning consistently with prior knowledge. Our key observation is that neuro-symbolic tasks, although different, often share concepts whose semantics remains stable over time. Traditional approaches fall short: existing continual strategies ignore knowledge altogether, while stock neuro-symbolic architectures suffer from catastrophic forgetting. We show that leveraging prior knowledge by combining neuro-symbolic architectures with continual strategies does help avoid catastrophic forgetting, but also that doing so can yield models affected by reasoning shortcuts. These undermine the semantics of the acquired concepts, even when detailed prior knowledge is provided upfront and inference is exact, and in turn continual performance. To overcome these issues, we introduce COOL, a COncept-level cOntinual Learning strategy tailored for neuro-symbolic continual problems that acquires high-quality concepts and remembers them over time. Our experiments on three novel benchmarks highlights how COOL attains sustained high performance on neuro-symbolic continual learning tasks in which other strategies fail.
Evaluating Unsupervised Denoising Requires Unsupervised Metrics
Venue: Conference ICML 2023
Year: 2023

Unsupervised denoising is a crucial challenge in real-world imaging applications. Unsupervised deep-learning methods have demonstrated impressive performance on benchmarks based on synthetic noise. However, no metrics are available to evaluate these methods in an unsupervised fashion. This is highly problematic for the many practical applications where ground-truth clean images are not available. In this work, we propose two novel metrics: the unsupervised mean squared error (MSE) and the unsupervised peak signal-to-noise ratio (PSNR), which are computed using only noisy data. We provide a theoretical analysis of these metrics, showing that they are asymptotically consistent estimators of the supervised MSE and PSNR. Controlled numerical experiments with synthetic noise confirm that they provide accurate approximations in practice. We validate our approach on real-world data from two imaging modalities: videos in raw format and transmission electron microscopy. Our results demonstrate that the proposed metrics enable unsupervised evaluation of denoising methods based exclusively on noisy data.
Regions of Reliability in the Evaluation of Multivariate Probabilistic Forecasts
Venue: Conference ICML 2023
Year: 2023

Multivariate probabilistic time series forecasts are commonly evaluated via proper scoring rules, i.e., functions that are minimal in expectation for the ground-truth distribution. However, this property is not sufficient to guarantee good discrimination in the non-asymptotic regime. In this paper, we provide the first systematic finite-sample study of proper scoring rules for time-series forecasting evaluation. Through a power analysis, we identify the "region of reliability" of a scoring rule, i.e., the set of practical conditions where it can be relied on to identify forecasting errors. We carry out our analysis on a comprehensive synthetic benchmark, specifically designed to test several key discrepancies between ground-truth and forecast distributions, and we gauge the generalizability of our findings to real-world tasks with an application to an electricity production problem. Our results reveal critical shortcomings in the evaluation of multivariate probabilistic forecasts as commonly performed in the literature.
Quantized Distributed Training of Large Models with Convergence Guarantees
Venue: Conference ICML 2023
Year: 2023

Communication-reduction techniques are a popular way to improve scalability in data-parallel training of deep neural networks (DNNs). The recent emergence of large language models such as GPT has created the need for new approaches to exploit data-parallelism. Among these, fully-sharded data parallel (FSDP) training is highly popular, yet it still encounters scalability bottlenecks. One reason is that applying compression techniques to FSDP is challenging: as the vast majority of the communication involves the model's weights, direct compression alters convergence and leads to accuracy loss. We present QSDP, a variant of FSDP which supports both gradient and weight quantization with theoretical guarantees, is simple to implement and has essentially no overheads. To derive QSDP we prove that a natural modification of SGD achieves convergence even when we only maintain quantized weights, and thus the domain over which we train consists of quantized points and is, therefore, highly non-convex. We validate this approach by training GPT-family models with up to 1.3 billion parameters on a multi-node cluster. Experiments show that QSDP preserves model accuracy, while completely removing the communication bottlenecks of FSDP, providing end-to-end speedups of up to 2.2x.
Computational Asymmetries in Robust Classification
Venue: Conference ICML 2023
Year: 2023

In the context of adversarial robustness, we make three strongly related contributions. First, we prove that while attacking ReLU classifiers is $\mathit{NP}$-hard, ensuring their robustness at training time is $Σ^2_P$-hard (even on a single example). This asymmetry provides a rationale for the fact that robust classifications approaches are frequently fooled in the literature. Second, we show that inference-time robustness certificates are not affected by this asymmetry, by introducing a proof-of-concept approach named Counter-Attack (CA). Indeed, CA displays a reversed asymmetry: running the defense is $\mathit{NP}$-hard, while attacking it is $Σ_2^P$-hard. Finally, motivated by our previous result, we argue that adversarial attacks can be used in the context of robustness certification, and provide an empirical evaluation of their effectiveness. As a byproduct of this process, we also release UG100, a benchmark dataset for adversarial attacks.
Neural Network Approximations of PDEs Beyond Linearity: A Representational Perspective
Venue: Conference ICML 2023
Year: 2023

A burgeoning line of research leverages deep neural networks to approximate the solutions to high dimensional PDEs, opening lines of theoretical inquiry focused on explaining how it is that these models appear to evade the curse of dimensionality. However, most prior theoretical analyses have been limited to linear PDEs. In this work, we take a step towards studying the representational power of neural networks for approximating solutions to nonlinear PDEs. We focus on a class of PDEs known as \emph{nonlinear elliptic variational PDEs}, whose solutions minimize an \emph{Euler-Lagrange} energy functional $\mathcal{E}(u) = \int_ΩL(x, u(x), \nabla u(x)) - f(x) u(x)dx$. We show that if composing a function with Barron norm $b$ with partial derivatives of $L$ produces a function of Barron norm at most $B_L b^p$, the solution to the PDE can be $ε$-approximated in the $L^2$ sense by a function with Barron norm $O\left(\left(dB_L\right)^{\max\{p \log(1/ ε), p^{\log(1/ε)}\}}\right)$. By a classical result due to Barron [1993], this correspondingly bounds the size of a 2-layer neural network needed to approximate the solution. Treating $p, ε, B_L$ as constants, this quantity is polynomial in dimension, thus showing neural networks can evade the curse of dimensionality. Our proof technique involves neurally simulating (preconditioned) gradient in an appropriate Hilbert space, which converges exponentially fast to the solution of the PDE, and such that we can bound the increase of the Barron norm at each iterate. Our results subsume and substantially generalize analogous prior results for linear elliptic PDEs over a unit hypercube.
Generative Pretraining for Black-Box Optimization
Venue: Conference ICML 2023
Year: 2023

Many problems in science and engineering involve optimizing an expensive black-box function over a high-dimensional space. For such black-box optimization (BBO) problems, we typically assume a small budget for online function evaluations, but also often have access to a fixed, offline dataset for pretraining. Prior approaches seek to utilize the offline data to approximate the function or its inverse but are not sufficiently accurate far from the data distribution. We propose BONET, a generative framework for pretraining a novel black-box optimizer using offline datasets. In BONET, we train an autoregressive model on fixed-length trajectories derived from an offline dataset. We design a sampling strategy to synthesize trajectories from offline data using a simple heuristic of rolling out monotonic transitions from low-fidelity to high-fidelity samples. Empirically, we instantiate BONET using a causally masked Transformer and evaluate it on Design-Bench, where we rank the best on average, outperforming state-of-the-art baselines.
Inferring Relational Potentials in Interacting Systems
Venue: Conference ICML 2023
Year: 2023

Systems consisting of interacting agents are prevalent in the world, ranging from dynamical systems in physics to complex biological networks. To build systems which can interact robustly in the real world, it is thus important to be able to infer the precise interactions governing such systems. Existing approaches typically discover such interactions by explicitly modeling the feed-forward dynamics of the trajectories. In this work, we propose Neural Interaction Inference with Potentials (NIIP) as an alternative approach to discover such interactions that enables greater flexibility in trajectory modeling: it discovers a set of relational potentials, represented as energy functions, which when minimized reconstruct the original trajectory. NIIP assigns low energy to the subset of trajectories which respect the relational constraints observed. We illustrate that with these representations NIIP displays unique capabilities in test-time. First, it allows trajectory manipulation, such as interchanging interaction types across separately trained models, as well as trajectory forecasting. Additionally, it allows adding external hand-crafted potentials at test-time. Finally, NIIP enables the detection of out-of-distribution samples and anomalies without explicit training. Website: https://energy-based-model.github.io/interaction-potentials.
Improved Policy Evaluation for Randomized Trials of Algorithmic Resource Allocation
Venue: Conference ICML 2023
Year: 2023

We consider the task of evaluating policies of algorithmic resource allocation through randomized controlled trials (RCTs). Such policies are tasked with optimizing the utilization of limited intervention resources, with the goal of maximizing the benefits derived. Evaluation of such allocation policies through RCTs proves difficult, notwithstanding the scale of the trial, because the individuals' outcomes are inextricably interlinked through resource constraints controlling the policy decisions. Our key contribution is to present a new estimator leveraging our proposed novel concept, that involves retrospective reshuffling of participants across experimental arms at the end of an RCT. We identify conditions under which such reassignments are permissible and can be leveraged to construct counterfactual trials, whose outcomes can be accurately ascertained, for free. We prove theoretically that such an estimator is more accurate than common estimators based on sample means -- we show that it returns an unbiased estimate and simultaneously reduces variance. We demonstrate the value of our approach through empirical experiments on synthetic, semi-synthetic as well as real case study data and show improved estimation accuracy across the board.
Communication-Constrained Bandits under Additive Gaussian Noise
Venue: Conference ICML 2023
Year: 2023

We study a distributed stochastic multi-armed bandit where a client supplies the learner with communication-constrained feedback based on the rewards for the corresponding arm pulls. In our setup, the client must encode the rewards such that the second moment of the encoded rewards is no more than $P$, and this encoded reward is further corrupted by additive Gaussian noise of variance $σ^2$; the learner only has access to this corrupted reward. For this setting, we derive an information-theoretic lower bound of $Ω\left(\sqrt{\frac{KT}{\mathtt{SNR} \wedge1}} \right)$ on the minimax regret of any scheme, where $ \mathtt{SNR} := \frac{P}{σ^2}$, and $K$ and $T$ are the number of arms and time horizon, respectively. Furthermore, we propose a multi-phase bandit algorithm, $\mathtt{UE\text{-}UCB++}$, which matches this lower bound to a minor additive factor. $\mathtt{UE\text{-}UCB++}$ performs uniform exploration in its initial phases and then utilizes the {\em upper confidence bound }(UCB) bandit algorithm in its final phase. An interesting feature of $\mathtt{UE\text{-}UCB++}$ is that the coarser estimates of the mean rewards formed during a uniform exploration phase help to refine the encoding protocol in the next phase, leading to more accurate mean estimates of the rewards in the subsequent phase. This positive reinforcement cycle is critical to reducing the number of uniform exploration rounds and closely matching our lower bound.
Nonparametric Density Estimation under Distribution Drift
Venue: Conference ICML 2023
Year: 2023

We study nonparametric density estimation in non-stationary drift settings. Given a sequence of independent samples taken from a distribution that gradually changes in time, the goal is to compute the best estimate for the current distribution. We prove tight minimax risk bounds for both discrete and continuous smooth densities, where the minimum is over all possible estimates and the maximum is over all possible distributions that satisfy the drift constraints. Our technique handles a broad class of drift models, and generalizes previous results on agnostic learning under drift.
PAC-Bayesian Generalization Bounds for Adversarial Generative Models
Venue: Conference ICML 2023
Year: 2023

We extend PAC-Bayesian theory to generative models and develop generalization bounds for models based on the Wasserstein distance and the total variation distance. Our first result on the Wasserstein distance assumes the instance space is bounded, while our second result takes advantage of dimensionality reduction. Our results naturally apply to Wasserstein GANs and Energy-Based GANs, and our bounds provide new training objectives for these two. Although our work is mainly theoretical, we perform numerical experiments showing non-vacuous generalization bounds for Wasserstein GANs on synthetic datasets.
Nonlinear Advantage: Trained Networks Might Not Be As Complex as You Think
Venue: Conference ICML 2023
Year: 2023

We perform an empirical study of the behaviour of deep networks when fully linearizing some of its feature channels through a sparsity prior on the overall number of nonlinear units in the network. In experiments on image classification and machine translation tasks, we investigate how much we can simplify the network function towards linearity before performance collapses. First, we observe a significant performance gap when reducing nonlinearity in the network function early on as opposed to late in training, in-line with recent observations on the time-evolution of the data-dependent NTK. Second, we find that after training, we are able to linearize a significant number of nonlinear units while maintaining a high performance, indicating that much of a network's expressivity remains unused but helps gradient descent in early stages of training. To characterize the depth of the resulting partially linearized network, we introduce a measure called average path length, representing the average number of active nonlinearities encountered along a path in the network graph. Under sparsity pressure, we find that the remaining nonlinear units organize into distinct structures, forming core-networks of near constant effective depth and width, which in turn depend on task difficulty.