NeurIPS 2024 论文列表

Embedders play a central role in machine learning, projecting any object into numerical representations that can, in turn, be leveraged to perform various downstream tasks. The evaluation of embedding models typically depends on domain-specific empirical approaches utilizing downstream tasks, primarily because of the lack of a standardized framework for comparison. However, acquiring adequately large and representative datasets for conducting these assessments is not always viable and can prove to be prohibitively expensive and time-consuming. In this paper, we present a unified approach to evaluate embedders. First, we establish theoretical foundations for comparing embedding models, drawing upon the concepts of sufficiency and informativeness. We then leverage these concepts to devise a tractable comparison criterion (information sufficiency), leading to a task-agnostic and self-supervised ranking procedure. We demonstrate experimentally that our approach aligns closely with the capability of embedding models to facilitate various downstream tasks in both natural language processing and molecular biology. This effectively offers practitioners a valuable tool for prioritizing model trials.

Recent work has explored how individual components of the CLIP-ViT model contribute to the final representation by leveraging the shared image-text representation space of CLIP. These components, such as attention heads and MLPs, have been shown to capture distinct image features like shape, color or texture. However, understanding the role of these components in arbitrary vision transformers (ViTs) is challenging. To this end, we introduce a general framework which can identify the roles of various components in ViTs beyond CLIP. Specifically, we (a) automate the decomposition of the final representation into contributions from different model components, and (b) linearly map these contributions to CLIP space to interpret them via text. Additionally, we introduce a novel scoring function to rank components by their importance with respect to specific features. Applying our framework to various ViT variants (e.g. DeiT, DINO, DINOv2, Swin, MaxViT), we gain insights into the roles of different components concerning particular image features. These insights facilitate applications such as image retrieval using text descriptions or reference images, visualizing token importance heatmaps, and mitigating spurious correlations. We release our [code](https://github.com/SriramB-98/vit-decompose) to reproduce the experiments in the paper.

The deep equilibrium model (DEQ) generalizes the conventional feedforward neural network by fixing the same weights for each layer block and extending the number of layers to infinity. This novel model directly finds the fixed points of such a forward process as features for prediction. Despite empirical evidence showcasing its efficacy compared to feedforward neural networks, a theoretical understanding for its separation and bias is still limited. In this paper, we take a step by proposing some separations and studying the bias of DEQ in its expressive power and learning dynamics. The results include: (1) A general separation is proposed, showing the existence of a width-$m$ DEQ that any fully connected neural networks (FNNs) with depth $O(m^{\alpha})$ for $\alpha \in (0,1)$ cannot approximate unless its width is sub-exponential in $m$; (2) DEQ with polynomially bounded size and magnitude can efficiently approximate certain steep functions (which has very large derivatives) in $L^{\infty}$ norm, whereas FNN with bounded depth and exponentially bounded width cannot unless its weights magnitudes are exponentially large; (3) The implicit regularization caused by gradient flow from a diagonal linear DEQ is characterized, with specific examples showing the benefits brought by such regularization. From the overall study, a high-level conjecture from our analysis and empirical validations is that DEQ has potential advantages in learning certain high-frequency components.

In many Deep Reinforcement Learning (RL) problems, decisions in a trained policy vary in significance for the expected safety and performance of the policy. Since RL policies are very complex, testing efforts should concentrate on states in which the agent's decisions have the highest impact on the expected outcome. In this paper, we propose a novel model-based method to rigorously compute a ranking of state importance across the entire state space. We then focus our testing efforts on the highest-ranked states. In this paper, we focus on testing for safety. However, the proposed methods can be easily adapted to test for performance. In each iteration, our testing framework computes optimistic and pessimistic safety estimates. These estimates provide lower and upper bounds on the expected outcomes of the policy execution across all modeled states in the state space. Our approach divides the state space into safe and unsafe regions upon convergence, providing clear insights into the policy's weaknesses. Two important properties characterize our approach. (1) Optimal Test-Case Selection: At any time in the testing process, our approach evaluates the policy in the states that are most critical for safety. (2) Guaranteed Safety: Our approach can provide formal verification guarantees over the entire state space by sampling only a fraction of the policy. Any safety properties assured by the pessimistic estimate are formally proven to hold for the policy. We provide a detailed evaluation of our framework on several examples, showing that our method discovers unsafe policy behavior with low testing effort.

We consider offline reinforcement learning (RL) in $H$-horizon Markov decision processes (MDPs) under the linear $q^\pi$-realizability assumption, where the action-value function of every policy is linear with respect to a given $d$-dimensional feature function. The hope in this setting is that learning a good policy will be possible without requiring a sample size that scales with the number of states in the MDP. Foster et al. [2021] have shown this to be impossible even under $\text{\textit{concentrability}}$, a data coverage assumption where a coefficient $C_\text{conc}$ bounds the extent to which the state-action distribution of any policy can veer off the data distribution. However, the data in this previous work was in the form of a sequence of individual transitions. This leaves open the question of whether the negative result mentioned could be overcome if the data was composed of sequences of full trajectories. In this work we answer this question positively by proving that with trajectory data, a dataset of size $\text{poly}(d,H,C_\text{conc})/\epsilon^2$ is sufficient for deriving an $\epsilon$-optimal policy, regardless of the size of the state space. The main tool that makes this result possible is due to Weisz et al. [2023], who demonstrate that linear MDPs can be used to approximate linearly $q^\pi$-realizable MDPs. The connection to trajectory data is that the linear MDP approximation relies on "skipping" over certain states. The associated estimation problems are thus easy when working with trajectory data, while they remain nontrivial when working with individual transitions. The question of computational efficiency under our assumptions remains open.

We introduce DiffAug, a simple and efficient diffusion-based augmentation technique to train image classifiers for the crucial yet challenging goal of improved classifier robustness. Applying DiffAug to a given example consists of one forward-diffusion step followed by one reverse-diffusion step. Using both ResNet-50 and Vision Transformer architectures, we comprehensively evaluate classifiers trained with DiffAug and demonstrate the surprising effectiveness of single-step reverse diffusion in improving robustness to covariate shifts, certified adversarial accuracy and out of distribution detection. When we combine DiffAug with other augmentations such as AugMix and DeepAugment we demonstrate further improved robustness. Finally, building on this approach, we also improve classifier-guided diffusion wherein we observe improvements in: (i) classifier-generalization, (ii) gradient quality (i.e., improved perceptual alignment) and (iii) image generation performance. We thus introduce a computationally efficient technique for training with improved robustness that does not require any additional data, and effectively complements existing augmentation approaches.

We study a dynamic pricing problem for third-party platform service fees under strategic, far-sighted customers. In each time period, the platform sets a service fee based on historical data, observes the resulting transaction quantities, and collects revenue. The platform also monitors equilibrium prices influenced by both demand and supply. The objective is to maximize total revenue over a time horizon $T$. Our problem incorporates three practical challenges: (a) initially, the platform lacks knowledge of the demand side beforehand, necessitating a balance between exploring (learning the demand curve) and exploiting (maximizing revenue) simultaneously; (b) since only equilibrium prices and quantities are observable, traditional Ordinary Least Squares (OLS) estimators would be biased and inconsistent; (c) buyers are rational and strategic, seeking to maximize their consumer surplus and potentially misrepresenting their preferences. To address these challenges, we propose novel algorithmic solutions. Our approach involves: (i) a carefully designed active randomness injection to balance exploration and exploitation effectively; (ii) using non-i.i.d. actions as instrumental variables (IV) to consistently estimate demand; (iii) a low-switching cost design that promotes nearly truthful buyer behavior. We show an expected regret bound of $\tilde{\mathcal{O}} (\sqrt{T}\wedge\sigma_S^{-2})$ and demonstrate its optimality, up to logarithmic factors, with respect to both the time horizon $T$ and the randomness in supply $\sigma_S$. Despite its simplicity, our model offers valuable insights into the use of actions as estimation instruments, the benefits of low-switching pricing policies in mitigating strategic buyer behavior, and the role of supply randomness in facilitating exploration which leads to a phase transition of policy performance.

B-cos Networks have been shown to be effective for obtaining highly human interpretable explanations of model decisions by architecturally enforcing stronger alignment between inputs and weight. B-cos variants of convolutional networks (CNNs) and vision transformers (ViTs), which primarily replace linear layers with B-cos transformations, perform competitively to their respective standard variants while also yielding explanations that are faithful by design. However, it has so far been necessary to train these models from scratch, which is increasingly infeasible in the era of large, pre-trained foundation models. In this work, inspired by the architectural similarities in standard DNNs and B-cos networks, we propose ‘B-cosification’, a novel approach to transform existing pre-trained models to become inherently interpretable. We perform a thorough study of design choices to perform this conversion, both for convolutional neural networks and vision transformers. We find that B-cosification can yield models that are on par with B-cos models trained from scratch in terms of interpretability, while often outperforming them in terms of classification performance at a fraction of the training cost. Subsequently, we apply B-cosification to a pretrained CLIP model, and show that, even with limited data and compute cost, we obtain a B-cosified version that is highly interpretable and competitive on zero shot performance across a variety of datasets. We release our code and pre-trained model weights at https://github.com/shrebox/B-cosification.

While deep networks have achieved broad success in analyzing natural images, when applied to medical scans, they often fail in unexcepted situations. We investigate this challenge and focus on model sensitivity to domain shifts, such as data sampled from different hospitals or data confounded by demographic variables such as sex, race, etc, in the context of chest X-rays and skin lesion images. A key finding we show empirically is that existing visual backbones lack an appropriate prior from the architecture for reliable generalization in these settings. Taking inspiration from medical training, we propose giving deep networks a prior grounded in explicit medical knowledge communicated in natural language. To this end, we introduce Knowledge-enhanced Bottlenecks (KnoBo), a class of concept bottleneck models that incorporates knowledge priors that constrain it to reason with clinically relevant factors found in medical textbooks or PubMed. KnoBo uses retrieval-augmented language models to design an appropriate concept space paired with an automatic training procedure for recognizing the concept. We evaluate different resources of knowledge and recognition architectures on a broad range of domain shifts across 20 datasets. In our comprehensive evaluation with two imaging modalities, KnoBo outperforms fine-tuned models on confounded datasets by 32.4% on average. Finally, evaluations reveal that PubMed is a promising resource for making medical models less sensitive to domain shift, outperforming other resources on both diversity of information and final prediction performance.

Graph Neural Networks (GNNs) have emerged as the predominant approach for learning over graph-structured data. However, most GNNs operate as black-box models and require post-hoc explanations, which may not suffice in high-stakes scenarios where transparency is crucial. In this paper, we present a GNN that is interpretable by design. Our model, Graph Neural Additive Network (GNAN), is a novel extension of the interpretable class of Generalized Additive Models, and can be visualized and fully understood by humans. GNAN is designed to be fully interpretable, offering both global and local explanations at the feature and graph levels through direct visualization of the model. These visualizations describe exactly how the model uses the relationships between the target variable, the features, and the graph. We demonstrate the intelligibility of GNANs in a series of examples on different tasks and datasets. In addition, we show that the accuracy of GNAN is on par with black-box GNNs, making it suitable for critical applications where transparency is essential, alongside high accuracy.

Large language models (LLMs) are known for their exceptional performance in natural language processing, making them highly effective in many human life-related tasks. The attention mechanism in the Transformer architecture is a critical component of LLMs, as it allows the model to selectively focus on specific input parts. The softmax unit, which is a key part of the attention mechanism, normalizes the attention scores. Hence, the performance of LLMs in various NLP tasks depends significantly on the crucial role played by the attention mechanism with the softmax unit. In-context learning is one of the celebrated abilities of recent LLMs. Without further parameter updates, Transformers can learn to predict based on few in-context examples. However, the reason why Transformers becomes in-context learners is not well understood. Recently, in-context learning has been studied from a mathematical perspective with simplified linear self-attention without softmax unit. Based on a linear regression formulation $\min_x\| Ax - b \|_2$, existing works show linear Transformers' capability of learning linear functions in context. The capability of Transformers with softmax unit approaching full Transformers, however, remains unexplored. In this work, we study the in-context learning based on a softmax regression formulation $\min_{x} \| \langle \exp(Ax), {\bf 1}_n \rangle^{-1} \exp(Ax) - b \|_2$. We show the upper bounds of the data transformations induced by a single self-attention layer with softmax unit and by gradient-descent on a $\ell_2$ regression loss for softmax prediction function. Our theoretical results imply that when training self-attention-only Transformers for fundamental regression tasks, the models learned by gradient-descent and Transformers show great similarity.

What latent features are encoded in language model (LM) representations? Recent work on training sparse autoencoders (SAEs) to disentangle interpretable features in LM representations has shown significant promise. However, evaluating the quality of these SAEs is difficult because we lack a ground-truth collection of interpretable features which we expect good SAEs to identify. We thus propose to measure progress in interpretable dictionary learning by working in the setting of LMs trained on Chess and Othello transcripts. These settings carry natural collections of interpretable features—for example, “there is a knight on F3”—which we leverage into metrics for SAE quality. To guide progress in interpretable dictionary learning, we introduce a new SAE training technique, $p$-annealing, which demonstrates improved performance on our metric.

In this paper, we study the statistical and geometrical properties of the Kullback-Leibler divergence with kernel covariance operators (KKL) introduced by [Bach, 2022, Information Theory with Kernel Methods]. Unlike the classical Kullback-Leibler (KL) divergence that involves density ratios, the KKL compares probability distributions through covariance operators (embeddings) in a reproducible kernel Hilbert space (RKHS), and compute the Kullback-Leibler quantum divergence. This novel divergence hence shares parallel but different aspects with both the standard Kullback-Leibler between probability distributions and kernel embeddings metrics such as the maximum mean discrepancy. A limitation faced with the original KKL divergence is its inability to be defined for distributions with disjoint supports. To solve this problem, we propose in this paper a regularised variant that guarantees that divergence is well defined for all distributions. We derive bounds that quantify the deviation of the regularised KKL to the original one, as well as concentration bounds. In addition, we provide a closed-form expression for the regularised KKL, specifically applicable when the distributions consist of finite sets of points, which makes it implementable. Furthermore, we derive a Wasserstein gradient descent scheme of the KKL divergence in the case of discrete distributions, and study empirically its properties to transport a set of points to a target distribution.

Deep learning algorithms have recently gained significant attention due to their impressive performance. However, their high complexity and un-interpretable mode of operation hinders their confident deployment in real-world safety-critical tasks. This work targets ante hoc interpretability, and specifically Concept Bottleneck Models (CBMs). Our goal is to design a framework that admits a highly interpretable decision making process with respect to human understandable concepts, on two levels of granularity. To this end, we propose a novel two-level concept discovery formulation leveraging: (i) recent advances in vision-language models, and (ii) an innovative formulation for coarse-to-fine concept selection via data-driven and sparsity inducing Bayesian arguments. Within this framework, concept information does not solely rely on the similarity between the whole image and general unstructured concepts; instead, we introduce the notion of concept hierarchy to uncover and exploit more granular concept information residing in patch-specific regions of the image scene. As we experimentally show, the proposed construction not only outperforms recent CBM approaches, but also yields a principled framework towards interpetability.

Survival analysis is an important research topic with applications in healthcare, business, and manufacturing. One essential tool in this area is the Cox proportional hazards (CPH) model, which is widely used for its interpretability, flexibility, and predictive performance. However, for modern data science challenges such as high dimensionality (both $n$ and $p$) and high feature correlations, current algorithms to train the CPH model have drawbacks, preventing us from using the CPH model at its full potential. The root cause is that the current algorithms, based on the Newton method, have trouble converging due to vanishing second order derivatives when outside the local region of the minimizer. To circumvent this problem, we propose new optimization methods by constructing and minimizing surrogate functions that exploit hidden mathematical structures of the CPH model. Our new methods are easy to implement and ensure monotonic loss decrease and global convergence. Empirically, we verify the computational efficiency of our methods. As a direct application, we show how our optimization methods can be used to solve the cardinality-constrained CPH problem, producing very sparse high-quality models that were not previously practical to construct. We list several extensions that our breakthrough enables, including optimization opportunities, theoretical questions on CPH's mathematical structure, as well as other CPH-related applications.

Diffusion models learn to denoise data and the trained denoiser is then used to generate new samples from the data distribution. In this paper, we revisit the diffusion sampling process and identify a fundamental cause of sample quality degradation: the denoiser is poorly estimated in regions that are far Outside Of the training Distribution (OOD), and the sampling process inevitably evaluates in these OOD regions. This can become problematic for all sampling methods, especially when we move to parallel sampling which requires us to initialize and update the entire sample trajectory of dynamics in parallel, leading to many OOD evaluations. To address this problem, we introduce a new self-supervised training objective that differentiates the levels of noise added to a sample, leading to improved OOD denoising performance. The approach is based on our observation that diffusion models implicitly define a log-likelihood ratio that distinguishes distributions with different amounts of noise, and this expression depends on denoiser performance outside the standard training distribution. We show by diverse experiments that the proposed contrastive diffusion training is effective for both sequential and parallel settings, and it improves the performance and speed of parallel samplers significantly. Code for our paper can be found at https://github.com/yunshuwu/ContrastiveDiffusionLoss

Mechanistic interpretability methods aim to identify the algorithm a neural network implements, but it is difficult to validate such methods when the true algorithm is unknown. This work presents InterpBench, a collection of semi-synthetic yet realistic transformers with known circuits for evaluating these techniques. We train simple neural networks using a stricter version of Interchange Intervention Training (IIT) which we call Strict IIT (SIIT). Like the original, SIIT trains neural networks by aligning their internal computation with a desired high-level causal model, but it also prevents non-circuit nodes from affecting the model's output. We evaluate SIIT on sparse transformers produced by the Tracr tool and find that SIIT models maintain Tracr's original circuit while being more realistic. SIIT can also train transformers with larger circuits, like Indirect Object Identification (IOI). Finally, we use our benchmark to evaluate existing circuit discovery techniques.

A crucial aspect of understanding the complex nature of Deep Neural Networks (DNNs) is the ability to explain learned concepts within their latent representations. While methods exist to connect neurons to human-understandable textual descriptions, evaluating the quality of these explanations is challenging due to the lack of a unified quantitative approach. We introduce CoSy (Concept Synthesis), a novel, architecture-agnostic framework for evaluating textual explanations of latent neurons. Given textual explanations, our proposed framework uses a generative model conditioned on textual input to create data points representing the explanations. By comparing the neuron's response to these generated data points and control data points, we can estimate the quality of the explanation. We validate our framework through sanity checks and benchmark various neuron description methods for Computer Vision tasks, revealing significant differences in quality.

We study the overfitting behavior of fully connected deep Neural Networks (NNs) with binary weights fitted to perfectly classify a noisy training set. We consider interpolation using both the smallest NN (having the minimal number of weights) and a random interpolating NN. For both learning rules, we prove overfitting is tempered. Our analysis rests on a new bound on the size of a threshold circuit consistent with a partial function. To the best of our knowledge, ours are the first theoretical results on benign or tempered overfitting that: (1) apply to deep NNs, and (2) do not require a very high or very low input dimension.