NeurIPS 2024 Papers

Per-example gradient norms are a vital ingredient for estimating gradient noise scale (GNS) with minimal variance. Observing the tensor contractions required to compute them, we propose a method with minimal FLOPs in 3D or greater tensor regimes by simultaneously computing the norms while computing the parameter gradients. Using this method we are able to observe the GNS of different layers at higher accuracy than previously possible. We find that the total GNS of contemporary transformer models is predicted well by the GNS of only the normalization layers. As a result, focusing only on the normalization layer, we develop a custom kernel to compute the per-example gradient norms while performing the LayerNorm backward pass with zero throughput overhead. Tracking GNS on only those layers, we are able to guide a practical batch size schedule that reduces training time by 18% on a Chinchilla-optimal language model.

The rapid advancement of single-cell ATAC sequencing (scATAC-seq) technologies holds great promise for investigating the heterogeneity of epigenetic landscapes at the cellular level. The amplification process in scATAC-seq experiments often introduces noise due to dropout events, which results in extreme sparsity that hinders accurate analysis. Consequently, there is a significant demand for the generation of high-quality scATAC-seq data in silico. Furthermore, current methodologies are typically task-specific, lacking a versatile framework capable of handling multiple tasks within a single model. In this work, we propose ATAC-Diff, a versatile framework, which is based on a diffusion model conditioned on the latent auxiliary variables to adapt for various tasks. ATAC-Diff is the first diffusion model for the scATAC-seq data generation and analysis, composed of auxiliary modules encoding the latent high-level variables to enable the model to learn the semantic information to sample high-quality data. Gaussian Mixture Model (GMM) as the latent prior and auxiliary decoder, the yield variables reserve the refined genomic information beneficial for downstream analyses. Another innovation is the incorporation of mutual information between observed and hidden variables as a regularization term to prevent the model from decoupling from latent variables. Through extensive experiments, we demonstrate that ATAC-Diff achieves high performance in both generation and analysis tasks, outperforming state-of-the-art models.

Recent advancements in 3D perception have led to a proliferation of network architectures, particularly those involving multi-modal fusion algorithms. While these fusion algorithms improve accuracy, their complexity often impedes real-time performance. This paper introduces VeXKD, an effective and Versatile framework that integrates Cross-Modal Fusion with Knowledge Distillation. VeXKD applies knowledge distillation exclusively to the Bird's Eye View (BEV) feature maps, enabling the transfer of cross-modal insights to single-modal students without additional inference time overhead. It avoids volatile components that can vary across various 3D perception tasks and student modalities, thus improving versatility. The framework adopts a modality-general cross-modal fusion module to bridge the modality gap between the multi-modal teachers and single-modal students. Furthermore, leveraging byproducts generated during fusion, our BEV query guided mask generation network identifies crucial spatial locations across different BEV feature maps in a data-driven manner, significantly enhancing the effectiveness of knowledge distillation. Extensive experiments on the nuScenes dataset demonstrate notable improvements, with up to 6.9\%/4.2\% increase in mAP and NDS for 3D detection tasks and up to 4.3\% rise in mIoU for BEV map segmentation tasks, narrowing the performance gap with multi-modal models.

The spiking camera is an emerging neuromorphic vision sensor that records high-speed motion scenes by asynchronously firing continuous binary spike streams. Prevailing image reconstruction methods, generating intermediate frames from these spike streams, often rely on complex step-by-step network architectures that overlook the intrinsic collaboration of spatio-temporal complementary information. In this paper, we propose an efficient spatio-temporal interactive reconstruction network to jointly perform inter-frame feature alignment and intra-frame feature filtering in a coarse-to-fine manner. Specifically, it starts by extracting hierarchical features from a concise hybrid spike representation, then refines the motion fields and target frames scale-by-scale, ultimately obtaining a full-resolution output. Meanwhile, we introduce a symmetric interactive attention block and a multi-motion field estimation block to further enhance the interaction capability of the overall network. Experiments on synthetic and real-captured data show that our approach exhibits excellent performance while maintaining low model complexity.

With advances in the quality of text-to-image (T2I) models has come interest in benchmarking their prompt faithfulness---the semantic coherence of generated images to the prompts they were conditioned on. A variety of T2I faithfulness metrics have been proposed, leveraging advances in cross-modal embeddings and vision-language models (VLMs). However, these metrics are not rigorously compared and benchmarked, instead presented with correlation to human Likert scores over a set of easy-to-discriminate images against seemingly weak baselines. We introduce T2IScoreScore, a curated set of semantic error graphs containing a prompt and a set of increasingly erroneous images. These allow us to rigorously judge whether a given prompt faithfulness metric can correctly order images with respect to their objective error count and significantly discriminate between different error nodes, using meta-metric scores derived from established statistical tests. Surprisingly, we find that the state-of-the-art VLM-based metrics (e.g., TIFA, DSG, LLMScore, VIEScore) we tested fail to significantly outperform simple (and supposedly worse) feature-based metrics like CLIPScore, particularly on a hard subset of naturally-occurring T2I model errors. TS2 will enable the development of better T2I prompt faithfulness metrics through more rigorous comparison of their conformity to expected orderings and separations under objective criteria.

In machine learning (ML), a widespread claim is that the area under the precision-recall curve (AUPRC) is a superior metric for model comparison to the area under the receiver operating characteristic (AUROC) for tasks with class imbalance. This paper refutes this notion on two fronts. First, we theoretically characterize the behavior of AUROC and AUPRC in the presence of model mistakes, establishing clearly that AUPRC is not generally superior in cases of class imbalance. We further show that AUPRC can be a harmful metric as it can unduly favor model improvements in subpopulations with more frequent positive labels, heightening algorithmic disparities. Next, we empirically support our theory using experiments on both semi-synthetic and real-world fairness datasets. Prompted by these insights, we conduct a review of over 1.5 million scientific papers to understand the origin of this invalid claim, finding that it is often made without citation, misattributed to papers that do not argue this point, and aggressively over-generalized from source arguments. Our findings represent a dual contribution: a significant technical advancement in understanding the relationship between AUROC and AUPRC and a stark warning about unchecked assumptions in the ML community.

We consider the challenging problem of estimating causal effects from purely observational data in the bi-directional Mendelian randomization (MR), where some invalid instruments, as well as unmeasured confounding, usually exist. To address this problem, most existing methods attempt to find proper valid instrumental variables (IVs) for the target causal effect by expert knowledge or by assuming that the causal model is a one-directional MR model. As such, in this paper, we first theoretically investigate the identification of the bi-directional MR from observational data. In particular, we provide necessary and sufficient conditions under which valid IV sets are correctly identified such that the bi-directional MR model is identifiable, including the causal directions of a pair of phenotypes (i.e., the treatment and outcome). Moreover, based on the identification theory, we develop a cluster fusion-like method to discover valid IV sets and estimate the causal effects of interest. We theoretically demonstrate the correctness of the proposed algorithm. Experimental results show the effectiveness of our method for estimating causal effects in both one-directional and bi-directional MR models.

Large language models (LLMs) typically utilize the top-k contexts from a retriever in retrieval-augmented generation (RAG). In this work, we propose a novel method called RankRAG, which instruction-tunes a single LLM for both context ranking and answer generation in RAG. In particular, the instruction-tuned LLMs work surprisingly well by adding a small fraction of ranking data into the training blend, and outperform existing expert ranking models, including the same LLM exclusively fine-tuned on a large amount of ranking data. For generation, we compare our model with many strong baselines, including ChatQA-1.5, an open-sourced model with the state-of-the-art performance on RAG benchmarks. Specifically, our Llama3-RankRAG-8B and Llama3-RankRAG-70B significantly outperform Llama3-ChatQA-1.5-8B and Llama3-ChatQA-1.5-70B, respectively, on nine general knowledge-intensive benchmarks for RAG. In addition, it also performs comparably to GPT-4 on five RAG benchmarks in the biomedical domain without instruction fine-tuning on biomedical data, demonstrating its superb capability for generalization to new domains.

In this paper, we obtain the Berry–Esseen bound for multivariate normal approximation for the Polyak-Ruppert averaged iterates of the linear stochastic approximation (LSA) algorithm with decreasing step size. Moreover, we prove the non-asymptotic validity of the confidence intervals for parameter estimation with LSA based on multiplier bootstrap. This procedure updates the LSA estimate together with a set of randomly perturbed LSA estimates upon the arrival of subsequent observations. We illustrate our findings in the setting of temporal difference learning with linear function approximation.

Large Language Models (LLMs) have shown remarkable performance in various natural language tasks, but they often struggle with planning problems that require structured reasoning. To address this limitation, the conversion of planning problems into the Planning Domain Definition Language (PDDL) has been proposed as a potential solution, enabling the use of automated planners. However, generating accurate PDDL files typically demands human inputs or correction, which can be time-consuming and costly. In this paper, we propose a novel approach that leverages LLMs and environment feedback to automatically generate PDDL domain and problem description files without the need for human intervention. Our method introduces an iterative refinement process that generates multiple problem PDDL candidates and progressively refines the domain PDDL based on feedback obtained from interacting with the environment. To guide the refinement process, we develop an Exploration Walk (EW) metric, which provides rich feedback signals for LLMs to update the PDDL file. We evaluate our approach on $10$ PDDL environments. We achieve an average task solve rate of 66\% compared to a 29\% solve rate by GPT-4's intrinsic planning with chain-of-thought prompting. Our work enables the automated modeling of planning environments using LLMs and environment feedback, eliminating the need for human intervention in the PDDL translation process and paving the way for more reliable LLM agents in challenging problems. Our code is available at https://github.com/BorealisAI/llm-pddl-planning

How to decode human vision through neural signals has attracted a long-standing interest in neuroscience and machine learning. Modern contrastive learning and generative models improved the performance of visual decoding and reconstruction based on functional Magnetic Resonance Imaging (fMRI). However, the high cost and low temporal resolution of fMRI limit their applications in brain-computer interfaces (BCIs), prompting a high need for visual decoding based on electroencephalography (EEG). In this study, we present an end-to-end EEG-based visual reconstruction zero-shot framework, consisting of a tailored brain encoder, called the Adaptive Thinking Mapper (ATM), which projects neural signals from different sources into the shared subspace as the clip embedding, and a two-stage multi-pipe EEG-to-image generation strategy. In stage one, EEG is embedded to align the high-level clip embedding, and then the prior diffusion model refines EEG embedding into image priors. A blurry image also decoded from EEG for maintaining the low-level feature. In stage two, we input both the high-level clip embedding, the blurry image and caption from EEG latent to a pre-trained diffusion model. Furthermore, we analyzed the impacts of different time windows and brain regions on decoding and reconstruction. The versatility of our framework is demonstrated in the magnetoencephalogram (MEG) data modality. The experimental results indicate that our EEG-based visual zero-shot framework achieves SOTA performance in classification, retrieval and reconstruction, highlighting the portability, low cost, and high temporal resolution of EEG, enabling a wide range of BCI applications. Our code is available at https://github.com/ncclab-sustech/EEG_Image_decode.

We study stochastic approximation algorithms with Markovian noise and constant step-size $\alpha$. We develop a method based on infinitesimal generator comparisons to study the bias of the algorithm, which is the expected difference between $\theta_n$ ---the value at iteration $n$--- and $\theta^*$ ---the unique equilibrium of the corresponding ODE. We show that, under some smoothness conditions, this bias is of order $O(\alpha)$. Furthermore, we show that the time-averaged bias is equal to $\alpha V + O(\alpha^2)$, where $V$ is a constant characterized by a Lyapunov equation, showing that $E[\bar{\theta}_n] \approx \theta^*+V\alpha + O(\alpha^2)$, where $\bar{\theta}_n$ is the Polyak-Ruppert average. We also show that $\bar{\theta}_n$ converges with high probability around $\theta^*+\alpha V$. We illustrate how to combine this with Richardson-Romberg extrapolation to derive an iterative scheme with a bias of order $O(\alpha^2)$.

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.

Global convolutions have shown increasing promise as powerful general-purpose sequence models. However, training long convolutions is challenging, and kernel parameterizations must be able to learn long-range dependencies without overfitting. This work introduces reparameterized multi-resolution convolutions ($\texttt{MRConv}$), a novel approach to parameterizing global convolutional kernels for long-sequence modeling. By leveraging multi-resolution convolutions, incorporating structural reparameterization and introducing learnable kernel decay, $\texttt{MRConv}$ learns expressive long-range kernels that perform well across various data modalities. Our experiments demonstrate state-of-the-art performance on the Long Range Arena, Sequential CIFAR, and Speech Commands tasks among convolution models and linear-time transformers. Moreover, we report improved performance on ImageNet classification by replacing 2D convolutions with 1D $\texttt{MRConv}$ layers.

Neural network sparsification is a promising avenue to save computational time and memory costs, especially in an age where many successful AI models are becoming too large to naively deploy on consumer hardware. While much work has focused on different weight pruning criteria, the overall sparsifiability of the network, i.e., its capacity to be pruned without quality loss, has often been overlooked. We present Sparsifiability via the Marginal likelihood (SpaM), a sparsification framework that highlights the effectiveness of using the Bayesian marginal likelihood in conjunction with sparsity-inducing priors for making neural networks more sparsifiable. Our approach implements an automatic Occam's razor that selects the most sparsifiable model that still explains the data well, both for structured and unstructured sparsification. In addition, we demonstrate that the pre-computed posterior precision from the Laplace approximation can be re-used to define a cheap pruning criterion, which outperforms many existing (more expensive) approaches. We demonstrate the effectiveness of our framework, especially at high sparsity levels, across a range of different neural network architectures and datasets.

Language models (LMs) are bound to their tokenizer, which maps raw text to a sequence of vocabulary items (tokens). This restricts their flexibility: for example, LMs trained primarily on English may still perform well in other natural and programming languages, but have vastly decreased efficiency due to their English-centric tokenizer. To mitigate this, we should be able to swap the original LM tokenizer with an arbitrary one, on the fly, without degrading performance. Hence, in this work we define a new problem: Zero-Shot Tokenizer Transfer (ZeTT). The challenge at the core of ZeTT is finding embeddings for the tokens in the vocabulary of the new tokenizer. Since prior heuristics for initializing embeddings often perform at chance level in a ZeTT setting, we propose a new solution: we train a hypernetwork taking a tokenizer as input and predicting the corresponding embeddings. We empirically demonstrate that the hypernetwork generalizes to new tokenizers both with encoder (e.g., XLM-R) and decoder LLMs (e.g., Mistral-7B). Our method comes close to the original models' performance in cross-lingual and coding tasks while markedly reducing the length of the tokenized sequence. We also find that the remaining gap can be quickly closed by continued training on less than 1B tokens. Finally, we show that a ZeTT hypernetwork trained for a base (L)LM can also be applied to fine-tuned variants without extra training. Overall, our results make substantial strides toward detaching LMs from their tokenizer.

Watermarking generative content serves as a vital tool for authentication, ownership protection, and mitigation of potential misuse. Existing watermarking methods face the challenge of balancing robustness and concealment. They empirically inject a watermark that is both invisible and robust and passively achieve concealment by limiting the strength of the watermark, thus reducing the robustness. In this paper, we propose to explicitly introduce a watermark hiding process to actively achieve concealment, thus allowing the embedding of stronger watermarks. To be specific, we implant a robust watermark in an intermediate diffusion state and then guide the model to hide the watermark in the final generated image. We employ an adversarial optimization algorithm to produce the optimal hiding prompt guiding signal for each watermark. The prompt embedding is optimized to minimize artifacts in the generated image, while the watermark is optimized to achieve maximum strength. The watermark can be verified by reversing the generation process. Experiments on various diffusion models demonstrate the watermark remains verifiable even under significant image tampering and shows superior invisibility compared to other state-of-the-art robust watermarking methods.

We study the problem of learning a single neuron with respect to the $L_2^2$-loss in the presence of adversarial distribution shifts, where the labels can be arbitrary, and the goal is to find a "best-fit" function. More precisely, given training samples from a reference distribution $p_0$, the goal is to approximate the vector $\mathbf{w}^*$ which minimizes the squared loss with respect to the worst-case distribution that is close in $\chi^2$-divergence to $p_{0}$. We design a computationally efficient algorithm that recovers a vector $ \hat{\mathbf{w}}$ satisfying $\mathbb{E}\_{p^*} (\sigma(\hat{\mathbf{w}} \cdot \mathbf{x}) - y)^2 \leq C \hspace{0.2em} \mathbb{E}\_{p^*} (\sigma(\mathbf{w}^* \cdot \mathbf{x}) - y)^2 + \epsilon$, where $C>1$ is a dimension-independent constant and $(\mathbf{w}^*, p^*)$ is the witness attaining the min-max risk $\min_{\mathbf{w}:\|\mathbf{w}\| \leq W} \max\_{p} \mathbb{E}\_{(\mathbf{x}, y) \sim p} (\sigma(\mathbf{w} \cdot \mathbf{x}) - y)^2 - \nu \chi^2(p, p_0)$. Our algorithm follows the primal-dual framework and is designed by directly bounding the risk with respect to the original, nonconvex $L_2^2$ loss. From an optimization standpoint, our work opens new avenues for the design of primal-dual algorithms under structured nonconvexity.

Integer linear programs (ILPs) are commonly employed to model diverse practical problems such as scheduling and planning. Recently, machine learning techniques have been utilized to solve ILPs. A straightforward idea is to train a model via supervised learning, with an ILP as the input and an optimal solution as the label. An ILP is symmetric if its variables can be permuted without changing the problem structure, resulting in numerous equivalent and optimal solutions. Randomly selecting an optimal solution as the label can introduce variability in the training data, which may hinder the model from learning stable patterns. In this work, we incorporate the intrinsic symmetry of ILPs and propose a novel training framework called SymILO. Specifically, we modify the learning task by introducing solution permutation along with neural network weights as learnable parameters and then design an alternating algorithm to jointly optimize the loss function. We conduct extensive experiments on ILPs involving different symmetries and the computational results demonstrate that our symmetry-aware approach significantly outperforms three existing methods----achieving $50.3\\%$, $66.5\\%$, and $45.4\\%$ average improvements, respectively.