NeurIPS 2024 Papers

While time series diffusion models have received considerable focus from many recent works, the performance of existing models remains highly unstable. Factors limiting time series diffusion models include insufficient time series datasets and the absence of guidance. To address these limitations, we propose a Retrieval-Augmented Time series Diffusion model (RATD). The framework of RATD consists of two parts: an embedding-based retrieval process and a reference-guided diffusion model. In the first part, RATD retrieves the time series that are most relevant to historical time series from the database as references. The references are utilized to guide the denoising process in the second part. Our approach allows leveraging meaningful samples within the database to aid in sampling, thus maximizing the utilization of datasets. Meanwhile, this reference-guided mechanism also compensates for the deficiencies of existing time series diffusion models in terms of guidance. Experiments and visualizations on multiple datasets demonstrate the effectiveness of our approach, particularly in complicated prediction tasks. Our code is available at https://github.com/stanliu96/RATD

Since the rapid development of Large Language Models (LLMs) has achieved remarkable success, understanding and rectifying their internal complex mechanisms has become an urgent issue. Recent research has attempted to interpret their behaviors through the lens of inner representation. However, developing practical and efficient methods for applying these representations for general and flexible model editing remains challenging. In this work, we explore how to leverage insights from representation engineering to guide the editing of LLMs by deploying a representation discriminator as an editing oracle. We first identify the importance of a robust and reliable discriminator during editing, then propose an \textbf{A}dversarial \textbf{R}epresentation \textbf{E}ngineering (\textbf{ARE}) framework to provide a unified and interpretable approach for conceptual model editing without compromising baseline performance. Experiments on multiple tasks demonstrate the effectiveness of ARE in various model editing scenarios. Our code and data are available at \url{https://github.com/Zhang-Yihao/Adversarial-Representation-Engineering}.

Over half of cancer patients experience long-term pain management challenges. Recently, interest has grown in systems for cancer pain treatment effectiveness assessment (TEA) and medication recommendation (MR) to optimize pharmacological care. These systems aim to improve treatment effectiveness by recommending personalized medication plans based on comprehensive patient information. Despite progress, current systems lack multidisciplinary treatment (MDT) team assessments of treatment and the patient's perception of medication, crucial for effective cancer pain management. Moreover, managing cancer pain medication requires multiple adjustments to the treatment plan based on the patient's evolving condition, a detail often missing in existing datasets. To tackle these issues, we designed the PEACE dataset specifically for cancer pain medication research. It includes detailed pharmacological care records for over 38,000 patients, covering demographics, clinical examination, treatment outcomes, medication plans, and patient self-perceptions. Unlike existing datasets, PEACE records not only long-term and multiple follow-ups both inside and outside hospitals but also includes patients' self-assessments of medication effects and the impact on their lives. We conducted a proof-of-concept study with 13 machine learning algorithms on the PEACE dataset for the TEA (classification task) and MR (regression task). These experiments provide valuable insights into the potential of the PEACE dataset for advancing personalized cancer pain management. The dataset is accessible at: [https://github.com/YTYTYD/PEACE].

The growing safety concerns surrounding large language models raise an urgent need to align them with diverse human preferences to simultaneously enhance their helpfulness and safety. A promising approach is to enforce safety constraints through Reinforcement Learning from Human Feedback (RLHF). For such constrained RLHF, typical Lagrangian-based primal-dual policy optimization methods are computationally expensive and often unstable. This paper presents a perspective of dualization that reduces constrained alignment to an equivalent unconstrained alignment problem. We do so by pre-optimizing a smooth and convex dual function that has a closed form. This shortcut eliminates the need for cumbersome primal-dual policy iterations, greatly reducing the computational burden and improving training stability. Our strategy leads to two practical algorithms in model-based and preference-based settings (MoCAN and PeCAN, respectively). A broad range of experiments demonstrate the effectiveness and merits of our algorithms.

A prominent family of methods for learning data distributions relies on density ratio estimation (DRE), where a model is trained to *classify* between data samples and samples from some reference distribution. DRE-based models can directly output the likelihood for any given input, a highly desired property that is lacking in most generative techniques. Nevertheless, to date, DRE methods have failed in accurately capturing the distributions of complex high-dimensional data, like images, and have thus been drawing reduced research attention in recent years. In this work we present *classification diffusion models* (CDMs), a DRE-based generative method that adopts the formalism of denoising diffusion models (DDMs) while making use of a classifier that predicts the level of noise added to a clean signal. Our method is based on an analytical connection that we derive between the MSE-optimal denoiser for removing white Gaussian noise and the cross-entropy-optimal classifier for predicting the noise level. Our method is the first DRE-based technique that can successfully generate images beyond the MNIST dataset. Furthermore, it can output the likelihood of any input in a single forward pass, achieving state-of-the-art negative log likelihood (NLL) among methods with this property.

Large language models (LLMs) have demonstrated remarkable in-context learning capabilities across diverse applications. In this work, we explore the effectiveness of LLMs for generating realistic synthetic tabular data, identifying key prompt design elements to optimize performance. We introduce EPIC, a novel approach that leverages balanced, grouped data samples and consistent formatting with unique variable mapping to guide LLMs in generating accurate synthetic data across all classes, even for imbalanced datasets. Evaluations on real-world datasets show that EPIC achieves state-of-the-art machine learning classification performance, significantly improving generation efficiency. These findings highlight the effectiveness of EPIC for synthetic tabular data generation, particularly in addressing class imbalance.

The rapid progress in generative models has resulted in impressive leaps in generation quality, blurring the lines between synthetic and real data. Web-scale datasets are now prone to the inevitable contamination by synthetic data, directly impacting the training of future generated models. Already, some theoretical results on self-consuming generative models (a.k.a., iterative retraining) have emerged in the literature, showcasing that either model collapse or stability could be possible depending on the fraction of generated data used at each retraining step. However, in practice, synthetic data is often subject to human feedback and curated by users before being used and uploaded online. For instance, many interfaces of popular text-to-image generative models, such as Stable Diffusion or Midjourney, produce several variations of an image for a given query which can eventually be curated by the users. In this paper, we theoretically study the impact of data curation on iterated retraining of generative models and show that it can be seen as an implicit preference optimization mechanism. However, unlike standard preference optimization, the generative model does not have access to the reward function or negative samples needed for pairwise comparisons. Moreover, our study doesn't require access to the density function, only to samples. We prove that, if the data is curated according to a reward model, then the expected reward of the iterative retraining procedure is maximized. We further provide theoretical results on the stability of the retraining loop when using a positive fraction of real data at each step. Finally, we conduct illustrative experiments on both synthetic datasets and on CIFAR10 showing that such a procedure amplifies biases of the reward model.

Diffusion Transformers (DiT) have attracted significant attention in research. However, they suffer from a slow convergence rate. In this paper, we aim to accelerate DiT training without any architectural modification. We identify the following issues in the training process: firstly, certain training strategies do not consistently perform well across different data. Secondly, the effectiveness of supervision at specific timesteps is limited. In response, we propose the following contributions: (1) We introduce a new perspective for interpreting the failure of the strategies. Specifically, we slightly extend the definition of Signal-to-Noise Ratio (SNR) and suggest observing the Probability Density Function (PDF) of SNR to understand the essence of the data robustness of the strategy. (2) We conduct numerous experiments and report over one hundred experimental results to empirically summarize a unified accelerating strategy from the perspective of PDF. (3) We develop a new supervision method that further accelerates the training process of DiT. Based on them, we propose FasterDiT, an exceedingly simple and practicable design strategy. With few lines of code modifications, it achieves 2.30 FID on ImageNet at 256x256 resolution with 1000 iterations, which is comparable to DiT (2.27 FID) but 7 times faster in training.

While the continuous Entropic Optimal Transport (EOT) field has been actively developing in recent years, it became evident that the classic EOT problem is prone to different issues like the sensitivity to outliers and imbalance of classes in the source and target measures. This fact inspired the development of solvers that deal with the *unbalanced* EOT (UEOT) problem $-$ the generalization of EOT allowing for mitigating the mentioned issues by relaxing the marginal constraints. Surprisingly, it turns out that the existing solvers are either based on heuristic principles or heavy-weighted with complex optimization objectives involving several neural networks. We address this challenge and propose a novel theoretically-justified, lightweight, unbalanced EOT solver. Our advancement consists of developing a novel view on the optimization of the UEOT problem yielding tractable and a non-minimax optimization objective. We show that combined with a light parametrization recently proposed in the field our objective leads to a fast, simple, and effective solver which allows solving the continuous UEOT problem in minutes on CPU. We prove that our solver provides a universal approximation of UEOT solutions and obtain its generalization bounds. We give illustrative examples of the solver's performance.

Unconditional generation -- the problem of modeling data distribution without relying on human-annotated labels -- is a long-standing and fundamental challenge in generative models, creating a potential of learning from large-scale unlabeled data. In the literature, the generation quality of an unconditional method has been much worse than that of its conditional counterpart. This gap can be attributed to the lack of semantic information provided by labels. In this work, we show that one can close this gap by generating semantic representations in the representation space produced by a self-supervised encoder. These representations can be used to condition the image generator. This framework, called Representation-Conditioned Generation (RCG), provides an effective solution to the unconditional generation problem without using labels. Through comprehensive experiments, we observe that RCG significantly improves unconditional generation quality: e.g., it achieves a new state-of-the-art FID of 2.15 on ImageNet 256x256, largely reducing the previous best of 5.91 by a relative 64%. Our unconditional results are situated in the same tier as the leading class-conditional ones. We hope these encouraging observations will attract the community's attention to the fundamental problem of unconditional generation. Code is available at [https://github.com/LTH14/rcg](https://github.com/LTH14/rcg).

Due to its powerful representational capabilities, Transformers have gradually become the mainstream model in the field of machine vision. However, the vast and complex parameters of Transformers impede researchers from gaining a deep understanding of their internal mechanisms, especially error mechanisms. Existing methods for interpreting Transformers mainly focus on understanding them from the perspectives of the importance of input tokens or internal modules, as well as the formation and meaning of features. In contrast, inspired by research on information integration mechanisms and conjunctive errors in the biological visual system, this paper conducts an in-depth exploration of the internal error mechanisms of Transformers. We first propose an information integration hypothesis for Transformers in the machine vision domain and provide substantial experimental evidence to support this hypothesis. This includes the dynamic integration of information among tokens and the static integration of information within tokens in Transformers, as well as the presence of conjunctive errors therein. Addressing these errors, we further propose heuristic dynamic integration constraint methods and rule-based static integration constraint methods to rectify errors and ultimately improve model performance. The entire methodology framework is termed as Transformer Doctor, designed for diagnosing and treating internal errors within transformers. Through a plethora of quantitative and qualitative experiments, it has been demonstrated that Transformer Doctor can effectively address internal errors in transformers, thereby enhancing model performance.

One of the main drawback of diffusion models is the slow inference time for image generation. Among the most successful approaches to addressing this problem are distillation methods. However, these methods require considerable computational resources. In this paper, we take another approach to diffusion model acceleration. We conduct a comprehensive study of the UNet encoder and empirically analyze the encoder features. This provides insights regarding their changes during the inference process. In particular, we find that encoder features change minimally, whereas the decoder features exhibit substantial variations across different time-steps. This insight motivates us to omit encoder computation at certain adjacent time-steps and reuse encoder features of previous time-steps as input to the decoder in multiple time-steps. Importantly, this allows us to perform decoder computation in parallel, further accelerating the denoising process. Additionally, we introduce a prior noise injection method to improve the texture details in the generated image. Besides the standard text-to-image task, we also validate our approach on other tasks: text-to-video, personalized generation and reference-guided generation. Without utilizing any knowledge distillation technique, our approach accelerates both the Stable Diffusion (SD) and DeepFloyd-IF model sampling by 41$\%$ and 24$\%$ respectively, and DiT model sampling by 34$\%$, while maintaining high-quality generation performance. Our code will be publicly released.

We investigate the statistical and computational limits of latent **Di**ffusion **T**ransformers (**DiTs**) under the low-dimensional linear latent space assumption. Statistically, we study the universal approximation and sample complexity of the DiTs score function, as well as the distribution recovery property of the initial data. Specifically, under mild data assumptions, we derive an approximation error bound for the score network of latent DiTs, which is sub-linear in the latent space dimension. Additionally, we derive the corresponding sample complexity bound and show that the data distribution generated from the estimated score function converges toward a proximate area of the original one. Computationally, we characterize the hardness of both forward inference and backward computation of latent DiTs, assuming the Strong Exponential Time Hypothesis (SETH). For forward inference, we identify efficient criteria for all possible latent DiTs inference algorithms and showcase our theory by pushing the efficiency toward almost-linear time inference. For backward computation, we leverage the low-rank structure within the gradient computation of DiTs training for possible algorithmic speedup. Specifically, we show that such speedup achieves almost-linear time latent DiTs training by casting the DiTs gradient as a series of chained low-rank approximations with bounded error. Under the low-dimensional assumption, we show that the statistical rates and the computational efficiency are all dominated by the dimension of the subspace, suggesting that latent DiTs have the potential to bypass the challenges associated with the high dimensionality of initial data.

We focus on generative AI for a type of data that still represent one of the most prevalent form of data: tabular data. We introduce a new powerful class of forest-based models fit for such tasks and a simple training algorithm with strong convergence guarantees in a boosting model that parallels that of the original weak / strong supervised learning setting. This algorithm can be implemented by a few tweaks to the most popular induction scheme for decision tree induction (*i.e. supervised learning*) with two classes. Experiments on the quality of generated data display substantial improvements compared to the state of the art. The losses our algorithm minimize and the structure of our models make them practical for related tasks that require fast estimation of a density given a generative model and an observation (even partially specified): such tasks include missing data imputation and density estimation. Additional experiments on these tasks reveal that our models can be notably good contenders to diverse state of the art methods, relying on models as diverse as (or mixing elements of) trees, neural nets, kernels or graphical models.

Credit attribution is crucial across various fields. In academic research, proper citation acknowledges prior work and establishes original contributions. Similarly, in generative models, such as those trained on existing artworks or music, it is important to ensure that any generated content influenced by these works appropriately credits the original creators. We study credit attribution by machine learning algorithms. We propose new definitions--relaxations of Differential Privacy--that weaken the stability guarantees for a designated subset of $k$ datapoints. These $k$ datapoints can be used non-stably with permission from their owners, potentially in exchange for compensation. Meanwhile, the remaining datapoints are guaranteed to have no significant influence on the algorithm's output. Our framework extends well-studied notions of stability, including Differential Privacy ($k = 0$), differentially private learning with public data (where the $k$ public datapoints are fixed in advance), and stable sample compression (where the $k$ datapoints are selected adaptively by the algorithm). We examine the expressive power of these stability notions within the PAC learning framework, provide a comprehensive characterization of learnability for algorithms adhering to these principles, and propose directions and questions for future research.

Instruction following is crucial in contemporary LLM. However, when extended to multimodal setting, it often suffers from misalignment between specific textual instruction and targeted local region of an image. To achieve more accurate and nuanced multimodal instruction following, we introduce Instruction-guided Visual Masking (IVM), a new versatile visual grounding model that is compatible with diverse multimodal models, such as LMM and robot model. By constructing visual masks for instruction-irrelevant regions, IVM-enhanced multimodal models can effectively focus on task-relevant image regions to better align with complex instructions. Specifically, we design a visual masking data generation pipeline and create an IVM-Mix-1M dataset with 1 million image-instruction pairs. We further introduce a new learning technique, Discriminator Weighted Supervised Learning (DWSL) for preferential IVM training that prioritizes high-quality data samples. Experimental results on generic multimodal tasks such as VQA and embodied robotic control demonstrate the versatility of IVM, which as a plug-and-play tool, significantly boosts the performance of diverse multimodal models, yielding new state-of-the-art results across challenging multimodal benchmarks. Code, model and data are available at https://github.com/2toinf/IVM.

This work proposes a self-supervised training strategy designed for combinatorial problems. An obstacle in applying supervised paradigms to such problems is the need for costly target solutions often produced with exact solvers. Inspired by semi- and self-supervised learning, we show that generative models can be trained by sampling multiple solutions and using the best one according to the problem objective as a pseudo-label. In this way, we iteratively improve the model generation capability by relying only on its self-supervision, eliminating the need for optimality information. We validate this Self-Labeling Improvement Method (SLIM) on the Job Shop Scheduling (JSP), a complex combinatorial problem that is receiving much attention from the neural combinatorial community. We propose a generative model based on the well-known Pointer Network and train it with SLIM. Experiments on popular benchmarks demonstrate the potential of this approach as the resulting models outperform constructive heuristics and state-of-the-art learning proposals for the JSP. Lastly, we prove the robustness of SLIM to various parameters and its generality by applying it to the Traveling Salesman Problem.

For many graph-related problems, it can be essential to have a set of structurally diverse graphs. For instance, such graphs can be used for testing graph algorithms or their neural approximations. However, to the best of our knowledge, the problem of generating structurally diverse graphs has not been explored in the literature. In this paper, we fill this gap. First, we discuss how to define diversity for a set of graphs, why this task is non-trivial, and how one can choose a proper diversity measure. Then, for a given diversity measure, we propose and compare several algorithms optimizing it: we consider approaches based on standard random graph models, local graph optimization, genetic algorithms, and neural generative models. We show that it is possible to significantly improve diversity over basic random graph generators. Additionally, our analysis of generated graphs allows us to better understand the properties of graph distances: depending on which diversity measure is used for optimization, the obtained graphs may possess very different structural properties which gives a better understanding of the graph distance underlying the diversity measure.

While diffusion models have shown impressive performance in 2D image/video generation, diffusion-based Text-to-Multi-view-Video (T2MVid) generation remains underexplored. The new challenges posed by T2MVid generation lie in the lack of massive captioned multi-view videos and the complexity of modeling such multi-dimensional distribution. To this end, we propose a novel diffusion-based pipeline that generates high-quality multi-view videos centered around a dynamic 3D object from text. Specifically, we factor the T2MVid problem into viewpoint-space and time components. Such factorization allows us to combine and reuse layers of advanced pre-trained multi-view image and 2D video diffusion models to ensure multi-view consistency as well as temporal coherence for the generated multi-view videos, largely reducing the training cost. We further introduce alignment modules to align the latent spaces of layers from the pre-trained multi-view and the 2D video diffusion models, addressing the reused layers' incompatibility that arises from the domain gap between 2D and multi-view data. In support of this and future research, we further contribute a captioned multi-view video dataset. Experimental results demonstrate that our method generates high-quality multi-view videos, exhibiting vivid motions, temporal coherence, and multi-view consistency, given a variety of text prompts.