NeurIPS 2024 Papers

Zero-shot and in-context learning enable solving tasks without model fine-tuning, making them essential for developing generative model solutions. Therefore, it is crucial to understand whether a pretrained model can be prompted to approximate any function, i.e., whether it is a universal in-context approximator. While it was recently shown that transformer models do possess this property, these results rely on their attention mechanism. Hence, these findings do not apply to fully recurrent architectures like RNNs, LSTMs, and the increasingly popular SSMs. We demonstrate that RNNs, LSTMs, GRUs, Linear RNNs, and linear gated architectures such as Mamba and Hawk/Griffin can also serve be universal in-context approximators. To streamline our argument, we introduce a programming language called LSRL that compiles to these fully recurrent architectures. LSRL may be of independent interest for further studies of fully recurrent models, such as constructing interpretability benchmarks. We also study the role of multiplicative gating and observe that architectures incorporating such gating (e.g., LSTMs, GRUs, Hawk/Griffin) can implement certain operations more stably, making them more viable candidates for practical in-context universal approximation.

The polygon mesh representation of 3D data exhibits great flexibility, fast rendering speed, and storage efficiency, which is widely preferred in various applications. However, given its unstructured graph representation, the direct generation of high-fidelity 3D meshes is challenging. Fortunately, with a pre-defined ordering strategy, 3D meshes can be represented as sequences, and the generation process can be seamlessly treated as an auto-regressive problem. In this paper, we validate Neural Coordinate Field (NeurCF), an explicit coordinate representation with implicit neural embeddings, is a simple-yet-effective representation for large-scale sequential mesh modeling. After that, we present MeshXL, a family of generative pre-trained auto-regressive models that addresses 3D mesh generation with modern large language model approaches. Extensive experiments show that MeshXL is able to generate high-quality 3D meshes, and can also serve as foundation models for various down-stream applications.

Intervention Target Estimation (ITE) is vital for both understanding and decision-making in complex systems, yet it remains underexplored. Current ITE methods are hampered by their inability to learn from distinct intervention instances collaboratively and to incorporate rich insights from labeled data, which leads to inefficiencies such as the need for re-estimation of intervention targets with minor data changes or alterations in causal graphs. In this paper, we propose DeepITE, an innovative deep learning framework designed around a variational graph autoencoder. DeepITE can concurrently learn from both unlabeled and labeled data with different intervention targets and causal graphs, harnessing correlated information in a self or semi-supervised manner. The model's inference capabilities allow for the immediate identification of intervention targets on unseen samples and novel causal graphs, circumventing the need for retraining. Our extensive testing confirms that DeepITE not only surpasses 13 baseline methods in the Recall@k metric but also demonstrates expeditious inference times, particularly on large graphs. Moreover, incorporating a modest fraction of labeled data (5-10\%) substantially enhances DeepITE's performance, further solidifying its practical applicability. Our source code is available at https://github.com/alipay/DeepITE.

Recent progress in Neural Causal Models (NCMs) showcased how identification and partial identification of causal effects can be automatically carried out via training of neural generative models that respect the constraints encoded in a given causal graph [Xia et al. 2022, Balazadeh et al. 2022]. However, formal consistency of these methods has only been proven for the case of discrete variables or only for linear causal models. In this work, we prove the consistency of partial identification via NCMs in a general setting with both continuous and categorical variables. Further, our results highlight the impact of the design of the underlying neural network architecture in terms of depth and connectivity as well as the importance of applying Lipschitz regularization in the training phase. In particular, we provide a counterexample showing that without Lipschitz regularization this method may not be asymptotically consistent. Our results are enabled by new results on the approximability of Structural Causal Models (SCMs) via neural generative models, together with an analysis of the sample complexity of the resulting architectures and how that translates into an error in the constrained optimization problem that defines the partial identification bounds.

Co-crystallization is an accessible way to control physicochemical characteristics of organic crystals, which finds many biomedical applications. In this work, we present Generative Method for Co-crystal Design (GEMCODE), a novel pipeline for automated co-crystal screening based on the hybridization of deep generative models and evolutionary optimization for broader exploration of the target chemical space. GEMCODE enables fast *de novo* co-crystal design with target tabletability profiles, which is crucial for the development of pharmaceuticals. With a series of experimental studies highlighting validation and discovery cases, we show that GEMCODE is effective even under realistic computational constraints. Furthermore, we explore the potential of language models in generating co-crystals. Finally, we present numerous previously unknown co-crystals predicted by GEMCODE and discuss its potential in accelerating drug development.

Neural collapse ($\mathcal{NC}$) is a phenomenon observed in classification tasks where top-layer representations collapse into their class means, which become equinorm, equiangular and aligned with the classifiers. These behaviors -- associated with generalization and robustness -- would manifest under specific conditions: models are trained towards zero loss, with noise-free labels belonging to balanced classes, which do not outnumber the model's hidden dimension. Recent studies have explored $\mathcal{NC}$ in the absence of one or more of these conditions to extend and capitalize on the associated benefits of ideal geometries. Language modeling presents a curious frontier, as \textit{training by token prediction} constitutes a classification task where none of the conditions exist: the vocabulary is imbalanced and exceeds the embedding dimension; different tokens might correspond to similar contextual embeddings; and large language models (LLMs) in particular are typically only trained for a few epochs. This paper empirically investigates the impact of scaling the architectures and training of causal language models (CLMs) on their progression towards $\mathcal{NC}$. We find that $\mathcal{NC}$ properties that develop with scale (and regularization) are linked to generalization. Moreover, there is evidence of some relationship between $\mathcal{NC}$ and generalization independent of scale. Our work thereby underscores the generality of $\mathcal{NC}$ as it extends to the novel and more challenging setting of language modeling. Downstream, we seek to inspire further research on the phenomenon to deepen our understanding of LLMs -- and neural networks at large -- and improve existing architectures based on $\mathcal{NC}$-related properties. Our code is hosted on GitHub: [`https://github.com/rhubarbwu/linguistic-collapse`](https://github.com/rhubarbwu/linguistic-collapse).

Motion generation from discrete quantization offers many advantages over continuous regression, but at the cost of inevitable approximation errors. Previous methods usually quantize the entire body pose into one code, which not only faces the difficulty in encoding all joints within one vector but also loses the spatial relationship between different joints. Differently, in this work we quantize each individual joint into one vector, which i) simplifies the quantization process as the complexity associated with a single joint is markedly lower than that of the entire pose; ii) maintains a spatial-temporal structure that preserves both the spatial relationships among joints and the temporal movement patterns; iii) yields a 2D token map, which enables the application of various 2D operations widely used in 2D images. Grounded in the 2D motion quantization, we build a spatial-temporal modeling framework, where 2D joint VQVAE, temporal-spatial 2D masking technique, and spatial-temporal 2D attention are proposed to take advantage of spatial-temporal signals among the 2D tokens. Extensive experiments demonstrate that our method significantly outperforms previous methods across different datasets, with a $26.6\%$ decrease of FID on HumanML3D and a $29.9\%$ decrease on KIT-ML.

Generative diffusion models and many stochastic models in science and engineering naturally live in infinite dimensions before discretisation. To incorporate observed data for statistical and learning tasks, one needs to condition on observations. While recent work has treated conditioning linear processes in infinite dimensions, conditioning non-linear processes in infinite dimensions has not been explored. This paper conditions function valued stochastic processes without prior discretisation. To do so, we use an infinite-dimensional version of Girsanov's theorem to condition a function-valued stochastic process, leading to a stochastic differential equation (SDE) for the conditioned process involving the score. We apply this technique to do time series analysis for shapes of organisms in evolutionary biology, where we discretise via the Fourier basis and then learn the coefficients of the score function with score matching methods.

Recent advancements in Text-to-Image models have raised significant safety concerns about their potential misuse for generating inappropriate or Not-Safe-For-Work contents, despite existing countermeasures such as Not-Safe-For-Work classifiers or model fine-tuning for inappropriate concept removal. Addressing this challenge, our study unveils GuardT2I a novel moderation framework that adopts a generative approach to enhance Text-to-Image models’ robustness against adversarial prompts. Instead of making a binary classification, GuardT2I utilizes a large language model to conditionally transform text guidance embeddings within the Text-to-Image models into natural language for effective adversarial prompt detection, without compromising the models’ inherent performance. Our extensive experiments reveal that GuardT2I outperforms leading commercial solutions like OpenAI-Moderation and Microsoft Azure Moderator by a significant margin across diverse adversarial scenarios. Our framework is available at https://github.com/cure-lab/GuardT2I.

As large language models (LLMs) become increasingly prevalent across many real-world applications, understanding and enhancing their robustness to adversarial attacks is of paramount importance. Existing methods for identifying adversarial prompts tend to focus on specific domains, lack diversity, or require extensive human annotations. To address these limitations, we present Rainbow Teaming, a novel black-box approach for producing a diverse collection of adversarial prompts. Rainbow Teaming casts adversarial prompt generation as a quality-diversity problem and uses open-ended search to generate prompts that are both effective and diverse. Focusing on the safety domain, we use Rainbow Teaming to target various state-of-the-art LLMs, including the Llama 2 and Llama 3 models. Our approach reveals hundreds of effective adversarial prompts, with an attack success rate exceeding 90% across all tested models. Furthermore, we demonstrate that prompts generated by Rainbow Teaming are highly transferable and that fine-tuning models with synthetic data generated by our method significantly enhances their safety without sacrificing general performance or helpfulness. We additionally explore the versatility of Rainbow Teaming by applying it to question answering and cybersecurity, showcasing its potential to drive robust open-ended self-improvement in a wide range of applications.

Large Language Models (LLMs) have achieved remarkable success across various industries and applications, owing to their exceptional generative capabilities. Nevertheless, honesty and helpfulness, which ensure safe and useful real-world deployments, have been considered as the longstanding cornerstones in practice. In this paper, we first established comprehensive principles for honesty LLM and further created the HoneSet with 930 queries across six categories, which is designed to evaluate LLMs’ ability to maintain honesty. Then, we improved the honesty and helpfulness of LLMs in both training-free and fine-tuning settings. Specifically, we propose a training-free method named Curiosity-Driven Prompting, which enables LLMs to express their internal confusion and uncertainty about the given query and then optimize their responses. Moreover, we also propose a two-stage fine-tuning approach, inspired by curriculum learning, to enhance the honesty and helpfulness of LLMs. The method first teaches LLMs to distinguish between honest and dishonest, and then LLMs are trained to learn to respond more helpfully. Experimental results demonstrated that both of the two proposed methods improve the helpfulness of LLMs while making them maintain honesty. Our research has paved the way for more reliable and trustworthy LLMs in real-world applications.

While standard evaluation scores for generative models are mostly reference-based, a reference-dependent assessment of generative models could be generally difficult due to the unavailability of applicable reference datasets. Recently, the reference-free entropy scores, VENDI and RKE, have been proposed to evaluate the diversity of generated data. However, estimating these scores from data leads to significant computational costs for large-scale generative models. In this work, we leverage the random Fourier features framework to reduce the metrics' complexity and propose the *Fourier-based Kernel Entropy Approximation (FKEA)* method. We utilize FKEA's approximated eigenspectrum of the kernel matrix to efficiently estimate the mentioned entropy scores. Furthermore, we show the application of FKEA's proxy eigenvectors to reveal the method's identified modes in evaluating the diversity of produced samples. We provide a stochastic implementation of the FKEA assessment algorithm with a complexity $O(n)$ linearly growing with sample size $n$. We extensively evaluate FKEA's numerical performance in application to standard image, text, and video datasets. Our empirical results indicate the method's scalability and interpretability applied to large-scale generative models. The codebase is available at [https://github.com/aziksh-ospanov/FKEA](https://github.com/aziksh-ospanov/FKEA).

Electrocardiogram (ECG) signals provide essential information about the heart's condition and are widely used for diagnosing cardiovascular diseases. The morphology of a single heartbeat over the available leads is a primary biosignal for monitoring cardiac conditions. However, analyzing heartbeat morphology can be challenging due to noise and artifacts, missing leads, and a lack of annotated data. Generative models, such as denoising diffusion generative models (DDMs), have proven successful in generating complex data. We introduce $\texttt{BeatDiff}$, a light-weight DDM tailored for the morphology of multiple leads heartbeats. We then show that many important ECG downstream tasks can be formulated as conditional generation methods in a Bayesian inverse problem framework using $\texttt{BeatDiff}$ as priors. We propose $\texttt{EM-BeatDiff}$, an Expectation-Maximization algorithm, to solve this conditional generation tasks without fine-tuning. We illustrate our results with several tasks, such as removal of ECG noise and artifacts (baseline wander, electrode motion), reconstruction of a 12-lead ECG from a single lead (useful for ECG reconstruction of smartwatch experiments), and unsupervised explainable anomaly detection. Numerical experiments show that the combination of $\texttt{BeatDiff}$ and $\texttt{EM-BeatDiff}$ outperforms SOTA methods for the problems considered in this work.

Large language models can memorize and repeat their training data, causing privacy and copyright risks. To mitigate memorization, we introduce a subtle modification to the next-token training objective that we call the goldfish loss. During training, a randomly sampled subsets of tokens are excluded from the loss computation. These dropped tokens are not memorized by the model, which prevents verbatim reproduction of a complete chain of tokens from the training set. We run extensive experiments training billion-scale LLaMA-2 models, both pre-trained and trained from scratch, and demonstrate significant reductions in extractable memorization with little to no impact on downstream benchmarks. _Code and checkpoints: https://github.com/ahans30/goldfish-loss_

We introduce a radiance representation that is both structured and fully explicit and thus greatly facilitates 3D generative modeling. Existing radiance representations either require an implicit feature decoder, which significantly degrades the modeling power of the representation, or are spatially unstructured, making them difficult to integrate with mainstream 3D diffusion methods. We derive GaussianCube by first using a novel densification-constrained Gaussian fitting algorithm, which yields high-accuracy fitting using a fixed number of free Gaussians, and then rearranging these Gaussians into a predefined voxel grid via Optimal Transport. Since GaussianCube is a structured grid representation, it allows us to use standard 3D U-Net as our backbone in diffusion modeling without elaborate designs. More importantly, the high-accuracy fitting of the Gaussians allows us to achieve a high-quality representation with orders of magnitude fewer parameters than previous structured representations for comparable quality, ranging from one to two orders of magnitude. The compactness of GaussianCube greatly eases the difficulty of 3D generative modeling. Extensive experiments conducted on unconditional and class-conditioned object generation, digital avatar creation, and text-to-3D synthesis all show that our model achieves state-of-the-art generation results both qualitatively and quantitatively, underscoring the potential of GaussianCube as a highly accurate and versatile radiance representation for 3D generative modeling.

We present a new method for making diffusion models faster to sample. The method distills many-step diffusion models into few-step models by matching conditional expectations of the clean data given noisy data along the sampling trajectory. Our approach extends recently proposed one-step methods to the multi-step case, and provides a new perspective by interpreting these approaches in terms of moment matching. By using up to 8 sampling steps, we obtain distilled models that outperform not only their one-step versions but also their original many-step teacher models, obtaining new state-of-the-art results on the Imagenet dataset. We also show promising results on a large text-to-image model where we achieve fast generation of high resolution images directly in image space, without needing autoencoders or upsamplers.

We provide faster randomized algorithms for computing an $\epsilon$-optimal policy in a discounted Markov decision process with $A_{\text{tot}}$-state-action pairs, bounded rewards, and discount factor $\gamma$. We provide an $\tilde{O}(A_{\text{tot}}[(1 - \gamma)^{-3}\epsilon^{-2} + (1 - \gamma)^{-2}])$-time algorithm in the sampling setting, where the probability transition matrix is unknown but accessible through a generative model which can be queried in $\tilde{O}(1)$-time, and an $\tilde{O}(s + (1-\gamma)^{-2})$-time algorithm in the offline setting where the probability transition matrix is known and $s$-sparse. These results improve upon the prior state-of-the-art which either ran in $\tilde{O}(A_{\text{tot}}[(1 - \gamma)^{-3}\epsilon^{-2} + (1 - \gamma)^{-3}])$ time [Sidford, Wang, Wu, Ye 2018] in the sampling setting, $\tilde{O}(s + A_{\text{tot}} (1-\gamma)^{-3})$ time [Sidford, Wang, Wu, Yang, Ye 2018] in the offline setting, or time at least quadratic in the number of states using interior point methods for linear programming. We achieve our results by building upon prior stochastic variance-reduced value iteration methods [Sidford, Wang, Wu, Yang, Ye 2018]. We provide a variant that carefully truncates the progress of its iterates to improve the variance of new variance-reduced sampling procedures that we introduce to implement the steps. Our method is essentially model-free and can be implemented in $\tilde{O}(A_{\text{tot}})$-space when given generative model access. Consequently, our results take a step in closing the sample-complexity gap between model-free and model-based methods.

Text-conditioned human motion generation has experienced significant advancements with diffusion models trained on extensive motion capture data and corresponding textual annotations. However, extending such success to 3D dynamic human-object interaction (HOI) generation faces notable challenges, primarily due to the lack of large-scale interaction data and comprehensive descriptions that align with these interactions. This paper takes the initiative and showcases the potential of generating human-object interactions without direct training on text-interaction pair data. Our key insight in achieving this is that interaction semantics and dynamics can be decoupled. Being unable to learn interaction semantics through supervised training, we instead leverage pre-trained large models, synergizing knowledge from a large language model and a text-to-motion model. While such knowledge offers high-level control over interaction semantics, it cannot grasp the intricacies of low-level interaction dynamics. To overcome this issue, we introduce a world model designed to comprehend simple physics, modeling how human actions influence object motion. By integrating these components, our novel framework, InterDreamer, is able to generate text-aligned 3D HOI sequences without relying on paired text-interaction data. We apply InterDreamer to the BEHAVE, OMOMO, and CHAIRS datasets, and our comprehensive experimental analysis demonstrates its capability to generate realistic and coherent interaction sequences that seamlessly align with the text directives.

While in-context learning is commonly associated with causal language models, such as GPT, we demonstrate that this capability also 'emerges' in masked language models. Through an embarrassingly simple inference technique, we enable an existing masked model, DeBERTa, to perform generative tasks without additional training or architectural changes. Our evaluation reveals that the masked and causal language models behave very differently, as they clearly outperform each other on different categories of tasks. These complementary strengths suggest that the field's focus on causal models for in-context learning may be limiting – both architectures can develop these capabilities, but with distinct advantages; pointing toward promising hybrid approaches that combine the strengths of both objectives.