NeurIPS 2024 Papers

Large language models (LLMs) inevitably memorize sensitive, copyrighted, and harmful knowledge from the training corpus; therefore, it is crucial to erase this knowledge from the models. Machine unlearning is a promising solution for efficiently removing specific knowledge by post hoc modifying models. In this paper, we propose a Real-World Knowledge Unlearning benchmark (RWKU) for LLM unlearning. RWKU is designed based on the following three key factors: (1) For the task setting, we consider a more practical and challenging unlearning setting, where neither the forget corpus nor the retain corpus is accessible. (2) For the knowledge source, we choose 200 real-world famous people as the unlearning targets and show that such popular knowledge is widely present in various LLMs. (3) For the evaluation framework, we design the forget set and the retain set to evaluate the model’s capabilities across various real-world applications. Regarding the forget set, we provide four four membership inference attack (MIA) methods and nine kinds of adversarial attack probes to rigorously test unlearning efficacy. Regarding the retain set, we assess locality and utility in terms of neighbor perturbation, general ability, reasoning ability, truthfulness, factuality, and fluency. We conduct extensive experiments across two unlearning scenarios, two models and six baseline methods and obtain some meaningful findings. We release our benchmark and code publicly at http://rwku-bench.github.io for future work.

Recently, Conditional Neural Fields (NeFs) have emerged as a powerful modelling paradigm for PDEs, by learning solutions as flows in the latent space of the Conditional NeF. Although benefiting from favourable properties of NeFs such as grid-agnosticity and space-time-continuous dynamics modelling, this approach limits the ability to impose known constraints of the PDE on the solutions -- such as symmetries or boundary conditions -- in favour of modelling flexibility. Instead, we propose a space-time continuous NeF-based solving framework that - by preserving geometric information in the latent space of the Conditional NeF - preserves known symmetries of the PDE. We show that modelling solutions as flows of pointclouds over the group of interest $G$ improves generalization and data-efficiency. Furthermore, we validate that our framework readily generalizes to unseen spatial and temporal locations, as well as geometric transformations of the initial conditions - where other NeF-based PDE forecasting methods fail -, and improve over baselines in a number of challenging geometries.

We introduce camera ray matching (CRAYM) into the joint optimization of camera poses and neural fields from multi-view images. The optimized field, referred to as a feature volume, can be “probed” by the camera rays for novel view synthesis (NVS) and 3D geometry reconstruction. One key reason for matching camera rays, instead of pixels as in prior works, is that the camera rays can be parameterized by the feature volume to carry both geometric and photometric information. Multi-view consistencies involving the camera rays and scene rendering can be naturally integrated into the joint optimization and network training, to impose physically meaningful constraints to improve the final quality of both the geometric reconstruction and photorealistic rendering. We formulate our per-ray optimization and matched ray coherence by focusing on camera rays passing through keypoints in the input images to elevate both the efficiency and accuracy of scene correspondences. Accumulated ray features along the feature volume provide a means to discount the coherence constraint amid erroneous ray matching. We demonstrate the effectiveness of CRAYM for both NVS and geometry reconstruction, over dense- or sparse-view settings, with qualitative and quantitative comparisons to state-of-the-art alternatives.

Recent studies on deep ensembles have identified the sharpness of the local minima of individual learners and the diversity of the ensemble members as key factors in improving test-time performance. Building on this, our study investigates the interplay between sharpness and diversity within deep ensembles, illustrating their crucial role in robust generalization to both in-distribution (ID) and out-of-distribution (OOD) data. We discover a trade-off between sharpness and diversity: minimizing the sharpness in the loss landscape tends to diminish the diversity of individual members within the ensemble, adversely affecting the ensemble's improvement. The trade-off is justified through our rigorous theoretical analysis and verified empirically through extensive experiments. To address the issue of reduced diversity, we introduce SharpBalance, a novel training approach that balances sharpness and diversity within ensembles. Theoretically, we show that our training strategy achieves a better sharpness-diversity trade-off. Empirically, we conducted comprehensive evaluations in various data sets (CIFAR-10, CIFAR-100, TinyImageNet) and showed that SharpBalance not only effectively improves the sharpness-diversity trade-off but also significantly improves ensemble performance in ID and OOD scenarios.

Virtual Screening is an essential technique in the early phases of drug discovery, aimed at identifying promising drug candidates from vast molecular libraries. Recently, ligand-based virtual screening has garnered significant attention due to its efficacy in conducting extensive database screenings without relying on specific protein-binding site information. Obtaining binding affinity data for complexes is highly expensive, resulting in a limited amount of available data that covers a relatively small chemical space. Moreover, these datasets contain a significant amount of inconsistent noise. It is challenging to identify an inductive bias that consistently maintains the integrity of molecular activity during data augmentation. To tackle these challenges, we propose S-MolSearch, the first framework to our knowledge, that leverages molecular 3D information and affinity information in semi-supervised contrastive learning for ligand-based virtual screening. % S-MolSearch processes both labeled and unlabeled data, trains molecular structural encoders, and generates soft labels for unlabeled data, drawing on the principles of inverse optimal transport. Drawing on the principles of inverse optimal transport, S-MolSearch efficiently processes both labeled and unlabeled data, training molecular structural encoders while generating soft labels for the unlabeled data. This design allows S-MolSearch to adaptively utilize unlabeled data within the learning process. Empirically, S-MolSearch demonstrates superior performance on widely-used benchmarks LIT-PCBA and DUD-E. It surpasses both structure-based and ligand-based virtual screening methods for AUROC, BEDROC and EF.

Bandits with preference feedback present a powerful tool for optimizing unknown target functions when only pairwise comparisons are allowed instead of direct value queries. This model allows for incorporating human feedback into online inference and optimization and has been employed in systems for tuning large language models. The problem is fairly understood in toy settings with linear target functions or over finite small domains that limits practical interest. Taking the next step, we consider infinite domains and kernelized rewards. In this setting, selecting a pair of actions is quite challenging and requires balancing exploration and exploitation at two levels: within the pair, and along the iterations of the algorithm. We propose MaxMinLCB, which emulates this trade-off as a zero-sum Stackelberg game and chooses action pairs that are informative and have favorable reward values. MaxMinLCB consistently outperforms algorithms in the literature and satisfies an anytime-valid rate-optimal regret guarantee. This is owed to our novel preference-based confidence sequences for kernelized logistic estimators, which are of independent interest.

Precision matrix estimation is a ubiquitous task featuring numerous applications such as rare disease diagnosis and neural connectivity exploration. However, this task becomes challenging in small sample settings, where the number of samples is significantly less than the number of dimensions, leading to unreliable estimates. Previous approaches either fail to perform well in small sample settings or suffer from inefficient estimation processes, even when incorporating meta-learning techniques. To this end, we propose a novel approach FasMe for Fast and Sample-efficient Meta Precision Matrix Learning, which first extracts meta-knowledge through a multi-task learning diagram. Then, meta-knowledge constraints are applied using a maximum determinant matrix completion algorithm for the novel task. As a result, we reduce the sample size requirements to $O(\log p/K)$ per meta-training task and $O(\log\vert \mathcal{G}\vert)$ for the meta-testing task. Moreover, the hereby proposed model only needs $O(p \log\epsilon^{-1})$ time and $O(p)$ memory for converging to an $\epsilon$-accurate solution. On multiple synthetic and biomedical datasets, FasMe is at least ten times faster than the four baselines while promoting prediction accuracy in small sample settings.

We investigate algorithmic collective action in transformer-based recommender systems. Our use case is a collective of fans aiming to promote the visibility of an underrepresented artist by strategically placing one of their songs in the existing playlists they control. We introduce two easily implementable strategies to select the position at which to insert the song and boost recommendations at test time. The strategies exploit statistical properties of the learner to leverage discontinuities in the recommendations, and the long-tail nature of song distributions. We evaluate the efficacy of our strategies using a publicly available recommender system model released by a major music streaming platform. Our findings reveal that even small collectives (controlling less than 0.01\% of the training data) can achieve up to $40\times$ more test time recommendations than songs with similar training set occurrences, on average. Focusing on the externalities of the strategy, we find that the recommendations of other songs are largely preserved, and the newly gained recommendations are distributed across various artists. Together, our findings demonstrate how carefully designed collective action strategies can be effective while not necessarily being adversarial.

Generative learning, recognized for its effective modeling of data distributions, offers inherent advantages in handling out-of-distribution instances, especially for enhancing robustness to adversarial attacks. Among these, diffusion classifiers, utilizing powerful diffusion models, have demonstrated superior empirical robustness. However, a comprehensive theoretical understanding of their robustness is still lacking, raising concerns about their vulnerability to stronger future attacks. In this study, we prove that diffusion classifiers possess $O(1)$ Lipschitzness, and establish their certified robustness, demonstrating their inherent resilience. To achieve non-constant Lipschitzness, thereby obtaining much tighter certified robustness, we generalize diffusion classifiers to classify Gaussian-corrupted data. This involves deriving the evidence lower bounds (ELBOs) for these distributions, approximating the likelihood using the ELBO, and calculating classification probabilities via Bayes' theorem. Experimental results show the superior certified robustness of these Noised Diffusion Classifiers (NDCs). Notably, we achieve over 80\% and 70\% certified robustness on CIFAR-10 under adversarial perturbations with \(\ell_2\) norms less than 0.25 and 0.5, respectively, using a single off-the-shelf diffusion model without any additional data.

Recent works have shown the remarkable superiority of transformer models in reinforcement learning (RL), where the decision-making problem is formulated as sequential generation. Transformer-based agents could emerge with self-improvement in online environments by providing task contexts, such as multiple trajectories, called in-context RL. However, due to the quadratic computation complexity of attention in transformers, current in-context RL methods suffer from huge computational costs as the task horizon increases. In contrast, the Mamba model is renowned for its efficient ability to process long-term dependencies, which provides an opportunity for in-context RL to solve tasks that require long-term memory. To this end, we first implement Decision Mamba (DM) by replacing the backbone of Decision Transformer (DT). Then, we propose a Decision Mamba-Hybrid (DM-H) with the merits of transformers and Mamba in high-quality prediction and long-term memory. Specifically, DM-H first generates high-value sub-goals from long-term memory through the Mamba model. Then, we use sub-goals to prompt the transformer, establishing high-quality predictions. Experimental results demonstrate that DM-H achieves state-of-the-art in long and short-term tasks, such as D4RL, Grid World, and Tmaze benchmarks. Regarding efficiency, the online testing of DM-H in the long-term task is 28$\times$ times faster than the transformer-based baselines.

The Lion optimizer has been a promising competitor with the AdamW for training large AI models, with advantages in memory, computation, and sample efficiency. In this paper, we introduce Distributed Lion, an innovative adaptation of Lion for distributed training environments. Leveraging the sign operator in Lion, our Distributed Lion only requires to communicate binary or lower-precision vectors between workers to the center server, significantly reducing the communication cost. Our theoretical analysis confirms Distributed Lion's convergence properties. Empirical results demonstrate its robustness across a range of tasks, worker counts, and batch sizes, on both vision and language problems. Notably, Distributed Lion attains comparable performance to standard Lion or AdamW optimizers applied on aggregated gradients, but with significantly reduced communication bandwidth. This feature is particularly advantageous for training large models. In addition, we also demonstrate that \mavolion{} presents a more favorable performance-bandwidth balance compared to existing efficient distributed methods such as deep gradient compression and ternary gradients.

Humans can picture a sound scene given an imprecise natural language description. For example, it is easy to imagine an acoustic environment given a phrase like "the lion roar came from right behind me!". For a machine to have the same degree of comprehension, the machine must know what a lion is (semantic attribute), what the concept of "behind" is (spatial attribute) and how these pieces of linguistic information align with the semantic and spatial attributes of the sound (what a roar sounds like when its coming from behind). State-of-the-art audio foundation models, such as CLAP, which learn to map between audio scenes and natural textual descriptions, are trained on non-spatial audio and text pairs, and hence lack spatial awareness. In contrast, sound event localization and detection models are limited to recognizing sounds from a fixed number of classes, and they localize the source to absolute position (e.g., 0.2m) rather than a position described using natural language (e.g., "next to me"). To address these gaps, we present ELSA (Embeddings for Language and Spatial Audio), a spatially aware-audio and text embedding model trained using multimodal contrastive learning. ELSA supports non-spatial audio, spatial audio, and open vocabulary text captions describing both the spatial and semantic components of sound. To train ELSA: (a) we spatially augment the audio and captions of three open-source audio datasets totaling 4,738 hours and 890,038 samples of audio comprised from 8,972 simulated spatial configurations, and (b) we design an encoder to capture the semantics of non-spatial audio, and the semantics and spatial attributes of spatial audio using contrastive learning. ELSA is a single model that is competitive with state-of-the-art for both semantic retrieval and 3D source localization. In particular, ELSA achieves +2.8\% mean audio-to-text and text-to-audio R@1 above the LAION-CLAP baseline, and outperforms by -11.6° mean-absolute-error in 3D source localization over the SeldNET baseline on the TUT Sound Events 2018 benchmark. Moreover, we show that the representation-space of ELSA is structured, enabling swapping of direction of audio via vector arithmetic of two directional text embeddings.

Generating simulations to train intelligent agents in game-playing and robotics from natural language input, user input, or task documentation remains an open-ended challenge. Existing approaches focus on parts of this challenge, such as generating reward functions or task hyperparameters. Unlike previous work, we introduce FACTORSIM that generates full simulations in code from language input that can be used to train agents. Exploiting the structural modularity specific to coded simulations, we propose to use a factored partially observable Markov decision process representation that allows us to reduce context dependence during each step of the generation. For evaluation, we introduce a generative simulation benchmark that assesses the generated simulation code’s accuracy and effectiveness in facilitating zero-shot transfers in reinforcement learning settings. We show that FACTORSIM outperforms existing methods in generating simulations regarding prompt alignment (i.e., accuracy), zero-shot transfer abilities, and human evaluation. We also demonstrate its effectiveness in generating robotic tasks.

Most real-world datasets consist of a natural hierarchy between classes or an inherent label structure that is either already available or can be constructed cheaply. However, most existing representation learning methods ignore this hierarchy, treating labels as permutation invariant. Recent work [Zeng et al., 2022] proposes using this structured information explicitly, but the use of Euclidean distance may distort the underlying semantic context [Chen et al., 2013]. In this work, motivated by the advantage of hyperbolic spaces in modeling hierarchical relationships, we propose a novel approach HypStructure: a Hyperbolic Structured regularization approach to accurately embed the label hierarchy into the learned representations. HypStructure is a simple-yet-effective regularizer that consists of a hyperbolic tree-based representation loss along with a centering loss, and can be combined with any standard task loss to learn hierarchy-informed features. Extensive experiments on several large-scale vision benchmarks demonstrate the efficacy of HypStructure in reducing distortion and boosting generalization performance especially under low dimensional scenarios. For a better understanding of structured representation, we perform eigenvalue analysis that links the representation geometry to improved Out-of-Distribution (OOD) detection performance seen empirically.

Energy-based models (EBMs) offer a flexible framework for probabilistic modelling across various data domains. However, training EBMs on data in discrete or mixed state spaces poses significant challenges due to the lack of robust and fast sampling methods. In this work, we propose to train discrete EBMs with Energy Discrepancy, a loss function which only requires the evaluation of the energy function at data points and their perturbed counterparts, thus eliminating the need for Markov chain Monte Carlo. We introduce perturbations of the data distribution by simulating a diffusion process on the discrete state space endowed with a graph structure. This allows us to inform the choice of perturbation from the structure of the modelled discrete variable, while the continuous time parameter enables fine-grained control of the perturbation. Empirically, we demonstrate the efficacy of the proposed approaches in a wide range of applications, including the estimation of discrete densities with non-binary vocabulary and binary image modelling. We also introduce the first application of EBMs to tabular data sets with applications in synthetic data generation and calibrated classification.

We present a novel multimodal preference dataset for creative tasks, consisting of over 250 million human votes on more than 2.2 million captions, collected through crowdsourcing rating data for The New Yorker's weekly cartoon caption contest over the past eight years. This unique dataset supports the development and evaluation of multimodal large language models and preference-based fine-tuning algorithms for humorous caption generation. We propose novel benchmarks for judging the quality of model-generated captions, utilizing both GPT4 and human judgments to establish ranking-based evaluation strategies. Our experimental results highlight the limitations of current fine-tuning methods, such as RLHF and DPO, when applied to creative tasks. Furthermore, we demonstrate that even state-of-the-art models like GPT4 and Claude currently underperform top human contestants in generating humorous captions. As we conclude this extensive data collection effort, we release the entire preference dataset to the research community, fostering further advancements in AI humor generation and evaluation.

Out-of-distribution (OOD) detection is crucial for deploying reliable machine learning models in open-world applications. Recent advances in CLIP-based OOD detection have shown promising results via regularizing prompt tuning with OOD features extracted from ID data. However, the irrelevant context mined from ID data can be spurious due to the inaccurate foreground-background decomposition, thus limiting the OOD detection performance. In this work, we propose a novel framework, namely, \textit{Self-Calibrated Tuning (SCT)}, to mitigate this problem for effective OOD detection with only the given few-shot ID data. Specifically, SCT introduces modulating factors respectively on the two components of the original learning objective. It adaptively directs the optimization process between the two tasks during training on data with different prediction uncertainty to calibrate the influence of OOD regularization, which is compatible with many prompt tuning based OOD detection methods. Extensive experiments and analyses have been conducted to characterize and demonstrate the effectiveness of the proposed SCT. The code is publicly available at: https://github.com/tmlr-group/SCT.

Understanding the training dynamics of transformers is important to explain the impressive capabilities behind large language models. In this work, we study the dynamics of training a shallow transformer on a task of recognizing co-occurrence of two designated words. In the literature of studying training dynamics of transformers, several simplifications are commonly adopted such as weight reparameterization, attention linearization, special initialization, and lazy regime. In contrast, we analyze the gradient flow dynamics of simultaneously training three attention matrices and a linear MLP layer from random initialization, and provide a framework of analyzing such dynamics via a coupled dynamical system. We establish near minimum loss and characterize the attention model after training. We discover that gradient flow serves as an inherent mechanism that naturally divide the training process into two phases. In Phase 1, the linear MLP quickly aligns with the two target signals for correct classification, whereas the softmax attention remains almost unchanged. In Phase 2, the attention matrices and the MLP evolve jointly to enlarge the classification margin and reduce the loss to a near minimum value. Technically, we prove a novel property of the gradient flow, termed \textit{automatic balancing of gradients}, which enables the loss values of different samples to decrease almost at the same rate and further facilitates the proof of near minimum training loss. We also conduct experiments to verify our theoretical results.

In recent times, Vision-Language Models (VLMs) have been trained under two predominant paradigms. Generative training has enabled Multimodal Large Language Models (MLLMs) to tackle various complex tasks, yet issues such as hallucinations and weak object discrimination persist. Discriminative training, exemplified by models like CLIP, excels in zero-shot image-text classification and retrieval, yet struggles with complex scenarios requiring fine-grained semantic differentiation. This paper addresses these challenges by proposing a unified approach that integrates the strengths of both paradigms. Considering interleaved image-text sequences as the general format of input samples, we introduce a structure-induced training strategy that imposes semantic relationships between input samples and the MLLM’s hidden state. This approach enhances the MLLM’s ability to capture global semantics and distinguish fine-grained semantics. By leveraging dynamic sequence alignment within the Dynamic Time Warping framework and integrating a novel kernel for fine-grained semantic differentiation, our method effectively balances generative and discriminative tasks. Extensive experiments demonstrate the effectiveness of our approach, achieving state-of-the-art results in multiple generative tasks, especially those requiring cognitive and discrimination abilities. Additionally, our method surpasses discriminative benchmarks in interleaved and fine-grained retrieval tasks. By employing a retrieval-augmented generation strategy, our approach further enhances performance in some generative tasks within one model, offering a promising direction for future research in vision-language modeling.