NeurIPS 2024 论文列表

We consider the problem of crystal materials generation using language models (LMs). A key step is to convert 3D crystal structures into 1D sequences to be processed by LMs. Prior studies used the crystallographic information framework (CIF) file stream, which fails to ensure SE(3) and periodic invariance and may not lead to unique sequence representations for a given crystal structure. Here, we propose a novel method, known as Mat2Seq, to tackle this challenge. Mat2Seq converts 3D crystal structures into 1D sequences and ensures that different mathematical descriptions of the same crystal are represented in a single unique sequence, thereby provably achieving SE(3) and periodic invariance. Experimental results show that, with language models, Mat2Seq achieves promising performance in crystal structure generation as compared with prior methods.

The Multi-modal Large Language Model (MLLM) based Referring Expression Generation (REG) task has gained increasing popularity, which aims to generate an unambiguous text description that applies to exactly one object or region in the image by leveraging foundation models. We empirically found that there exists a potential trade-off between the detailedness and the correctness of the descriptions for the referring objects. On the one hand, generating sentences with more details is usually required in order to provide more precise object descriptions. On the other hand, complicated sentences could easily increase the probability of hallucinations. To address this issue, we propose a training-free framework, named ``unleash-then-eliminate'', which first elicits the latent information in the intermediate layers, and then adopts a cycle-consistency-based decoding method to alleviate the production of hallucinations. Furthermore, to reduce the computational load of cycle-consistency-based decoding, we devise a Probing-based Importance Estimation method to statistically estimate the importance weights of intermediate layers within a subset. These importance weights are then incorporated into the decoding process over the entire dataset, intervening in the next token prediction from intermediate layers. Extensive experiments conducted on the RefCOCOg and PHD benchmarks show that our proposed framework could outperform existing methods on both semantic and hallucination-related metrics. Code will be made available in https://github.com/Glupayy/unleash-eliminate.

Dense Associative Memories are high storage capacity variants of the Hopfield networks that are capable of storing a large number of memory patterns in the weights of the network of a given size. Their common formulations typically require storing each pattern in a separate set of synaptic weights, which leads to the increase of the number of synaptic weights when new patterns are introduced. In this work we propose an alternative formulation of this class of models using random features, commonly used in kernel methods. In this formulation the number of network's parameters remains fixed. At the same time, new memories can be added to the network by modifying existing weights. We show that this novel network closely approximates the energy function and dynamics of conventional Dense Associative Memories and shares their desirable computational properties.

Global flash floods, exacerbated by climate change, pose severe threats to human life, infrastructure, and the environment. Recent catastrophic events in Pakistan and New Zealand underscore the urgent need for precise flood mapping to guide restoration efforts, understand vulnerabilities, and prepare for future occurrences. While Synthetic Aperture Radar (SAR) remote sensing offers day-and-night, all-weather imaging capabilities, its application in deep learning for flood segmentation is limited by the lack of large annotated datasets. To address this, we introduce Kuro Siwo, a manually annotated multi-temporal dataset, spanning 43 flood events globally. Our dataset maps more than 338 billion $m^2$ of land, with 33 billion designated as either flooded areas or permanent water bodies. Kuro Siwo includes a highly processed product optimized for flash flood mapping based on SAR Ground Range Detected, and a primal SAR Single Look Complex product with minimal preprocessing, designed to promote research on the exploitation of both the phase and amplitude information and to offer maximum flexibility for downstream task preprocessing. To leverage advances in large scale self-supervised pretraining methods for remote sensing data, we augment Kuro Siwo with a large unlabeled set of SAR samples. Finally, we provide an extensive benchmark, namely BlackBench, offering strong baselines for a diverse set of flood events globally. All data and code are published in our Github repository: https://github.com/Orion-AI-Lab/KuroSiwo.

We consider the problem of online multi-agent Nash social welfare (NSW) maximization. While previous works of Hossain et al. [2021], Jones et al. [2023] study similar problems in stochastic multi-agent multi-armed bandits and show that $\sqrt{T}$-regret is possible after $T$ rounds, their fairness measure is the product of all agents' rewards, instead of their NSW (that is, their geometric mean). Given the fundamental role of NSW in the fairness literature, it is more than natural to ask whether no-regret fair learning with NSW as the objective is possible. In this work, we provide a complete answer to this question in various settings. Specifically, in stochastic $N$-agent $K$-armed bandits, we develop an algorithm with $\widetilde{\mathcal{O}}(K^{\frac{2}{N}}T^{\frac{N-1}{N}})$ regret and prove that the dependence on $T$ is tight, making it a sharp contrast to the $\sqrt{T}$-regret bounds of Hossain et al. [2021], Jones et al. [2023]. We then consider a more challenging version of the problem with adversarial rewards. Somewhat surprisingly, despite NSW being a concave function, we prove that no algorithm can achieve sublinear regret. To circumvent such negative results, we further consider a setting with full-information feedback and design two algorithms with $\sqrt{T}$-regret: the first one has no dependence on $N$ at all and is applicable to not just NSW but a broad class of welfare functions, while the second one has better dependence on $K$ and is preferable when $N$ is small. Finally, we also show that logarithmic regret is possible whenever there exists one agent who is indifferent about different arms.

Partner diversity is known to be crucial for training a robust generalist cooperative agent. In this paper, we show that partner specialization, in addition to diversity, is crucial for the robustness of a downstream generalist agent. We propose a principled method for quantifying both the diversity and specialization of a partner population based on the concept of mutual information. Then, we observe that the recently proposed cross-play minimization (XP-min) technique produces diverse and specialized partners. However, the generated partners are overfit, reducing their usefulness as training partners. To address this, we propose simple methods, based on reinforcement learning and supervised learning, for extracting the diverse and specialized behaviors of XP-min generated partners but not their overfitness. We demonstrate empirically that the proposed method effectively removes overfitness, and extracted populations produce more robust generalist agents compared to the source XP-min populations.

Prior Unsupervised Domain Adaptation (UDA) methods often aim to train a domain-invariant feature extractor, which may hinder the model from learning sufficiently discriminative features. To tackle this, a line of works based on prompt learning leverages the power of large-scale pre-trained vision-language models to learn both domain-invariant and specific features through a set of domain-agnostic and domain-specific learnable prompts. Those studies typically enforce invariant constraints on representation, output, or prompt space to learn such prompts. Differently, we cast UDA as a multiple-objective optimization problem in which each objective is represented by a domain loss. Under this new framework, we propose aligning per-objective gradients to foster consensus between them. Additionally, to prevent potential overfitting when fine-tuning this deep learning architecture, we penalize the norm of these gradients. To achieve these goals, we devise a practical gradient update procedure that can work under both single-source and multi-source UDA. Empirically, our method consistently surpasses other vision language model adaptation methods by a large margin on a wide range of benchmarks. The implementation is available at https://github.com/VietHoang1512/PGA.

In ImageNet-condensation, the storage for auxiliary soft labels exceeds that of the condensed dataset by over 30 times. However, are large-scale soft labels necessary for large-scale dataset distillation? In this paper, we first discover that the high within-class similarity in condensed datasets necessitates the use of large-scale soft labels. This high within-class similarity can be attributed to the fact that previous methods use samples from different classes to construct a single batch for batch normalization (BN) matching. To reduce the within-class similarity, we introduce class-wise supervision during the image synthesizing process by batching the samples within classes, instead of across classes. As a result, we can increase within-class diversity and reduce the size of required soft labels. A key benefit of improved image diversity is that soft label compression can be achieved through simple random pruning, eliminating the need for complex rule-based strategies. Experiments validate our discoveries. For example, when condensing ImageNet-1K to 200 images per class, our approach compresses the required soft labels from 113 GB to 2.8 GB (40$\times$ compression) with a 2.6\% performance gain. Code is available at: https://github.com/he-y/soft-label-pruning-for-dataset-distillation

Data valuation is a class of techniques for quantitatively assessing the value of data for applications like pricing in data marketplaces. Existing data valuation methods define a value for a discrete dataset. However, in many use cases, users are interested in not only the value of the dataset, but that of the distribution from which the dataset was sampled. For example, consider a buyer trying to evaluate whether to purchase data from different vendors. The buyer may observe (and compare) only a small preview sample from each vendor, to decide which vendor's data distribution is most useful to the buyer and purchase. The core question is how should we compare the values of data distributions from their samples? Under a Huber characterization of the data heterogeneity across vendors, we propose a maximum mean discrepancy (MMD)-based valuation method which enables theoretically principled and actionable policies for comparing data distributions from samples. We empirically demonstrate that our method is sample-efficient and effective in identifying valuable data distributions against several existing baselines, on multiple real-world datasets (e.g., network intrusion detection, credit card fraud detection) and downstream applications (classification, regression).

Tandem mass spectrometry has played a pivotal role in advancing proteomics, enabling the high-throughput analysis of protein composition in biological tissues. Despite the development of several deep learning methods for predicting amino acid sequences (peptides) responsible for generating the observed mass spectra, training data biases hinder further advancements of \emph{de novo} peptide sequencing. Firstly, prior methods struggle to identify amino acids with Post-Translational Modifications (PTMs) due to their lower frequency in training data compared to canonical amino acids, further resulting in unsatisfactory peptide sequencing performance. Secondly, various noise and missing peaks in mass spectra reduce the reliability of training data (Peptide-Spectrum Matches, PSMs). To address these challenges, we propose AdaNovo, a novel and domain knowledge-inspired framework that calculates Conditional Mutual Information (CMI) between the mass spectra and amino acids or peptides, using CMI for robust training against above biases. Extensive experiments indicate that AdaNovo outperforms previous competitors on the widely-used 9-species benchmark, meanwhile yielding 3.6\% - 9.4\% improvements in PTMs identification. The supplements contain the code.

As AI systems pervade human life, ensuring that large language models (LLMs) make safe decisions remains a significant challenge. We introduce the Governance of the Commons Simulation (GovSim), a generative simulation platform designed to study strategic interactions and cooperative decision-making in LLMs. In GovSim, a society of AI agents must collectively balance exploiting a common resource with sustaining it for future use. This environment enables the study of how ethical considerations, strategic planning, and negotiation skills impact cooperative outcomes. We develop an LLM-based agent architecture and test it with the leading open and closed LLMs. We find that all but the most powerful LLM agents fail to achieve a sustainable equilibrium in GovSim, with the highest survival rate below 54%. Ablations reveal that successful multi-agent communication between agents is critical for achieving cooperation in these cases. Furthermore, our analyses show that the failure to achieve sustainable cooperation in most LLMs stems from their inability to formulate and analyze hypotheses about the long-term effects of their actions on the equilibrium of the group. Finally, we show that agents that leverage "Universalization"-based reasoning, a theory of moral thinking, are able to achieve significantly better sustainability. Taken together, GovSim enables us to study the mechanisms that underlie sustainable self-government with specificity and scale. We open source the full suite of our research results, including the simulation environment, agent prompts, and a comprehensive web interface.

Mixture of Experts (MoE) models based on Transformer architecture are pushing the boundaries of language and vision tasks. The allure of these models lies in their ability to substantially increase the parameter count without a corresponding increase in FLOPs. Most widely adopted MoE models are discontinuous with respect to their parameters - often referred to as *sparse*. At the same time, existing continuous MoE designs either lag behind their sparse counterparts or are incompatible with autoregressive decoding. Motivated by the observation that the adaptation of fully continuous methods has been an overarching trend in Deep Learning, we develop Mixture of Tokens (MoT), a simple, continuous architecture that is capable of scaling the number of parameters similarly to sparse MoE models. Unlike conventional methods, MoT assigns mixtures of tokens from different examples to each expert. This architecture is fully compatible with autoregressive training and generation. Our best models not only achieve a 3x increase in training speed over dense Transformer models in language pretraining but also match the performance of state-of-the-art MoE architectures. Additionally, a close connection between MoT and MoE is demonstrated through a novel technique we call *transition tuning*.

This work presents BAdam, an optimization method that leverages the block coordinate descent (BCD) framework with Adam's update rule. BAdam offers a memory efficient approach to the full parameter finetuning of large language models. We conduct a theoretical convergence analysis for BAdam in the deterministic case. Experimentally, we apply BAdam to finetune the Llama 3-8B and Llama 3-70B models using a single RTX3090-24GB GPU and 4 A100-80GB GPUs, respectively. The results confirm BAdam's efficiency in terms of memory usage, running time, and optimization capability. Furthermore, the downstream performance evaluation based on MT-bench and math benchmarks shows that BAdam outperforms existing memory efficient baselines such as LoRA. It also demonstrates that BAdam can achieve comparable or even superior performance compared to Adam. Finally, the ablation study using SGD's update rule illustrates the suitability of BCD for finetuning LLMs. Our code can be easily integrated into any PyTorch-based codebase and is available at https://github.com/Ledzy/BAdam.

Learning algorithms are often used to make decisions in sequential decision-making environments. In multi-agent settings, the decisions of each agent can affect the utilities/losses of the other agents. Therefore, if an agent is good at anticipating the behavior of the other agents, in particular how they will make decisions in each round as a function of their experience that far, it could try to judiciously make its own decisions over the rounds of the interaction so as to influence the other agents to behave in a way that ultimately benefits its own utility. In this paper, we study repeated two-player games involving two types of agents: a learner, which employs an online learning algorithm to choose its strategy in each round; and an optimizer, which knows the learner's utility function and the learner's online learning algorithm. The optimizer wants to plan ahead to maximize its own utility, while taking into account the learner's behavior. We provide two results: a positive result for repeated zero-sum games and a negative result for repeated general-sum games. Our positive result is an algorithm for the optimizer, which exactly maximizes its utility against a learner that plays the Replicator Dynamics --- the continuous-time analogue of Multiplicative Weights Update (MWU). Additionally, we use this result to provide an algorithm for the optimizer against MWU, i.e.~for the discrete-time setting, which guarantees an average utility for the optimizer that is higher than the value of the one-shot game. Our negative result shows that, unless P=NP, there is no Fully Polynomial Time Approximation Scheme (FPTAS) for maximizing the utility of an optimizer against a learner that best-responds to the history in each round. Yet, this still leaves open the question of whether there exists a polynomial-time algorithm that optimizes the utility up to $o(T)$.

Novel view synthesis of dynamic scenes is becoming important in various applications, including augmented and virtual reality. We propose a novel 4D Gaussian Splatting (4DGS) algorithm for dynamic scenes from casually recorded monocular videos. To overcome the overfitting problem of existing work for these real-world videos, we introduce an uncertainty-aware regularization that identifies uncertain regions with few observations and selectively imposes additional priors based on diffusion models and depth smoothness on such regions. This approach improves both the performance of novel view synthesis and the quality of training image reconstruction. We also identify the initialization problem of 4DGS in fast-moving dynamic regions, where the Structure from Motion (SfM) algorithm fails to provide reliable 3D landmarks. To initialize Gaussian primitives in such regions, we present a dynamic region densification method using the estimated depth maps and scene flow. Our experiments show that the proposed method improves the performance of 4DGS reconstruction from a video captured by a handheld monocular camera and also exhibits promising results in few-shot static scene reconstruction.

Multi-instance point cloud registration aims to estimate the pose of all instances of a model point cloud in the whole scene. Existing methods all adopt the strategy of first obtaining the global correspondence and then clustering to obtain the pose of each instance. However, due to the cluttered and occluded objects in the scene, it is difficult to obtain an accurate correspondence between the model point cloud and all instances in the scene. To this end, we propose a simple yet powerful 3D focusing-and-matching network for multi-instance point cloud registration by learning the multiple pair-wise point cloud registration. Specifically, we first present a 3D multi-object focusing module to locate the center of each object and generate object proposals. By using self-attention and cross-attention to associate the model point cloud with structurally similar objects, we can locate potential matching instances by regressing object centers. Then, we propose a 3D dual-masking instance matching module to estimate the pose between the model point cloud and each object proposal. It performs instance mask and overlap mask masks to accurately predict the pair-wise correspondence. Extensive experiments on two public benchmarks, Scan2CAD and ROBI, show that our method achieves a new state-of-the-art performance on the multi-instance point cloud registration task.

Denoising diffusion models (DDMs) offer a flexible framework for sampling from high dimensional data distributions. DDMs generate a path of probability distributions interpolating between a reference Gaussian distribution and a data distribution by incrementally injecting noise into the data. To numerically simulate the sampling process, a discretisation schedule from the reference back towards clean data must be chosen. An appropriate discretisation schedule is crucial to obtain high quality samples. However, beyond hand crafted heuristics, a general method for choosing this schedule remains elusive. This paper presents a novel algorithm for adaptively selecting an optimal discretisation schedule with respect to a cost that we derive. Our cost measures the work done by the simulation procedure to transport samples from one point in the diffusion path to the next. Our method does not require hyperparameter tuning and adapts to the dynamics and geometry of the diffusion path. Our algorithm only involves the evaluation of the estimated Stein score, making it scalable to existing pre-trained models at inference time and online during training. We find that our learned schedule recovers performant schedules previously only discovered through manual search and obtains competitive FID scores on image datasets.

Querying complex models for precise information (e.g. traffic models, database systems, large ML models) often entails intense computations and results in long response times. Thus, weaker models which give imprecise results quickly can be advantageous, provided inaccuracies can be resolved using few queries to a stronger model. In the fundamental problem of computing a maximum-weight basis of a matroid, a well-known generalization of many combinatorial optimization problems, algorithms have access to a clean oracle to query matroid information. We additionally equip algorithms with a fast but dirty oracle. We design and analyze practical algorithms which only use few clean queries w.r.t. the quality of the dirty oracle, while maintaining robustness against arbitrarily poor dirty oracles, approaching the performance of classic algorithms for the given problem. Notably, we prove that our algorithms are, in many respects, best-possible. Further, we outline extensions to other matroid oracle types, non-free dirty oracles and other matroid problems.

Despite their widespread use, the mechanisms by which large language models (LLMs) represent and regulate uncertainty in next-token predictions remain largely unexplored. This study investigates two critical components believed to influence this uncertainty: the recently discovered entropy neurons and a new set of components that we term token frequency neurons. Entropy neurons are characterized by an unusually high weight norm and influence the final layer normalization (LayerNorm) scale to effectively scale down the logits. Our work shows that entropy neurons operate by writing onto an \textit{unembedding null space}, allowing them to impact the residual stream norm with minimal direct effect on the logits themselves. We observe the presence of entropy neurons across a range of models, up to 7 billion parameters. On the other hand, token frequency neurons, which we discover and describe here for the first time, boost or suppress each token’s logit proportionally to its log frequency, thereby shifting the output distribution towards or away from the unigram distribution. Finally, we present a detailed case study where entropy neurons actively manage confidence: the setting of induction, i.e. detecting and continuing repeated subsequences.