NeurIPS 2024 论文列表

We present AROMA (Attentive Reduced Order Model with Attention), a framework designed to enhance the modeling of partial differential equations (PDEs) using local neural fields. Our flexible encoder-decoder architecture can obtain smooth latent representations of spatial physical fields from a variety of data types, including irregular-grid inputs and point clouds. This versatility eliminates the need for patching and allows efficient processing of diverse geometries. The sequential nature of our latent representation can be interpreted spatially and permits the use of a conditional transformer for modeling the temporal dynamics of PDEs. By employing a diffusion-based formulation, we achieve greater stability and enable longer rollouts compared to conventional MSE training. AROMA's superior performance in simulating 1D and 2D equations underscores the efficacy of our approach in capturing complex dynamical behaviors.

How can diffusion models process 3D geometries in a coarse-to-fine manner, akin to our multiscale view of the world? In this paper, we address the question by focusing on a fundamental biochemical problem of generating 3D molecular conformers conditioned on molecular graphs in a multiscale manner. Our approach consists of two hierarchical stages: i) generation of coarse-grained fragment-level 3D structure from the molecular graph, and ii) generation of fine atomic details from the coarse-grained approximated structure while allowing the latter to be adjusted simultaneously. For the challenging second stage, which demands preserving coarse-grained information while ensuring SE(3) equivariance, we introduce a novel generative model termed Equivariant Blurring Diffusion (EBD), which defines a forward process that moves towards the fragment-level coarse-grained structure by blurring the fine atomic details of conformers, and a reverse process that performs the opposite operation using equivariant networks. We demonstrate the effectiveness of EBD by geometric and chemical comparison to state-of-the-art denoising diffusion models on a benchmark of drug-like molecules. Ablation studies draw insights on the design of EBD by thoroughly analyzing its architecture, which includes the design of the loss function and the data corruption process. Codes are released at https://github.com/Shen-Lab/EBD.

Models trained with self-supervised learning objectives have recently matched or surpassed models trained with traditional supervised object recognition in their ability to predict neural responses of object-selective neurons in the primate visual system. A self-supervised learning objective is arguably a more biologically plausible organizing principle, as the optimization does not require a large number of labeled examples. However, typical self-supervised objectives may result in network representations that are overly invariant to changes in the input. Here, we show that a representation with structured variability to the input transformations is better aligned with known features of visual perception and neural computation. We introduce a novel framework for converting standard invariant SSL losses into "contrastive-equivariant" versions that encourage preserving aspects of the input transformation without supervised access to the transformation parameters. We further demonstrate that our proposed method systematically increases models' ability to predict responses in macaque inferior temporal cortex. Our results demonstrate the promise of incorporating known features of neural computation into task-optimization for building better models of visual cortex.

We propose reconstruction advantage measures to audit label privatization mechanisms. A reconstruction advantage measure quantifies the increase in an attacker's ability to infer the true label of an unlabeled example when provided with a private version of the labels in a dataset (e.g., aggregate of labels from different users or noisy labels output by randomized response), compared to an attacker that only observes the feature vectors, but may have prior knowledge of the correlation between features and labels. We consider two such auditing measures: one additive, and on multiplicative. These cover previous approaches taken in the literature on empirical auditing and differential privacy. These measures allow us to place a variety of proposed privatization schemes---some differentially private, some not---on the same footing. We analyze these measures theoretically under a distributional model which, we claim, encapsulates reasonable adversarial settings. We also quantify their behavior empirically on real and simulated prediction tasks. Across a range of experimental settings, we find that differentially private schemes dominate or match the privacy-utility tradeoff of more heuristic approaches.

The study of cells and their responses to genetic or chemical perturbations promises to accelerate the discovery of therapeutics targets. However, designing adequate and insightful models for such data is difficult because the response of a cell to perturbations essentially depends on contextual covariates (e.g., genetic background or type of the cell). There is therefore a need for models that can identify interactions between drugs and contextual covariates. This is crucial for discovering therapeutics targets, as such interactions may reveal drugs that affect certain cell types but not others. We tackle this problem with a novel Factorized Causal Representation (FCR) learning method, an identifiable deep generative model that reveals causal structure in single-cell perturbation data from several cell lines. FCR learns multiple cellular representations that are disentangled, comprised of covariate-specific (Z_x), treatment-specific (Z_t) and interaction-specific (Z_tx) representations. Based on recent advances of non-linear ICA theory, we prove the component-wise identifiability of Z_tx and block-wise identifiability of Z_t and Z_x. Then, we present our implementation of FCR, and empirically demonstrate that FCR outperforms state-of-the-art baselines in various tasks across four single-cell datasets.

Standard reinforcement learning (RL) agents never intelligently explore like a human (i.e. taking into account complex domain priors and adapting quickly based on previous exploration). Across episodes, RL agents struggle to perform even simple exploration strategies, for example systematic search that avoids exploring the same location multiple times. This poor exploration limits performance on challenging domains. Meta-RL is a potential solution, as unlike standard RL, meta-RL can *learn* to explore, and potentially learn highly complex strategies far beyond those of standard RL, strategies such as experimenting in early episodes to learn new skills, or conducting experiments to learn about the current environment. Traditional meta-RL focuses on the problem of learning to optimally balance exploration and exploitation to maximize the *cumulative reward* of the episode sequence (e.g., aiming to maximize the total wins in a tournament -- while also improving as a player). We identify a new challenge with state-of-the-art cumulative-reward meta-RL methods. When optimal behavior requires exploration that sacrifices immediate reward to enable higher subsequent reward, existing state-of-the-art cumulative-reward meta-RL methods become stuck on the local optimum of failing to explore. Our method, First-Explore, overcomes this limitation by learning two policies: one to solely explore, and one to solely exploit. When exploring requires forgoing early-episode reward, First-Explore significantly outperforms existing cumulative meta-RL methods. By identifying and solving the previously unrecognized problem of forgoing reward in early episodes, First-Explore represents a significant step towards developing meta-RL algorithms capable of human-like exploration on a broader range of domains.

Which transformer scaling regimes are able to perfectly solve different classes of algorithmic problems? While tremendous empirical advances have been attained by transformer-based neural networks, a theoretical understanding of their algorithmic reasoning capabilities in realistic parameter regimes is lacking. We investigate this question in terms of the network’s depth, width, and number of extra tokens for algorithm execution. Our novel representational hierarchy separates 9 algorithmic reasoning problems into classes solvable by transformers in different realistic parameter scaling regimes. We prove that logarithmic depth is necessary and sufficient for tasks like graph connectivity, while single-layer transformers with small embedding dimensions can solve contextual retrieval tasks. We also support our theoretical analysis with ample empirical evidence using the GraphQA benchmark. These results show that transformers excel at many graph reasoning tasks, even outperforming specialized graph neural networks.

Visual recognition of materials and their states is essential for understanding the physical world, from identifying wet regions on surfaces or stains on fabrics to detecting infected areas or minerals in rocks. Collecting data that captures this vast variability is complex due to the scattered and gradual nature of material states. Manually annotating real-world images is constrained by cost and precision, while synthetic data, although accurate and inexpensive, lacks real-world diversity. This work aims to bridge this gap by infusing patterns automatically extracted from real-world images into synthetic data. Hence, patterns collected from natural images are used to generate and map materials into synthetic scenes. This unsupervised approach captures the complexity of the real world while maintaining the precision and scalability of synthetic data. We also present the first comprehensive benchmark for zero-shot material state segmentation, utilizing real-world images across a diverse range of domains, including food, soils, construction, plants, liquids, and more, each appears in various states such as wet, dry, infected, cooked, burned, and many others. The annotation includes partial similarity between regions with similar but not identical materials and hard segmentation of only identical material states. This benchmark eluded top foundation models, exposing the limitations of existing data collection methods. Meanwhile, nets trained on the infused data performed significantly better on this and related tasks. The dataset, code, and trained model are publicly available. We also share 300,000 extracted textures and SVBRDF/PBR materials to facilitate future datasets generation.

The use of guidance in diffusion models was originally motivated by the premise that the guidance-modified score is that of the data distribution tilted by a conditional likelihood raised to some power. In this work we clarify this misconception by rigorously proving that guidance fails to sample from the intended tilted distribution. Our main result is to give a fine-grained characterization of the dynamics of guidance in two cases, (1) mixtures of compactly supported distributions and (2) mixtures of Gaussians, which reflect salient properties of guidance that manifest on real-world data. In both cases, we prove that as the guidance parameter increases, the guided model samples more heavily from the boundary of the support of the conditional distribution. We also prove that for any nonzero level of score estimation error, sufficiently large guidance will result in sampling away from the support, theoretically justifying the empirical finding that large guidance results in distorted generations. In addition to verifying these results empirically in synthetic settings, we also show how our theoretical insights can offer useful prescriptions for practical deployment.

Within the realm of Computer-Aided Design (CAD), Boundary-Representation (B-Rep) is the standard option for modeling shapes. We present SpelsNet, a neural architecture for the segmentation of 3D point clouds into surface primitive elements under topological supervision of its B-Rep graph structure. We also propose a point-to-BRep adjacency representation that allows for adapting conventional Linear Algebraic Representation of B-Rep graph structure to the point cloud domain. Thanks to this representation, SpelsNet learns from both spatial and topological domains to enable accurate and topologically consistent surface primitive element segmentation. In particular, SpelsNet is composed of two main components; (1) a supervised 3D spatial segmentation head that outputs B-Rep element types and memberships; (2) a graph-based head that leverages the proposed topological supervision. To enable the learning of SpelsNet with the proposed point-to-BRep adjacency supervision, we extend two existing CAD datasets with the required annotations, and conduct a thorough experimental validation on them. The obtained results showcase the efficacy of SpelsNet and its topological supervision compared to a set of baselines and state-of-the-art approaches.

We revisit the recently developed framework of proportionally fair clustering, where the goal is to provide group fairness guarantees that become stronger for groups of data points that are large and cohesive. Prior work applies this framework to centroid-based clustering, where points are partitioned into clusters, and the cost to each data point is measured by its distance to a centroid assigned to its cluster. However, real-life applications often do not require such centroids. We extend the theory of proportionally fair clustering to non-centroid clustering by considering a variety of cost functions, both metric and non-metric, for a data point to be placed in a cluster with other data points. Our results indicate that Greedy Capture, a clustering algorithm developed for centroid clustering, continues to provide strong proportional fairness guarantees for non-centroid clustering, although the guarantees are significantly different and establishing them requires novel proof ideas. We also design algorithms for auditing proportional fairness of a given clustering solution. We conduct experiments on real data which suggest that traditional clustering algorithms are highly unfair, while our algorithms achieve strong fairness guarantees with a moderate loss in common clustering objectives.

Large Language Models (LLMs) are typically harmless but remain vulnerable to carefully crafted prompts known as ``jailbreaks'', which can bypass protective measures and induce harmful behavior. Recent advancements in LLMs have incorporated moderation guardrails that can filter outputs, which trigger processing errors for certain malicious questions. Existing red-teaming benchmarks often neglect to include questions that trigger moderation guardrails, making it difficult to evaluate jailbreak effectiveness. To address this issue, we introduce JAMBench, a harmful behavior benchmark designed to trigger and evaluate moderation guardrails. JAMBench involves 160 manually crafted instructions covering four major risk categories at multiple severity levels. Furthermore, we propose a jailbreak method, JAM (Jailbreak Against Moderation), designed to attack moderation guardrails using jailbreak prefixes to bypass input-level filters and a fine-tuned shadow model functionally equivalent to the guardrail model to generate cipher characters to bypass output-level filters. Our extensive experiments on four LLMs demonstrate that JAM achieves higher jailbreak success ($\sim$ $\times$ 19.88) and lower filtered-out rates ($\sim$ $\times$ 1/6) than baselines.

Parameter-efficient fine-tuning (PEFT) is an effective method for adapting pre-trained vision models to downstream tasks by tuning a small subset of parameters. Among PEFT methods, sparse tuning achieves superior performance by only adjusting the weights most relevant to downstream tasks, rather than densely tuning the whole weight matrix. However, this performance improvement has been accompanied by increases in memory usage, which stems from two factors, i.e., the storage of the whole weight matrix as learnable parameters in the optimizer and the additional storage of tunable weight indexes. In this paper, we propose a method named SNELL (Sparse tuning with kerNELized LoRA) for sparse tuning with low memory usage. To achieve low memory usage, SNELL decomposes the tunable matrix for sparsification into two learnable low-rank matrices, saving from the costly storage of the whole original matrix. A competition-based sparsification mechanism is further proposed to avoid the storage of tunable weight indexes. To maintain the effectiveness of sparse tuning with low-rank matrices, we extend the low-rank decomposition by applying nonlinear kernel functions to the whole-matrix merging. Consequently, we gain an increase in the rank of the merged matrix, enhancing the ability of SNELL in adapting the pre-trained models to downstream tasks. Extensive experiments on multiple downstream tasks show that SNELL achieves state-of-the-art performance with low memory usage, endowing PEFT with sparse tuning to large-scale models. Codes are available at https://github.com/ssfgunner/SNELL.

Animals survive in dynamic environments changing at arbitrary timescales, but such data distribution shifts are a challenge to neural networks. To adapt to change, neural systems may change a large number of parameters, which is a slow process involving forgetting past information. In contrast, animals leverage distribution changes to segment their stream of experience into tasks and associate them with internal task abstracts. Animals can then respond flexibly by selecting the appropriate task abstraction. However, how such flexible task abstractions may arise in neural systems remains unknown. Here, we analyze a linear gated network where the weights and gates are jointly optimized via gradient descent, but with neuron-like constraints on the gates including a faster timescale, non-negativity, and bounded activity. We observe that the weights self-organize into modules specialized for tasks or sub-tasks encountered, while the gates layer forms unique representations that switch the appropriate weight modules (task abstractions). We analytically reduce the learning dynamics to an effective eigenspace, revealing a virtuous cycle: fast adapting gates drive weight specialization by protecting previous knowledge, while weight specialization in turn increases the update rate of the gating layer. Task switching in the gating layer accelerates as a function of curriculum block size and task training, mirroring key findings in cognitive neuroscience. We show that the discovered task abstractions support generalization through both task and subtask composition, and we extend our findings to a non-linear network switching between two tasks. Overall, our work offers a theory of cognitive flexibility in animals as arising from joint gradient descent on synaptic and neural gating in a neural network architecture.

The generation of equilibrium samples of molecular systems has been a long-standing problem in statistical physics. Boltzmann Generators are a generative machine learning method that addresses this issue by learning a transformation via a normalizing flow from a simple prior distribution to the target Boltzmann distribution of interest. Recently, flow matching has been employed to train Boltzmann Generators for small molecular systems in Cartesian coordinates. We extend this work and propose a first framework for Boltzmann Generators that are transferable across chemical space, such that they predict zero-shot Boltzmann distributions for test molecules without being retraining for these systems. These transferable Boltzmann Generators allow approximate sampling from the target distribution of unseen systems, as well as efficient reweighting to the target Boltzmann distribution. The transferability of the proposed framework is evaluated on dipeptides, where we show that it generalizes efficiently to unseen systems. Furthermore, we demonstrate that our proposed architecture enhances the efficiency of Boltzmann Generators trained on single molecular systems.

In recent years, learned image compression (LIC) technologies have surpassed conventional methods notably in terms of rate-distortion (RD) performance. Most present learned techniques are VAE-based with an autoregressive entropy model, which obviously promotes the RD performance by utilizing the decoded causal context. However, extant methods are highly dependent on the fixed hand-crafted causal context. The question of how to guide the auto-encoder to generate a more effective causal context benefit for the autoregressive entropy models is worth exploring. In this paper, we make the first attempt in investigating the way to explicitly adjust the causal context with our proposed Causal Context Adjustment loss (CCA-loss). By imposing the CCA-loss, we enable the neural network to spontaneously adjust important information into the early stage of the autoregressive entropy model. Furthermore, as transformer technology develops remarkably, variants of which have been adopted by many state-of-the-art (SOTA) LIC techniques. The existing computing devices have not adapted the calculation of the attention mechanism well, which leads to a burden on computation quantity and inference latency. To overcome it, we establish a convolutional neural network (CNN) image compression model and adopt the unevenly channel-wise grouped strategy for high efficiency. Ultimately, the proposed CNN-based LIC network trained with our Causal Context Adjustment loss attains a great trade-off between inference latency and rate-distortion performance.

Understanding connections between artificial and biological intelligent systems can reveal fundamental principles of general intelligence. While many artificial intelligence models have a neuroscience counterpart, such connections are largely missing in Transformer models and the self-attention mechanism. Here, we examine the relationship between interacting attention heads and human episodic memory. We focus on induction heads, which contribute to in-context learning in Transformer-based large language models (LLMs). We demonstrate that induction heads are behaviorally, functionally, and mechanistically similar to the contextual maintenance and retrieval (CMR) model of human episodic memory. Our analyses of LLMs pre-trained on extensive text data show that CMR-like heads often emerge in the intermediate and late layers, qualitatively mirroring human memory biases. The ablation of CMR-like heads suggests their causal role in in-context learning. Our findings uncover a parallel between the computational mechanisms of LLMs and human memory, offering valuable insights into both research fields.

Unsupervised Domain Adaptation has been an efficient approach to transferring the semantic segmentation model across data distributions. Meanwhile, the recent Open-vocabulary Semantic Scene understanding based on large-scale vision language models is effective in open-set settings because it can learn diverse concepts and categories. However, these prior methods fail to generalize across different camera views due to the lack of cross-view geometric modeling. At present, there are limited studies analyzing cross-view learning. To address this problem, we introduce a novel Unsupervised Cross-view Adaptation Learning approach to modeling the geometric structural change across views in Semantic Scene Understanding. First, we introduce a novel Cross-view Geometric Constraint on Unpaired Data to model structural changes in images and segmentation masks across cameras. Second, we present a new Geodesic Flow-based Correlation Metric to efficiently measure the geometric structural changes across camera views. Third, we introduce a novel view-condition prompting mechanism to enhance the view-information modeling of the open-vocabulary segmentation network in cross-view adaptation learning. The experiments on different cross-view adaptation benchmarks have shown the effectiveness of our approach in cross-view modeling, demonstrating that we achieve State-of-the-Art (SOTA) performance compared to prior unsupervised domain adaptation and open-vocabulary semantic segmentation methods.

We investigate the entity alignment (EA) problem with unlabeled dangling cases, meaning that partial entities have no counterparts in the other knowledge graph (KG), yet these entities are unlabeled. The problem arises when the source and target graphs are of different scales, and it is much cheaper to label the matchable pairs than the dangling entities. To address this challenge, we propose the framework \textit{Lambda} for dangling detection and entity alignment. Lambda features a GNN-based encoder called KEESA with a spectral contrastive learning loss for EA and a positive-unlabeled learning algorithm called iPULE for dangling detection. Our dangling detection module offers theoretical guarantees of unbiasedness, uniform deviation bounds, and convergence. Experimental results demonstrate that each component contributes to overall performances that are superior to baselines, even when baselines additionally exploit 30\% of dangling entities labeled for training.