NeurIPS 2024 Papers

Toxicity classification in textual content remains a significant problem. Data with labels from a single annotator fall short of capturing the diversity of human perspectives. Therefore, there is a growing need to incorporate crowdsourced annotations for training an effective toxicity classifier. Additionally, the standard approach to training a classifier using empirical risk minimization (ERM) may fail to address the potential shifts between the training set and testing set due to exploiting spurious correlations. This work introduces a novel bi-level optimization framework that integrates crowdsourced annotations with the soft-labeling technique and optimizes the soft-label weights by Group Distributionally Robust Optimization (GroupDRO) to enhance the robustness against out-of-distribution (OOD) risk. We theoretically prove the convergence of our bi-level optimization algorithm. Experimental results demonstrate that our approach outperforms existing baseline methods in terms of both average and worst-group accuracy, confirming its effectiveness in leveraging crowdsourced annotations to achieve more effective and robust toxicity classification.

Spiking neural networks (SNNs), inspired by biological processes, use spike signals for inter-layer communication, presenting an energy-efficient alternative to traditional neural networks. To realize the theoretical advantages of SNNs in energy efficiency, it is essential to deploy them onto neuromorphic chips. On clock-driven synchronous chips, employing shorter time steps can enhance energy efficiency but reduce SNN performance. Compared to the clock-driven synchronous chip, the event-driven asynchronous chip achieves much lower energy consumption but only supports some specific network operations. Recently, a series of SNN projects have achieved tremendous success, significantly improving the SNN's performance. However, event-driven asynchronous chips do not support some of the proposed structures, making it impossible to integrate these SNNs into asynchronous hardware. In response to these problems, we propose the Spiking Token Mixer (STMixer) architecture, which consists exclusively of operations supported by asynchronous scenarios, including convolutional, fully connected layers and residual paths. Our series of experiments also demonstrates that STMixer achieves performance on par with spiking transformers in synchronous scenarios with very low timesteps. This indicates its ability to achieve the same level of performance with lower power consumption in synchronous scenarios. The codes are available at \url{https://github.com/brain-intelligence-lab/STMixer_demo}.

Learning complex physical dynamics purely from data is challenging due to the intrinsic properties of systems to be satisfied. Incorporating physics-informed priors, such as in Hamiltonian Neural Networks (HNNs), achieves high-precision modeling for energy-conservative systems. However, real-world systems often deviate from strict energy conservation and follow different physical priors. To address this, we present a framework that achieves high-precision modeling for a wide range of dynamical systems from the numerical aspect, by enforcing Time-Reversal Symmetry (TRS) via a novel regularization term. It helps preserve energies for conservative systems while serving as a strong inductive bias for non-conservative, reversible systems. While TRS is a domain-specific physical prior, we present the first theoretical proof that TRS loss can universally improve modeling accuracy by minimizing higher-order Taylor terms in ODE integration, which is numerically beneficial to various systems regardless of their properties, even for irreversible systems. By integrating the TRS loss within neural ordinary differential equation models, the proposed model TREAT demonstrates superior performance on diverse physical systems. It achieves a significant 11.5% MSE improvement in a challenging chaotic triple-pendulum scenario, underscoring TREAT’s broad applicability and effectiveness.

We introduce the **A**utoregressive **P**DE **E**mulator Benchmark (APEBench), a comprehensive benchmark suite to evaluate autoregressive neural emulators for solving partial differential equations. APEBench is based on JAX and provides a seamlessly integrated differentiable simulation framework employing efficient pseudo-spectral methods, enabling 46 distinct PDEs across 1D, 2D, and 3D. Facilitating systematic analysis and comparison of learned emulators, we propose a novel taxonomy for unrolled training and introduce a unique identifier for PDE dynamics that directly relates to the stability criteria of classical numerical methods. APEBench enables the evaluation of diverse neural architectures, and unlike existing benchmarks, its tight integration of the solver enables support for differentiable physics training and neural-hybrid emulators. Moreover, APEBench emphasizes rollout metrics to understand temporal generalization, providing insights into the long-term behavior of emulating PDE dynamics. In several experiments, we highlight the similarities between neural emulators and numerical simulators. The code is available at [github.com/tum-pbs/apebench](https://github.com/tum-pbs/apebench) and APEBench can be installed via `pip install apebench`.

Recent advances in multi-modal algorithms have driven and been driven by the increasing availability of large image-text datasets, leading to significant strides in various fields, including computational pathology. However, in most existing medical image-text datasets, the text typically provides high-level summaries that may not sufficiently describe sub-tile regions within a large pathology image. For example, an image might cover an extensive tissue area containing cancerous and healthy regions, but the accompanying text might only specify that this image is a cancer slide, lacking the nuanced details needed for in-depth analysis. In this study, we introduce STimage-1K4M, a novel dataset designed to bridge this gap by providing genomic features for sub-tile images. STimage-1K4M contains 1,149 images derived from spatial transcriptomics data, which captures gene expression information at the level of individual spatial spots within a pathology image. Specifically, each image in the dataset is broken down into smaller sub-image tiles, with each tile paired with $15,000-30,000$ dimensional gene expressions. With $4,293,195$ pairs of sub-tile images and gene expressions, STimage-1K4M offers unprecedented granularity, paving the way for a wide range of advanced research in multi-modal data analysis an innovative applications in computational pathology, and beyond.

Concept Bottleneck Models (CBMs) have emerged as a promising interpretable method whose final prediction is based on intermediate, human-understandable concepts rather than the raw input. Through time-consuming manual interventions, a user can correct wrongly predicted concept values to enhance the model's downstream performance. We propose *Stochastic Concept Bottleneck Models* (SCBMs), a novel approach that models concept dependencies. In SCBMs, a single-concept intervention affects all correlated concepts, thereby improving intervention effectiveness. Unlike previous approaches that model the concept relations via an autoregressive structure, we introduce an explicit, distributional parameterization that allows SCBMs to retain the CBMs' efficient training and inference procedure. Additionally, we leverage the parameterization to derive an effective intervention strategy based on the confidence region. We show empirically on synthetic tabular and natural image datasets that our approach improves intervention effectiveness significantly. Notably, we showcase the versatility and usability of SCBMs by examining a setting with CLIP-inferred concepts, alleviating the need for manual concept annotations.

Molecular representation learning has shown great success in advancing AI-based drug discovery. A key insight of many recent works is that the 3D geometric structure of molecules provides essential information about their physicochemical properties. Recently, denoising diffusion probabilistic models have achieved impressive performance in molecular 3D conformation generation. However, most existing molecular diffusion models treat each atom as an independent entity, overlooking the dependency among atoms within the substructures. This paper introduces a novel approach that enhances molecular representation learning by incorporating substructural information in the diffusion model framework. We propose a novel diffusion model termed SubgDiff for involving the molecular subgraph information in diffusion. Specifically, SubgDiff adopts three vital techniques: i) subgraph prediction, ii) expectation state, and iii) k-step same subgraph diffusion, to enhance the perception of molecular substructure in the denoising network. Experiments on extensive downstream tasks, especially the molecular force predictions, demonstrate the superior performance of our approach.

Universal image representations are critical in enabling real-world fine-grained and instance-level recognition applications, where objects and entities from any domain must be identified at large scale. Despite recent advances, existing methods fail to capture important domain-specific knowledge, while also ignoring differences in data distribution across different domains. This leads to a large performance gap between efficient universal solutions and expensive approaches utilising a collection of specialist models, one for each domain. In this work, we make significant strides towards closing this gap, by introducing a new learning technique, dubbed UDON (Universal Dynamic Online distillatioN). UDON employs multi-teacher distillation, where each teacher is specialized in one domain, to transfer detailed domain-specific knowledge into the student universal embedding. UDON's distillation approach is not only effective, but also very efficient, by sharing most model parameters between the student and all teachers, where all models are jointly trained in an online manner. UDON also comprises a sampling technique which adapts the training process to dynamically allocate batches to domains which are learned slower and require more frequent processing. This boosts significantly the learning of complex domains which are characterised by a large number of classes and long-tail distributions. With comprehensive experiments, we validate each component of UDON, and showcase significant improvements over the state of the art in the recent UnED benchmark. Code: https://github.com/nikosips/UDON.

Transformer-based architectures have been proven successful in detecting 3D objects from point clouds. However, the quadratic complexity of the attention mechanism struggles to encode rich information as point cloud resolution increases. Recently, state space models (SSM) such as Mamba have gained great attention due to their linear complexity and long sequence modeling ability for language understanding. To exploit the potential of Mamba on 3D scene-level perception, for the first time, we propose 3DET-Mamba, which is a novel SSM-based model designed for indoor 3d object detection. Specifically, we divide the point cloud into different patches and use a lightweight yet effective Inner Mamba to capture local geometric information. To observe the scene from a global perspective, we introduce a novel Dual Mamba module that models the point cloud in terms of spatial distribution and continuity. Additionally, we design a Query-aware Mamba module that decodes context features into object sets under the guidance of learnable queries. Extensive experiments demonstrate that 3DET-Mamba surpasses previous 3DETR on indoor 3D detection benchmarks such as ScanNet, improving AP25/AP50 from 65.0\%/47.0\% to 70.4\%/54.4\%, respectively.

Detecting and handling misspecified objectives, such as reward functions, has been widely recognized as one of the central challenges within the domain of Artificial Intelligence (AI) safety research. However, even with the recognition of the importance of this problem, we are unaware of any works that attempt to provide a clear definition for what constitutes (a) misspecified objectives and (b) successfully resolving such misspecifications. In this work, we use the theory of mind, i.e., the human user's beliefs about the AI agent, as a basis to develop a formal explanatory framework, called Expectation Alignment (EAL), to understand the objective misspecification and its causes. Our EAL framework not only acts as an explanatory framework for existing works but also provides us with concrete insights into the limitations of existing methods to handle reward misspecification and novel solution strategies. We use these insights to propose a new interactive algorithm that uses the specified reward to infer potential user expectations about the system behavior. We show how one can efficiently implement this algorithm by mapping the inference problem into linear programs. We evaluate our method on a set of standard Markov Decision Process (MDP) benchmarks.

Generalizable 3D Gaussian splitting (3DGS) can reconstruct new scenes from sparse-view observations in a feed-forward inference manner, eliminating the need for scene-specific retraining required in conventional 3DGS. However, existing methods rely heavily on epipolar priors, which can be unreliable in complex real-world scenes, particularly in non-overlapping and occluded regions. In this paper, we propose eFreeSplat, an efficient feed-forward 3DGS-based model for generalizable novel view synthesis that operates independently of epipolar line constraints. To enhance multiview feature extraction with 3D perception, we employ a self-supervised Vision Transformer (ViT) with cross-view completion pre-training on large-scale datasets. Additionally, we introduce an Iterative Cross-view Gaussians Alignment method to ensure consistent depth scales across different views. Our eFreeSplat represents a new paradigm for generalizable novel view synthesis. We evaluate eFreeSplat on wide-baseline novel view synthesis tasks using the RealEstate10K and ACID datasets. Extensive experiments demonstrate that eFreeSplat surpasses state-of-the-art baselines that rely on epipolar priors, achieving superior geometry reconstruction and novel view synthesis quality.

The rapid progress in artificial intelligence-generated content (AIGC), especially with diffusion models, has significantly advanced development of high-quality video generation. However, current video diffusion models exhibit demanding computational requirements and high peak memory usage, especially for generating longer and higher-resolution videos. These limitations greatly hinder the practical application of video diffusion models on standard hardware platforms. To tackle this issue, we present a novel, training-free framework named Streamlined Inference, which leverages the temporal and spatial properties of video diffusion models. Our approach integrates three core components: Feature Slicer, Operator Grouping, and Step Rehash. Specifically, Feature Slicer effectively partitions input features into sub-features and Operator Grouping processes each sub-feature with a group of consecutive operators, resulting in significant memory reduction without sacrificing the quality or speed. Step Rehash further exploits the similarity between adjacent steps in diffusion, and accelerates inference through skipping unnecessary steps. Extensive experiments demonstrate that our approach significantly reduces peak memory and computational overhead, making it feasible to generate high-quality videos on a single consumer GPU (e.g., reducing peak memory of Animatediff from 42GB to 11GB, featuring faster inference on 2080Ti).

Superconductivity is a fascinating phenomenon observed in certain materials under certain conditions. However, some critical aspects of it, such as the relationship between superconductivity and materials' chemical/structural features, still need to be understood. Recent successes of data-driven approaches in material science strongly inspire researchers to study this relationship with them, but a corresponding dataset is still lacking. Hence, we present a new dataset for data-driven approaches, namely SuperCon3D, containing both 3D crystal structures and experimental superconducting transition temperature (Tc) for the first time. Based on SuperCon3D, we propose two deep learning methods for designing high Tc superconductors. The first is SODNet, a novel equivariant graph attention model for screening known structures, which differs from existing models in incorporating both ordered and disordered geometric content. The second is a diffusion generative model DiffCSP-SC for creating new structures, which enables high Tc-targeted generation. Extensive experiments demonstrate that both our proposed dataset and models are advantageous for designing new high Tc superconducting candidates.

Despite the success of contrastive learning (CL) in vision and language, its theoretical foundations and mechanisms for building representations remain poorly understood. In this work, we build connections between noise contrastive estimation losses widely used in CL and distribution alignment with entropic optimal transport (OT). This connection allows us to develop a family of different losses and multistep iterative variants for existing CL methods. Intuitively, by using more information from the distribution of latents, our approach allows a more distribution-aware manipulation of the relationships within augmented sample sets. We provide theoretical insights and experimental evidence demonstrating the benefits of our approach for generalized contrastive alignment. Through this framework, it is possible to leverage tools in OT to build unbalanced losses to handle noisy views and customize the representation space by changing the constraints on alignment. By reframing contrastive learning as an alignment problem and leveraging existing optimization tools for OT, our work provides new insights and connections between different self-supervised learning models in addition to new tools that can be more easily adapted to incorporate domain knowledge into learning.

Multiple Instance Learning (MIL) is widely used in medical imaging classification to reduce the labeling effort. While only bag labels are available for training, one typically seeks predictions at both bag and instance levels (classification and localization tasks, respectively). Early MIL methods treated the instances in a bag independently. Recent methods account for global and local dependencies among instances. Although they have yielded excellent results in classification, their performance in terms of localization is comparatively limited. We argue that these models have been designed to target the classification task, while implications at the instance level have not been deeply investigated. Motivated by a simple observation -- that neighboring instances are likely to have the same label -- we propose a novel, principled, and flexible mechanism to model local dependencies. It can be used alone or combined with any mechanism to model global dependencies (e.g., transformers). A thorough empirical validation shows that our module leads to state-of-the-art performance in localization while being competitive or superior in classification. Our code is at https://github.com/Franblueee/SmMIL.

Despite the abundance of datasets available for assessing large language models (LLMs), the scarcity of continuous and reliable difficulty labels for individual data points, in most cases, curtails their capacity to benchmark model generalization performance across different levels of complexity. Addressing this limitation, we present Easy2Hard, an innovative collection of 6 benchmark datasets featuring standardized difficulty labels spanning a wide range of domains, such as mathematics and programming problems, chess puzzles, and reasoning questions, providing a much-needed tool for those in demand of a dataset with varying degrees of difficulty for LLM assessment. We estimate the difficulty of individual problems by leveraging the performance data of many human subjects and LLMs on prominent leaderboards. Harnessing the rich human performance data, we employ widely recognized difficulty ranking systems, including the Item Response Theory (IRT) and Glicko-2 models, to uniformly assign difficulty scores to problems. The Easy2Hard datasets distinguish themselves from previous collections by incorporating a significantly higher proportion of challenging problems, presenting a novel and demanding test for state-of-the-art LLMs. Through extensive experiments conducted with six state-of-the-art LLMs on the Easy2Hard datasets, we offer valuable insights into their performance and generalization capabilities across varying degrees of difficulty, setting the stage for future research in LLM generalization.

Time series forecasting is crucial for applications across multiple domains and various scenarios. Although Transformers have dramatically advanced the landscape of forecasting, their effectiveness remains debated. Recent findings have indicated that simpler linear models might outperform complex Transformer-based approaches, highlighting the potential for more streamlined architectures. In this paper, we shift the focus from evaluating the overall Transformer architecture to specifically examining the effectiveness of self-attention for time series forecasting. To this end, we introduce a new architecture, Cross-Attention-only Time Series transformer (CATS), that rethinks the traditional transformer framework by eliminating self-attention and leveraging cross-attention mechanisms instead. By establishing future horizon-dependent parameters as queries and enhanced parameter sharing, our model not only improves long-term forecasting accuracy but also reduces the number of parameters and memory usage. Extensive experiment across various datasets demonstrates that our model achieves superior performance with the lowest mean squared error and uses fewer parameters compared to existing models. The implementation of our model is available at: https://github.com/dongbeank/CATS.

Medical Vision-Language Pretraining (MedVLP) shows promise in learning generalizable and transferable visual representations from paired and unpaired medical images and reports. MedVLP can provide useful features to downstream tasks and facilitate adapting task-specific models to new setups using fewer examples. However, existing MedVLP methods often differ in terms of datasets, preprocessing, and finetuning implementations. This pose great challenges in evaluating how well a MedVLP method generalizes to various clinically-relevant tasks due to the lack of unified, standardized, and comprehensive benchmark. To fill this gap, we propose BenchX, a unified benchmark framework that enables head-to-head comparison and systematical analysis between MedVLP methods using public chest X-ray datasets. Specifically, BenchX is composed of three components: 1) Comprehensive datasets covering nine datasets and four medical tasks; 2) Benchmark suites to standardize data preprocessing, train-test splits, and parameter selection; 3) Unified finetuning protocols that accommodate heterogeneous MedVLP methods for consistent task adaptation in classification, segmentation, and report generation, respectively. Utilizing BenchX, we establish baselines for nine state-of-the-art MedVLP methods and found that the performance of some early MedVLP methods can be enhanced to surpass more recent ones, prompting a revisiting of the developments and conclusions from prior works in MedVLP. Our code are available at https://github.com/yangzhou12/BenchX.

In contextual dynamic pricing, a seller sequentially prices goods based on contextual information. Buyers will purchase products only if the prices are below their valuations. The goal of the seller is to design a pricing strategy that collects as much revenue as possible. We focus on two different valuation models. The first assumes that valuations linearly depend on the context and are further distorted by noise. Under minor regularity assumptions, our algorithm achieves an optimal regret bound of $\tilde{\mathcal{O}}(T^{2/3})$, improving the existing results. The second model removes the linearity assumption, requiring only that the expected buyer valuation is $\beta$-H\"older in the context. For this model, our algorithm obtains a regret $\tilde{\mathcal{O}}(T^{d+2\beta/d+3\beta})$, where $d$ is the dimension of the context space.