NeurIPS 2024 论文列表

Large pretrained foundation models demonstrate exceptional performance and, in some high-stakes applications, even surpass human experts. However, most of these models are currently evaluated primarily on prediction accuracy, overlooking the validity of the rationales behind their accurate predictions. For the safe deployment of foundation models, there is a pressing need to ensure *double-correct predictions*, *i.e.*, correct prediction backed by correct rationales. To achieve this, we propose a two-phase scheme: First, we curate a new dataset that offers structured rationales for visual recognition tasks. Second, we propose a rationale-informed optimization method to guide the model in disentangling and localizing visual evidence for each rationale, without requiring manual annotations. Extensive experiments and ablation studies demonstrate that our model outperforms state-of-the-art models by up to 10.1\% in prediction accuracy across a wide range of tasks. Furthermore, our method significantly improves the model's rationale correctness, improving localization by 7.5\% and disentanglement by 36.5\%. Our dataset, source code, and pretrained weights: https://github.com/deep-real/DCP

Since language models (LMs) now outperform average humans on many challenging tasks, it is becoming increasingly difficult to develop challenging, high-quality, and realistic evaluations. We address this by examining LM capabilities to generate code for solving real scientific research problems. Incorporating input from scientists and AI researchers in 16 diverse natural science sub-fields, including mathematics, physics, chemistry, biology, and materials science, we create a scientist-curated coding benchmark, SciCode. The problems naturally factorize into multiple subproblems, each involving knowledge recall, reasoning, and code synthesis. In total, SciCode contains 338 subproblems decomposed from 80 challenging main problems, and it offers optional descriptions specifying useful scientific background information and scientist-annotated gold-standard solutions and test cases for evaluation. OpenAI o1-preview, the best-performing model among those tested, can solve only 7.7\% of the problems in the most realistic setting. We believe that SciCode demonstrates both contemporary LMs' progress towards realizing helpful scientific assistants and sheds light on the building and evaluation of scientific AI in the future.

Low-bit quantization has become widespread for compressing image super-resolution (SR) models for edge deployment, which allows advanced SR models to enjoy compact low-bit parameters and efficient integer/bitwise constructions for storage compression and inference acceleration, respectively. However, it is notorious that low-bit quantization degrades the accuracy of SR models compared to their full-precision (FP) counterparts. Despite several efforts to alleviate the degradation, the transformer-based SR model still suffers severe degradation due to its distinctive activation distribution. In this work, we present a dual-stage low-bit post-training quantization (PTQ) method for image super-resolution, namely 2DQuant, which achieves efficient and accurate SR under low-bit quantization. The proposed method first investigates the weight and activation and finds that the distribution is characterized by coexisting symmetry and asymmetry, long tails. Specifically, we propose Distribution-Oriented Bound Initialization (DOBI), using different searching strategies to search a coarse bound for quantizers. To obtain refined quantizer parameters, we further propose Distillation Quantization Calibration (DQC), which employs a distillation approach to make the quantized model learn from its FP counterpart. Through extensive experiments on different bits and scaling factors, the performance of DOBI can reach the state-of-the-art (SOTA) while after stage two, our method surpasses existing PTQ in both metrics and visual effects. 2DQuant gains an increase in PSNR as high as 4.52dB on Set5 (x2) compared with SOTA when quantized to 2-bit and enjoys a 3.60x compression ratio and 5.08x speedup ratio. The code and models are available at https://github.com/Kai-Liu001/2DQuant.

Feint behaviors refer to a set of deceptive behaviors in a nuanced manner, which enable players to obtain temporal and spatial advantages over opponents in competitive games. Such behaviors are crucial tactics in most competitive multi-player games (e.g., boxing, fencing, basketball, motor racing, etc.). However, existing literature does not provide a comprehensive (and/or concrete) formalization for Feint behaviors, and their implications on game strategies. In this work, we introduce the first comprehensive formalization of Feint behaviors at both action-level and strategy-level, and provide concrete implementation and quantitative evaluation of them in multi-player games. The key idea of our work is to (1) allow automatic generation of Feint behaviors via Palindrome-directed templates, combine them into meaningful behavior sequences via a Dual-Behavior Model; (2) concertize the implications from our formalization of Feint on game strategies, in terms of temporal, spatial, and their collective impacts respectively; and (3) provide a unified implementation scheme of Feint behaviors in existing MARL frameworks. The experimental results show that our design of Feint behaviors can (1) greatly improve the game reward gains; (2) significantly improve the diversity of Multi-Player Games; and (3) only incur negligible overheads in terms of time consumption.

Continual learning requires to overcome catastrophic forgetting when training a single model on a sequence of tasks. Recent top-performing approaches are prompt-based methods that utilize a set of learnable parameters (i.e., prompts) to encode task knowledge, from which appropriate ones are selected to guide the fixed pre-trained model in generating features tailored to a certain task. However, existing methods rely on predicting prompt identities for prompt selection, where the identity prediction process cannot be optimized with task loss. This limitation leads to sub-optimal prompt selection and inadequate adaptation of pre-trained features for a specific task. Previous efforts have tried to address this by directly generating prompts from input queries instead of selecting from a set of candidates. However, these prompts are continuous, which lack sufficient abstraction for task knowledge representation, making them less effective for continual learning. To address these challenges, we propose VQ-Prompt, a prompt-based continual learning method that incorporates Vector Quantization (VQ) into end-to-end training of a set of discrete prompts. In this way, VQ-Prompt can optimize the prompt selection process with task loss and meanwhile achieve effective abstraction of task knowledge for continual learning. Extensive experiments show that VQ-Prompt outperforms state-of-the-art continual learning methods across a variety of benchmarks under the challenging class-incremental setting.

Implicit neural representations (INRs) have demonstrated success in a variety of applications, including inverse problems and neural rendering. An INR is typically trained to capture one signal of interest, resulting in learned neural features that are highly attuned to that signal. Assumed to be less generalizable, we explore the aspect of transferability of such learned neural features for fitting similar signals. We introduce a new INR training framework, STRAINER that learns transferable features for fitting INRs to new signals from a given distribution, faster and with better reconstruction quality. Owing to the sequential layer-wise affine operations in an INR, we propose to learn transferable representations by sharing initial encoder layers across multiple INRs with independent decoder layers. At test time, the learned encoder representations are transferred as initialization for an otherwise randomly initialized INR. We find STRAINER to yield extremely powerful initialization for fitting images from the same domain and allow for a ≈ +10dB gain in signal quality early on compared to an untrained INR itself. STRAINER also provides a simple way to encode data-driven priors in INRs. We evaluate STRAINER on multiple in-domain and out-of-domain signal fitting tasks and inverse problems and further provide detailed analysis and discussion on the transferability of STRAINER’s features.

Large language models (LLMs) excel at few-shot in-context learning (ICL) -- learning from a few examples provided in context at inference, without any weight updates. Newly expanded context windows allow us to investigate ICL with hundreds or thousands of examples – the many-shot regime. Going from few-shot to many-shot, we observe significant performance gains across a wide variety of generative and discriminative tasks. While promising, many-shot ICL can be bottlenecked by the available amount of human-generated outputs. To mitigate this limitation, we explore two new settings: (1) "Reinforced ICL" that uses model-generated chain-of-thought rationales in place of human rationales, and (2) "Unsupervised ICL" where we remove rationales from the prompt altogether, and prompts the model only with domain-specific inputs. We find that both Reinforced and Unsupervised ICL can be quite effective in the many-shot regime, particularly on complex reasoning tasks. We demonstrate that, unlike few-shot learning, many-shot learning is effective at overriding pretraining biases, can learn high-dimensional functions with numerical inputs, and performs comparably to supervised fine-tuning. Finally, we reveal the limitations of next-token prediction loss as an indicator of downstream ICL performance.

The discovery and identification of molecules in biological and environmental samples is crucial for advancing biomedical and chemical sciences. Tandem mass spectrometry (MS/MS) is the leading technique for high-throughput elucidation of molecular structures. However, decoding a molecular structure from its mass spectrum is exceptionally challenging, even when performed by human experts. As a result, the vast majority of acquired MS/MS spectra remain uninterpreted, thereby limiting our understanding of the underlying (bio)chemical processes. Despite decades of progress in machine learning applications for predicting molecular structures from MS/MS spectra, the development of new methods is severely hindered by the lack of standard datasets and evaluation protocols. To address this problem, we propose MassSpecGym -- the first comprehensive benchmark for the discovery and identification of molecules from MS/MS data. Our benchmark comprises the largest publicly available collection of high-quality MS/MS spectra and defines three MS/MS annotation challenges: \textit{de novo} molecular structure generation, molecule retrieval, and spectrum simulation. It includes new evaluation metrics and a generalization-demanding data split, therefore standardizing the MS/MS annotation tasks and rendering the problem accessible to the broad machine learning community. MassSpecGym is publicly available at \url{https://github.com/pluskal-lab/MassSpecGym}.

The application of reinforcement learning in traffic signal control (TSC) has been extensively researched and yielded notable achievements. However, most existing works for TSC assume that traffic data from all surrounding intersections is fully and continuously available through sensors. In real-world applications, this assumption often fails due to sensor malfunctions or data loss, making TSC with missing data a critical challenge. To meet the needs of practical applications, we introduce DiffLight, a novel conditional diffusion model for TSC under data-missing scenarios in the offline setting. Specifically, we integrate two essential sub-tasks, i.e., traffic data imputation and decision-making, by leveraging a Partial Rewards Conditioned Diffusion (PRCD) model to prevent missing rewards from interfering with the learning process. Meanwhile, to effectively capture the spatial-temporal dependencies among intersections, we design a Spatial-Temporal transFormer (STFormer) architecture. In addition, we propose a Diffusion Communication Mechanism (DCM) to promote better communication and control performance under data-missing scenarios. Extensive experiments on five datasets with various data-missing scenarios demonstrate that DiffLight is an effective controller to address TSC with missing data. The code of DiffLight is released at https://github.com/lokol5579/DiffLight-release.

Standardized benchmarks drive progress in machine learning. However, with repeated testing, the risk of overfitting grows as algorithms over-exploit benchmark idiosyncrasies. In our work, we seek to mitigate this challenge by compiling \textit{ever-expanding} large-scale benchmarks called \textit{Lifelong Benchmarks}. As exemplars of our approach, we create \textit{Lifelong-CIFAR10} and \textit{Lifelong-ImageNet}, containing (for now) 1.69M and 1.98M test samples, respectively. While reducing overfitting, lifelong benchmarks introduce a key challenge: the high cost of evaluating a growing number of models across an ever-expanding sample set. To address this challenge, we also introduce an efficient evaluation framework: \textit{Sort \& Search (S\&S)}, which reuses previously evaluated models by leveraging dynamic programming algorithms to selectively rank and sub-select test samples, enabling cost-effective lifelong benchmarking. Extensive empirical evaluations across $\sim$31,000 models demonstrate that \textit{S\&S} achieves highly-efficient approximate accuracy measurement, reducing compute cost from 180 GPU days to 5 GPU hours ($\sim$1000x reduction) on a single A100 GPU, with low approximation error. As such, lifelong benchmarks offer a robust, practical solution to the ``benchmark exhaustion'' problem.

Detecting out-of-distribution (OOD) samples is important for deploying machine learning models in safety-critical applications such as autonomous driving and robot-assisted surgery. Existing research has mainly focused on unimodal scenarios on image data. However, real-world applications are inherently multimodal, which makes it essential to leverage information from multiple modalities to enhance the efficacy of OOD detection. To establish a foundation for more realistic Multimodal OOD Detection, we introduce the first-of-its-kind benchmark, MultiOOD, characterized by diverse dataset sizes and varying modality combinations. We first evaluate existing unimodal OOD detection algorithms on MultiOOD, observing that the mere inclusion of additional modalities yields substantial improvements. This underscores the importance of utilizing multiple modalities for OOD detection. Based on the observation of Modality Prediction Discrepancy between in-distribution (ID) and OOD data, and its strong correlation with OOD performance, we propose the Agree-to-Disagree (A2D) algorithm to encourage such discrepancy during training. Moreover, we introduce a novel outlier synthesis method, NP-Mix, which explores broader feature spaces by leveraging the information from nearest neighbor classes and complements A2D to strengthen OOD detection performance. Extensive experiments on MultiOOD demonstrate that training with A2D and NP-Mix improves existing OOD detection algorithms by a large margin. To support accessibility and reproducibility, our source code and MultiOOD benchmark are available at https://github.com/donghao51/MultiOOD.

Existing open-set learning methods consider only the single-layer labels of objects and strictly assume no overlap between the training and testing sets, leading to contradictory optimization for superposed categories. In this paper, we introduce a more practical Semi-Open Environment setting for open-set 3D object retrieval with hierarchical labels, in which the training and testing set share a partial label space for coarse categories but are completely disjoint from fine categories. We propose the Hypergraph-Based Hierarchical Equilibrium Representation (HERT) framework for this task. Specifically, we propose the Hierarchical Retrace Embedding (HRE) module to overcome the global disequilibrium of unseen categories by fully leveraging the multi-level category information. Besides, tackling the feature overlap and class confusion problem, we perform the Structured Equilibrium Tuning (SET) module to utilize more equilibrial correlations among objects and generalize to unseen categories, by constructing a superposed hypergraph based on the local coherent and global entangled correlations. Furthermore, we generate four semi-open 3DOR datasets with multi-level labels for benchmarking. Results demonstrate that the proposed method can effectively generate the hierarchical embeddings of 3D objects and generalize them towards semi-open environments.

Graph diffusion models have emerged as state-of-the-art techniques in graph generation; yet, integrating domain knowledge into these models remains challenging. Domain knowledge is particularly important in real-world scenarios, where invalid generated graphs hinder deployment in practical applications. Unconstrained and conditioned graph diffusion models fail to guarantee such domain-specific structural properties. We present ConStruct, a novel framework that enables graph diffusion models to incorporate hard constraints on specific properties, such as planarity or acyclicity. Our approach ensures that the sampled graphs remain within the domain of graphs that satisfy the specified property throughout the entire trajectory in both the forward and reverse processes. This is achieved by introducing an edge-absorbing noise model and a new projector operator. ConStruct demonstrates versatility across several structural and edge-deletion invariant constraints and achieves state-of-the-art performance for both synthetic benchmarks and attributed real-world datasets. For example, by incorporating planarity constraints in digital pathology graph datasets, the proposed method outperforms existing baselines, improving data validity by up to 71.1 percentage points.

Sketch Re-identification (Sketch Re-ID), which aims to retrieve target person from an image gallery based on a sketch query, is crucial for criminal investigation, law enforcement, and missing person searches. Existing methods aim to alleviate the modality gap by employing semantic metrics constraints or auxiliary modal guidance. However, they incur expensive labor costs and inevitably omit fine-grained modality-consistent information due to the abstraction of sketches. To address this issue, this paper proposes a novel $\textit{Optimal Transport-based Labor-free Text Prompt Modeling}$ (OLTM) network, which hierarchically extracts coarse- and fine-grained similarity representations guided by textual semantic information without any additional annotations. Specifically, multiple target attributes are flexibly obtained by a pre-trained visual question answering (VQA) model. Subsequently, a text prompt reasoning module employs learnable prompt strategy and optimal transport algorithm to extract discriminative global and local text representations, which serve as a bridge for hierarchical and multi-granularity modal alignment between sketch and image modalities. Additionally, instead of measuring the similarity of two samples by only computing their distance, a novel triplet assignment loss is further proposed, in which the whole data distribution also contributes to optimizing the inter/intra-class distances. Extensive experiments conducted on two public benchmarks consistently demonstrate the robustness and superiority of our OLTM over state-of-the-art methods.

As part of an ongoing worldwide effort to comprehend and monitor insect biodiversity, this paper presents the BIOSCAN-5M Insect dataset to the machine learning community and establish several benchmark tasks. BIOSCAN-5M is a comprehensive dataset containing multi-modal information for over 5 million insect specimens, and it significantly expands existing image-based biological datasets by including taxonomic labels, raw nucleotide barcode sequences, assigned barcode index numbers, geographical, and size information. We propose three benchmark experiments to demonstrate the impact of the multi-modal data types on the classification and clustering accuracy. First, we pretrain a masked language model on the DNA barcode sequences of the BIOSCAN-5M dataset, and demonstrate the impact of using this large reference library on species- and genus-level classification performance. Second, we propose a zero-shot transfer learning task applied to images and DNA barcodes to cluster feature embeddings obtained from self-supervised learning, to investigate whether meaningful clusters can be derived from these representation embeddings. Third, we benchmark multi-modality by performing contrastive learning on DNA barcodes, image data, and taxonomic information. This yields a general shared embedding space enabling taxonomic classification using multiple types of information and modalities. The code repository of the BIOSCAN-5M Insect dataset is available at https://github.com/bioscan-ml/BIOSCAN-5M.

Empirical data can often be considered as samples from a set of probability distributions. Kernel methods have emerged as a natural approach for learning to classify these distributions. Although numerous kernels between distributions have been proposed, applying kernel methods to distribution regression tasks remains challenging, primarily because selecting a suitable kernel is not straightforward. Surprisingly, the question of learning a data-dependent distribution kernel has received little attention. In this paper, we propose a novel objective for the unsupervised learning of data-dependent distribution kernel, based on the principle of entropy maximization in the space of probability measure embeddings. We examine the theoretical properties of the latent embedding space induced by our objective, demonstrating that its geometric structure is well-suited for solving downstream discriminative tasks. Finally, we demonstrate the performance of the learned kernel across different modalities.

Recent works have extended notions of feature importance to semantic concepts that are inherently interpretable to the users interacting with a black-box predictive model. Yet, precise statistical guarantees such as false positive rate and false discovery rate control are needed to communicate findings transparently, and to avoid unintended consequences in real-world scenarios. In this paper, we formalize the global (i.e., over a population) and local (i.e., for a sample) statistical importance of semantic concepts for the predictions of opaque models by means of conditional independence, which allows for rigorous testing. We use recent ideas of sequential kernelized independence testing to induce a rank of importance across concepts, and we showcase the effectiveness and flexibility of our framework on synthetic datasets as well as on image classification using several vision-language models.

The training dynamics of linear networks are well studied in two distinct setups: the lazy regime and balanced/active regime, depending on the initialization and width of the network. We provide a surprisingly simple unifying formula for the evolution of the learned matrix that contains as special cases both lazy and balanced regimes but also a mixed regime in between the two. In the mixed regime, a part of the network is lazy while the other is balanced. More precisely the network is lazy along singular values that are below a certain threshold and balanced along those that are above the same threshold. At initialization, all singular values are lazy, allowing for the network to align itself with the task, so that later in time, when some of the singular value cross the threshold and become active they will converge rapidly (convergence in the balanced regime is notoriously difficult in the absence of alignment). The mixed regime is the `best of both worlds': it converges from any random initialization (in contrast to balanced dynamics which require special initialization), and has a low rank bias (absent in the lazy dynamics). This allows us to prove an almost complete phase diagram of training behavior as a function of the variance at initialization and the width, for a MSE training task.

Different from classical one-model-fits-all strategy, individualized models allow parameters to vary across samples and are gaining popularity in various fields, particularly in personalized medicine. Motivated by medical imaging analysis, this paper introduces a novel individualized modeling framework for matrix-valued data that does not require additional information on sample similarity for the individualized coefficients. Under our framework, the model individualization stems from an optimal internal relation map within the samples themselves. We refer to the proposed method as Attention boosted Individualized Regression, due to its close connections with the self-attention mechanism. Therefore, our approach provides a new interpretation for attention from the perspective of individualized modeling. Comprehensive numerical experiments and real brain MRI analysis using an ADNI dataset demonstrated the superior performance of our model.