NeurIPS 2024 论文列表

Scale has become a main ingredient in obtaining strong machine learning models. As a result, understanding a model's scaling properties is key to effectively designing both the right training setup as well as future generations of architectures. In this work, we argue that scale and training research has been needlessly complex due to reliance on the cosine schedule, which prevents training across different lengths for the same model size. We investigate the training behavior of a direct alternative --- constant learning rate and cooldowns --- and find that it scales predictably and reliably similar to cosine. Additionally, we show that stochastic weight averaging yields improved performance along the training trajectory, without additional training costs, across different scales. Importantly, with these findings we demonstrate that scaling experiments can be performed with significantly reduced compute and GPU hours by utilizing fewer but reusable training runs. Our code is available at https://github.com/epfml/schedules-and-scaling/.

Goal-directed planning presents a challenge for classical RL algorithms due to the vastness of the combinatorial state and goal spaces, while humans and animals adapt to complex environments, especially with diverse, non-stationary objectives, often employing intermediate goals for long-horizon tasks. Here, we propose a goal reduction mechanism for effectively deriving subgoals from arbitrary and distant original goals, using a novel loop-removal technique. The product of the method, called goal-reducer, distills high-quality subgoals from a replay buffer, all without the need for prior global environmental knowledge. Simulations show that the goal-reducer can be integrated into RL frameworks like Deep Q-learning and Soft Actor-Critic. It accelerates performance in both discrete and continuous action space tasks, such as grid world navigation and robotic arm manipulation, relative to the corresponding standard RL models. Moreover, the goal-reducer, when combined with a local policy, without iterative training, outperforms its integrated deep RL counterparts in solving a navigation task. This goal reduction mechanism also models human problem-solving. Comparing the model's performance and activation with human behavior and fMRI data in a treasure hunting task, we found matching representational patterns between an goal-reducer agent's components and corresponding human brain areas, particularly the vmPFC and basal ganglia. The results suggest that humans may use a similar computational framework for goal-directed behaviors.

Fine-tuning on task-specific question-answer pairs is a predominant method for enhancing the performance of instruction-tuned large language models (LLMs) on downstream tasks. However, in certain specialized domains, such as healthcare or harmless content generation, it is nearly impossible to obtain a large volume of high-quality data that matches the downstream distribution. To improve the performance of LLMs in data-scarce domains with domain-mismatched data, we re-evaluated the Transformer architecture and discovered that not all parameter updates during fine-tuning contribute positively to downstream performance. Our analysis reveals that within the self-attention and feed-forward networks, only the fine-tuned attention parameters are particularly beneficial when the training set's distribution does not fully align with the test set. Based on this insight, we propose an effective inference-time intervention method: \uline{T}raining \uline{A}ll parameters but \uline{I}nferring with only \uline{A}ttention (TAIA). We empirically validate TAIA using two general instruction-tuning datasets and evaluate it on seven downstream tasks involving math, reasoning, and knowledge understanding across LLMs of different parameter sizes and fine-tuning techniques. Our comprehensive experiments demonstrate that TAIA achieves superior improvements compared to both the fully fine-tuned model and the base model in most scenarios, with significant performance gains. The high tolerance of TAIA to data mismatches makes it resistant to jailbreaking tuning and enhances specialized tasks using general data. Code is available in \url{https://github.com/pixas/TAIA_LLM}.

Reconstructing a continuous surface from a raw 3D point cloud is a challenging task. Latest methods employ supervised learning or pretrained priors to learn a signed distance function (SDF). However, neural networks tend to smooth local details due to the lack of ground truth signed distnaces or normals, which limits the performance of learning-based methods in reconstruction tasks. To resolve this issue, we propose a novel method, named MultiPull, to learn multi-scale implicit fields from raw point clouds to optimize accurate SDFs from coarse to fine. We achieve this by mapping 3D query points into a set of frequency features, which makes it possible to leverage multi-level features during optimization. Meanwhile, we introduce optimization constraints from the perspective of spatial distance and normal consistency, which play a key role in point cloud reconstruction based on multi-scale optimization strategies. Our experiments on widely used object and scene benchmarks demonstrate that our method outperforms the state-of-the-art methods in surface reconstruction.

Sliced Wasserstein (SW) and Generalized Sliced Wasserstein (GSW) have been widely used in applications due to their computational and statistical scalability. However, the SW and the GSW are only defined between distributions supported on a homogeneous domain. This limitation prevents their usage in applications with heterogeneous joint distributions with marginal distributions supported on multiple different domains. Using SW and GSW directly on the joint domains cannot make a meaningful comparison since their homogeneous slicing operator, i.e., Radon Transform (RT) and Generalized Radon Transform (GRT) are not expressive enough to capture the structure of the joint supports set. To address the issue, we propose two new slicing operators, i.e., Partial Generalized Radon Transform (PGRT) and Hierarchical Hybrid Radon Transform (HHRT). In greater detail, PGRT is the generalization of Partial Radon Transform (PRT), which transforms a subset of function arguments non-linearly while HHRT is the composition of PRT and multiple domain-specific PGRT on marginal domain arguments. By using HHRT, we extend the SW into Hierarchical Hybrid Sliced Wasserstein (H2SW) distance which is designed specifically for comparing heterogeneous joint distributions. We then discuss the topological, statistical, and computational properties of H2SW. Finally, we demonstrate the favorable performance of H2SW in 3D mesh deformation, deep 3D mesh autoencoders, and datasets comparison.

To mitigate the risk of harmful outputs from large vision models (LVMs), we introduce the *SafeSora* dataset to promote research on aligning text-to-video generation with human values. This dataset encompasses human preferences in text-to-video generation tasks along two primary dimensions: helpfulness and harmlessness. To capture in-depth human preferences and facilitate structured reasoning by crowdworkers, we subdivide helpfulness into 4 sub-dimensions and harmlessness into 12 sub-categories, serving as the basis for pilot annotations. The *SafeSora* dataset includes 14,711 unique prompts, 57,333 unique videos generated by 4 distinct LVMs, and 51,691 pairs of preference annotations labeled by humans. We further demonstrate the utility of the *SafeSora* dataset through several applications, including training the text-video moderation model and aligning LVMs with human preference by fine-tuning a prompt augmentation module or the diffusion model. These applications highlight its potential as the foundation for text-to-video alignment research, such as human preference modeling and the development and validation of alignment algorithms. Our project is available at https://sites.google.com/view/safe-sora. Warning: this paper contains example data that may be offensive or harmful.

Pedestrian trajectory prediction is crucial for several applications such as robotics and self-driving vehicles. Significant progress has been made in the past decade thanks to the availability of pedestrian trajectory datasets, which enable trajectory prediction methods to learn from pedestrians' past movements and predict future trajectories. However, these datasets and methods typically assume that the observed trajectory sequence is complete, ignoring real-world issues such as sensor failure, occlusion, and limited fields of view that can result in missing values in observed trajectories. To address this challenge, we present TrajImpute, a pedestrian trajectory prediction dataset that simulates missing coordinates in the observed trajectory, enhancing real-world applicability. TrajImpute maintains a uniform distribution of missing data within the observed trajectories. In this work, we comprehensively examine several imputation methods to reconstruct the missing coordinates and benchmark them for imputing pedestrian trajectories. Furthermore, we provide a thorough analysis of recent trajectory prediction methods and evaluate the performance of these models on the imputed trajectories. Our experimental evaluation of the imputation and trajectory prediction methods offers several valuable insights. Our dataset provides a foundational resource for future research on imputation-aware pedestrian trajectory prediction, potentially accelerating the deployment of these methods in real-world applications. Publicly accessible links to the datasets and code files are available at https://github.com/Pranav-chib/TrajImpute.

Large Language Models (LLMs) are typically trained in two phases: pre-training on large internet-scale datasets, and fine-tuning for downstream tasks. Given the higher computational demand of pre-training, it is intuitive to assume that fine-tuning adds less new information to the model, and is thus more compressible. We explore this assumption by decomposing the weights of fine-tuned models into their pre-trained components and an additional delta. We introduce a simple method, BitDelta, which successfully quantizes this delta down to 1 bit without compromising performance. This interesting finding not only highlights the potential redundancy of information added during fine-tuning, but also has significant implications for the multi-tenant serving and multi-tenant storage of fine-tuned models. By enabling the use of a single high-precision base model accompanied by multiple 1-bit deltas, BitDelta dramatically reduces GPU memory requirements by more than 10x, thus reducing per-user generation latency by more than 10x in multi-tenant settings. We validate BitDelta through experiments across Llama-2, Mistral and MPT model families, and on models up to 70B parameters, showcasing minimal performance degradation in all tested settings.

While the Transformer architecture has achieved remarkable success across various domains, a thorough theoretical foundation explaining its optimization dynamics is yet to be fully developed. In this study, we aim to bridge this understanding gap by answering the following two core questions: (1) Which types of Transformer architectures allow Gradient Descent (GD) to achieve guaranteed convergence? and (2) Under what initial conditions and architectural specifics does the Transformer achieve rapid convergence during training? By analyzing the loss landscape of a single Transformer layer using Softmax and Gaussian attention kernels, our work provides concrete answers to these questions. Our findings demonstrate that, with appropriate weight initialization, GD can train a Transformer model (with either kernel type) to achieve a global optimal solution, especially when the input embedding dimension is large. Nonetheless, certain scenarios highlight potential pitfalls: training a Transformer using the Softmax attention kernel may sometimes lead to suboptimal local solutions. In contrast, the Gaussian attention kernel exhibits a much favorable behavior. Our empirical study further validate the theoretical findings.

Multimodal large language models (MLLMs) have demonstrated impressive capabilities across various vision-language tasks. However, a generalist MLLM typically underperforms compared with a specialist MLLM on most VL tasks, which can be attributed to task interference. In this paper, we propose a mixture of multimodal experts (MoME) to mitigate task interference and obtain a generalist MLLM. Our MoME is composed of two key components, a mixture of vision experts (MoVE) and a mixture of language experts (MoLE). MoVE can adaptively modulate the features transformed from various vision encoders, and has a strong compatibility in transformation architecture. MoLE incorporates sparsely gated experts into LLMs to achieve painless improvements with roughly unchanged inference costs. In response to task interference, our MoME specializes in both vision and language modality to adapt to task discrepancies. Extensive experiments show that MoME significantly improves the performance of generalist MLLMs across various VL tasks.

The softmax function is ubiquitous in machine learning and optimization applications. Computing the full softmax evaluation of a matrix-vector product can be computationally expensive in high-dimensional settings. In many applications, however, it is sufficient to calculate only the top few outputs of the softmax function. In this work, we present an algorithm, dubbed AdaptiveSoftmax, that adaptively computes the top k softmax values more efficiently than the full softmax computation, with probabilistic guarantees. We demonstrate the sample efficiency improvements afforded by AdaptiveSoftmax on real and synthetic data to corroborate our theoretical results. AdaptiveSoftmax yields >10x gain over full softmax computation on most datasets, yielding up to 30x improvement for Mistral7B evaluated on the Wikitext dataset. The adaptive method we propose for estimating the partition function (the softmax denominator) is of independent interest and can be used in other applications such as kernel density estimation.

Discharge summaries in Electronic Health Records (EHRs) are crucial for clinical decision-making, but their length and complexity make information extraction challenging, especially when dealing with accumulated summaries across multiple patient admissions. Large Language Models (LLMs) show promise in addressing this challenge by efficiently analyzing vast and complex data. Existing benchmarks, however, fall short in properly evaluating LLMs' capabilities in this context, as they typically focus on single-note information or limited topics, failing to reflect the real-world inquiries required by clinicians. To bridge this gap, we introduce EHRNoteQA, a novel benchmark built on the MIMIC-IV EHR, comprising 962 different QA pairs each linked to distinct patients' discharge summaries. Every QA pair is initially generated using GPT-4 and then manually reviewed and refined by three clinicians to ensure clinical relevance. EHRNoteQA includes questions that require information across multiple discharge summaries and covers eight diverse topics, mirroring the complexity and diversity of real clinical inquiries. We offer EHRNoteQA in two formats: open-ended and multi-choice question answering, and propose a reliable evaluation method for each. We evaluate 27 LLMs using EHRNoteQA and examine various factors affecting the model performance (e.g., the length and number of discharge summaries). Furthermore, to validate EHRNoteQA as a reliable proxy for expert evaluations in clinical practice, we measure the correlation between the LLM performance on EHRNoteQA, and the LLM performance manually evaluated by clinicians. Results show that LLM performance on EHRNoteQA have higher correlation with clinician-evaluated performance (Spearman: 0.78, Kendall: 0.62) compared to other benchmarks, demonstrating its practical relevance in evaluating LLMs in clinical settings. EHRNoteQA will be publicly available to support further research and improve LLM evaluation in clinical practice. EHRNoteQA is publicly available under PhysioNet credential access at https://doi.org/10.13026/acga-ht95, and the code is available at https://github.com/ji-youn-kim/EHRNoteQA.

Collaborative robots and machine learning-based virtual agents are increasingly entering the human workspace with the aim of increasing productivity and enhancing safety. Despite this, we show in a ubiquitous experimental domain, Overcooked-AI, that state-of-the-art techniques for human-machine teaming (HMT), which rely on imitation or reinforcement learning, are brittle and result in a machine agent that aims to decouple the machine and human’s actions to act independently rather than in a synergistic fashion. To remedy this deficiency, we develop HMT approaches that enable iterative, mixed-initiative team development allowing end-users to interactively reprogram interpretable AI teammates. Our 50-subject study provides several findings that we summarize into guidelines. While all approaches underperform a simple collaborative heuristic (a critical, negative result for learning-based methods), we find that white-box approaches supported by interactive modification can lead to significant team development, outperforming white-box approaches alone, and that black-box approaches are easier to train and result in better HMT performance highlighting a tradeoff between explainability and interactivity versus ease-of-training. Together, these findings present three important future research directions: 1) Improving the ability to generate collaborative agents with white-box models, 2) Better learning methods to facilitate collaboration rather than individualized coordination, and 3) Mixed-initiative interfaces that enable users, who may vary in ability, to improve collaboration.

Diffusion models (DMs) have recently shown outstanding capabilities in modeling complex image distributions, making them expressive image priors for solving Bayesian inverse problems. However, most existing DM-based methods rely on approximations in the generative process to be generic to different inverse problems, leading to inaccurate sample distributions that deviate from the target posterior defined within the Bayesian framework. To harness the generative power of DMs while avoiding such approximations, we propose a Markov chain Monte Carlo algorithm that performs posterior sampling for general inverse problems by reducing it to sampling the posterior of a Gaussian denoising problem. Crucially, we leverage a general DM formulation as a unified interface that allows for rigorously solving the denoising problem with a range of state-of-the-art DMs. We demonstrate the effectiveness of the proposed method on six inverse problems (three linear and three nonlinear), including a real-world black hole imaging problem. Experimental results indicate that our proposed method offers more accurate reconstructions and posterior estimation compared to existing DM-based imaging inverse methods.

Optimal Transport (OT, also known as the Wasserstein distance) is a popular metric for comparing probability distributions and has been successfully used in many machine-learning applications. In the semi-discrete $2$-Wasserstein problem, we wish to compute the cheapest way to transport all the mass from a continuous distribution $\mu$ to a discrete distribution $\nu$ in $\mathbb{R}^d$ for $d\ge 1$, where the cost of transporting unit mass between points $a$ and $b$ is $d(a,b)=||a-b||^2$. When both distributions are discrete, a simple combinatorial framework has been used to find the exact solution (see e.g. [Orlin, STOC 1988]). In this paper, we propose a combinatorial framework for the semi-discrete OT, which can be viewed as an extension of the combinatorial framework for the discrete OT but requires several new ideas. We present a new algorithm that given $\mu$ and $\nu$ in $\mathbb{R}^2$ and a parameter $\varepsilon>0$, computes an $\varepsilon$-additive approximate semi-discrete transport plan in $O(n^{4}\log n\log \frac{1}{\varepsilon})$ time (in the worst case), where $n$ is the support-size of the discrete distribution $\nu$ and we assume that the mass of $\mu$ inside a triangle can be computed in $O(1)$ time. Our algorithm is significantly faster than the known algorithms, and unlike many numerical algorithms, it does not make any assumptions on the smoothness of $\mu$. As an application of our algorithm, we describe a data structure to store a large discrete distribution $\mu$ (with support size $N$) using $O(N)$ space so that, given a query discrete distribution $\nu$ (with support size $k$), an $\varepsilon$-additive approximate transport plan can be computed in $O(k^{3}\sqrt{N}\log \frac{1}{\varepsilon})$ time in $2$ dimensions. Our algorithm and data structure extend to higher dimensions as well as to $p$-Wasserstein problem for any $p \ge 1$.

Deep neural networks have evolved as the leading approach in 3D medical image segmentation due to their outstanding performance. However, the ever-increasing model size and computational cost of deep neural networks have become the primary barriers to deploying them on real-world, resource-limited hardware. To achieve both segmentation accuracy and efficiency, we propose a 3D medical image segmentation model called Efficient to Efficient Network (E2ENet), which incorporates two parametrically and computationally efficient designs. i. Dynamic sparse feature fusion (DSFF) mechanism: it adaptively learns to fuse informative multi-scale features while reducing redundancy. ii. Restricted depth-shift in 3D convolution: it leverages the 3D spatial information while keeping the model and computational complexity as 2D-based methods. We conduct extensive experiments on AMOS, Brain Tumor Segmentation and BTCV Challenge, demonstrating that E2ENet consistently achieves a superior trade-off between accuracy and efficiency than prior arts across various resource constraints. %In particular, with a single model and single scale, E2ENet achieves comparable accuracy on the large-scale challenge AMOS-CT, while saving over 69% parameter count and 27% FLOPs in the inference phase, compared with the previous best-performing method. Our code has been made available at: https://github.com/boqian333/E2ENet-Medical.

The wider application of end-to-end learning methods to embodied decision-making domains remains bottlenecked by their reliance on a superabundance of training data representative of the target domain. Meta-reinforcement learning (meta-RL) approaches abandon the aim of zero-shot *generalization*—the goal of standard reinforcement learning (RL)—in favor of few-shot *adaptation*, and thus hold promise for bridging larger generalization gaps. While learning this meta-level adaptive behavior still requires substantial data, efficient environment simulators approaching real-world complexity are growing in prevalence. Even so, hand-designing sufficiently diverse and numerous simulated training tasks for these complex domains is prohibitively labor-intensive. Domain randomization (DR) and procedural generation (PG), offered as solutions to this problem, require simulators to possess carefully-defined parameters which directly translate to meaningful task diversity—a similarly prohibitive assumption. In this work, we present **DIVA**, an evolutionary approach for generating diverse training tasks in such complex, open-ended simulators. Like unsupervised environment design (UED) methods, DIVA can be applied to arbitrary parameterizations, but can additionally incorporate realistically-available domain knowledge—thus inheriting the *flexibility* and *generality* of UED, and the supervised *structure* embedded in well-designed simulators exploited by DR and PG. Our empirical results showcase DIVA's unique ability to overcome complex parameterizations and successfully train adaptive agent behavior, far outperforming competitive baselines from prior literature. These findings highlight the potential of such *semi-supervised environment design* (SSED) approaches, of which DIVA is the first humble constituent, to enable training in realistic simulated domains, and produce more robust and capable adaptive agents. Our code is available at [https://github.com/robbycostales/diva](https://github.com/robbycostales/diva).

Nucleic acid-based drugs like aptamers have recently demonstrated great therapeutic potential. However, experimental platforms for aptamer screening are costly, and the scarcity of labeled data presents a challenge for supervised methods to learn protein-aptamer binding. To this end, we develop an unsupervised learning approach based on the predicted pairwise contact map between a protein and a nucleic acid and demonstrate its effectiveness in protein-aptamer binding prediction. Our model is based on FAFormer, a novel equivariant transformer architecture that seamlessly integrates frame averaging (FA) within each transformer block. This integration allows our model to infuse geometric information into node features while preserving the spatial semantics of coordinates, leading to greater expressive power than standard FA models. Our results show that FAFormer outperforms existing equivariant models in contact map prediction across three protein complex datasets, with over 10% relative improvement. Moreover, we curate five real-world protein-aptamer interaction datasets and show that the contact map predicted by FAFormer serves as a strong binding indicator for aptamer screening.

Attribution maps are one of the most established tools to explain the functioning of computer vision models. They assign importance scores to input features, indicating how relevant each feature is for the prediction of a deep neural network. While much research has gone into proposing new attribution methods, their proper evaluation remains a difficult challenge. In this work, we propose a novel evaluation protocol that overcomes two fundamental limitations of the widely used incremental-deletion protocol, i.e., the out-of-domain issue and lacking inter-model comparisons. This allows us to evaluate 23 attribution methods and how different design choices of popular vision backbones affect their attribution quality. We find that intrinsically explainable models outperform standard models and that raw attribution values exhibit a higher attribution quality than what is known from previous work. Further, we show consistent changes in the attribution quality when varying the network design, indicating that some standard design choices promote attribution quality.