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Interpretability

Roland S. Zimmermann, David Klindt, Wieland Brendel

In today’s era, whatever we can measure at scale, we can optimize. So far, measuring the interpretability of units in deep neural networks (DNNs) for computer vision still requires direct human evaluation and is not scalable. As a result, the inner workings of DNNs remain a mystery despite the remarkable progress we have seen in their applications. In this work, we introduce the first scalable method to measure the per-unit interpretability in vision DNNs. This method does not require any human evaluations, yet its prediction correlates well with existing human interpretability measurements. We validate its predictive power through an interventional human psychophysics study. We demonstrate the usefulness of this measure by performing previously infeasible experiments: (1) A large-scale interpretability analysis across more than 70 million units from 835 computer vision models, and (2) an extensive analysis of how units transform during training. We find an anticorrelation between a model's downstream classification performance and per-unit interpretability, which is also observable during model training. Furthermore, we see that a layer's location and width influence its interpretability.

Deep Learning · Robustness

Max Ruiz Luyten, Mihaela van der Schaar

Concept-based learning, a promising approach in machine learning, emphasizes the value of high-level representations called concepts. However, despite growing interest in concept-bottleneck models (CBMs), there is a lack of clear understanding regarding the properties of concept sets and their impact on model performance. In this work, we define concepts within the machine learning context, highlighting their core properties: 'expressiveness' and 'model-aware inductive bias', and we make explicit the underlying assumption of CBMs. We establish theoretical results for concept-bottleneck models (CBMs), revealing how these properties guide the design of concept sets that optimize model performance. Specifically, we demonstrate that well-chosen concept sets can improve sample efficiency and out-of-distribution robustness in the appropriate regimes. Based on these insights, we propose a method to effectively identify informative and non-redundant concepts. We validate our approach with experiments on CIFAR-10 and MetaShift, showing that concept-bottleneck models outperform the foundational embedding counterpart, particularly in low-data regimes and under distribution shifts. We also examine failure modes and discuss how they can be tackled.

Zhenyu Wang, Ya-Li Li, Hengshuang Zhao, Shengjin Wang

The current trend in computer vision is to utilize one universal model to address all various tasks. Achieving such a universal model inevitably requires incorporating multi-domain data for joint training to learn across multiple problem scenarios. In point cloud based 3D object detection, however, such multi-domain joint training is highly challenging, because large domain gaps among point clouds from different datasets lead to the severe domain-interference problem. In this paper, we propose OneDet3D, a universal one-for-all model that addresses 3D detection across different domains, including diverse indoor and outdoor scenes, within the same framework and only one set of parameters. We propose the domain-aware partitioning in scatter and context, guided by a routing mechanism, to address the data interference issue, and further incorporate the text modality for a language-guided classification to unify the multi-dataset label spaces and mitigate the category interference issue. The fully sparse structure and anchor-free head further accommodate point clouds with significant scale disparities. Extensive experiments demonstrate the strong universal ability of OneDet3D to utilize only one trained model for addressing almost all 3D object detection tasks (Fig. 1). We will open-source the code for future research and applications.

Graph Neural Networks

Beomseok Kang, Priyabrata Saha, Sudarshan Sharma, Biswadeep Chakraborty, Saibal Mukhopadhyay

We introduce a novel framework, Online Relational Inference (ORI), designed to efficiently identify hidden interaction graphs in evolving multi-agent interacting systems using streaming data. Unlike traditional offline methods that rely on a fixed training set, ORI employs online backpropagation, updating the model with each new data point, thereby allowing it to adapt to changing environments in real-time. A key innovation is the use of an adjacency matrix as a trainable parameter, optimized through a new adaptive learning rate technique called AdaRelation, which adjusts based on the historical sensitivity of the decoder to changes in the interaction graph. Additionally, a data augmentation method named Trajectory Mirror (TM) is introduced to improve generalization by exposing the model to varied trajectory patterns. Experimental results on both synthetic datasets and real-world data (CMU MoCap for human motion) demonstrate that ORI significantly improves the accuracy and adaptability of relational inference in dynamic settings compared to existing methods. This approach is model-agnostic, enabling seamless integration with various neural relational inference (NRI) architectures, and offers a robust solution for real-time applications in complex, evolving systems.

Generative Models · In Context Learning

Suzanna Sia, David Mueller, Kevin Duh

Self-supervised large language models have demonstrated the ability to perform various tasks via in-context learning, but little is known about where the model locates the task with respect to prompt instructions and demonstration examples. In this work, we attempt to characterize the region where large language models transition from recognizing the task to performing the task. Through a series of layer-wise context-masking experiments on GPTNeo2.7B, Bloom3B, Starcoder2-7B, Llama3.1-8B, Llama3.1-8B-Instruct, on Machine Translation and Code generation, we demonstrate evidence of a "task recognition" point where the task is encoded into the input representations and attention to context is no longer necessary. Taking advantage of this redundancy results in 45% computational savings when prompting with 5 examples, and task recognition achieved at layer 14 / 32 using an example with Machine Translation. Our findings also have implications for resource and parameter efficient fine-tuning; we observe a correspondence between strong fine-tuning performance of individual LoRA layers and the task recognition layers.

Computer Vision · Classification

Yuhan Zhu, Yuyang Ji, Zhiyu Zhao, Gangshan Wu, Limin Wang

Pre-trained vision-language models (VLMs) have shown impressive results in various visual classification tasks.However, we often fail to fully unleash their potential when adapting them for new concept understanding due to limited information on new classes.To address this limitation, we introduce a novel adaptation framework, AWT (Augment, Weight, then Transport). AWT comprises three key components: augmenting inputs with diverse visual perspectives and enriched class descriptions through image transformations and language models; dynamically weighting inputs based on the prediction entropy; and employing optimal transport to mine semantic correlations in the vision-language space.AWT can be seamlessly integrated into various VLMs, enhancing their zero-shot capabilities without additional training and facilitating few-shot learning through an integrated multimodal adapter module.We verify AWT in multiple challenging scenarios, including zero-shot and few-shot image classification, zero-shot video action recognition, and out-of-distribution generalization. AWT consistently outperforms the state-of-the-art methods in each setting. In addition, our extensive studies further demonstrate AWT's effectiveness and adaptability across different VLMs, architectures, and scales.

Deep Learning · Algorithms

Yann Dauphin, Atish Agarwala, Hossein Mobahi

Recent work has shown that methods that regularize second order information like SAM can improve generalization in deep learning. Seemingly similar methods like weight noise and gradient penalties often fail to provide such benefits. We investigate this inconsistency and reveal its connection to the the structure of the Hessian of the loss. Specifically, its decomposition into the positive semi-definite Gauss-Newton matrix and an indefinite matrix, which we call the Nonlinear Modeling Error (NME) matrix. Previous studies have largely overlooked the significance of the NME in their analysis for various reasons. However, we provide empirical and theoretical evidence that the NME is important to the performance of gradient penalties and explains their sensitivity to activation functions. We also provide evidence that the difference in regularization performance between gradient penalties and weight noise can be explained by the NME. Our findings emphasize the necessity of considering the NME in both experimental design and theoretical analysis for sharpness regularization.

Applications

Suhan Cui, Prasenjit Mitra

In the realm of big data and digital healthcare, Electronic Health Records (EHR) have become a rich source of information with the potential to improve patient care and medical research. In recent years, machine learning models have proliferated for analyzing EHR data to predict patients' future health conditions. Among them, some studies advocate for multi-task learning (MTL) to jointly predict multiple target diseases for improving the prediction performance over single task learning. Nevertheless, current MTL frameworks for EHR data have significant limitations due to their heavy reliance on human experts to identify task groups for joint training and design model architectures. To reduce human intervention and improve the framework design, we propose an automated approach named AutoDP, which can search for the optimal configuration of task grouping and architectures simultaneously. To tackle the vast joint search space encompassing task combinations and architectures, we employ surrogate model-based optimization, enabling us to efficiently discover the optimal solution. Experimental results on real-world EHR data demonstrate the efficacy of the proposed AutoDP framework. It achieves significant performance improvements over both hand-crafted and automated state-of-the-art methods, also maintains a feasible search cost at the same time.

Neuroscience, Cognitive Science

Leon Lufkin, Andrew Saxe, Erin Grant

Localized receptive fields—neurons that are selective for certain contiguous spatiotemporal features of their input—populate early sensory regions of the mammalian brain. Unsupervised learning algorithms that optimize explicit sparsity or independence criteria replicate features of these localized receptive fields, but fail to explain directly how localization arises through learning without efficient coding, as occurs in early layers of deep neural networks and might occur in early sensory regions of biological systems. We consider an alternative model in which localized receptive fields emerge without explicit top-down efficiency constraints—a feed-forward neural network trained on a data model inspired by the structure of natural images. Previous work identified the importance of non-Gaussian statistics to localization in this setting but left open questions about the mechanisms driving dynamical emergence. We address these questions by deriving the effective learning dynamics for a single nonlinear neuron, making precise how higher-order statistical properties of the input data drive emergent localization, and we demonstrate that the predictions of these effective dynamics extend to the many-neuron setting. Our analysis provides an alternative explanation for the ubiquity of localization as resulting from the nonlinear dynamics of learning in neural circuits

Physical Models · Physics

Yifei Zhang, Huan-ang Gao, zhou jiang, Hao Zhao

3D particle tracking velocimetry (PTV) is a key technique for analyzing turbulent flow, one of the most challenging computational problems of our century. At the core of 3D PTV is the dual-frame fluid motion estimation algorithm, which tracks particles across two consecutive frames. Recently, deep learning-based methods have achieved impressive accuracy in dual-frame fluid motion estimation; however, they heavily depend on large volumes of labeled data. In this paper, we introduce a new method that is **completely self-supervised and notably outperforms its fully-supervised counterparts while requiring only 1\% of the training samples (without labels) used by previous methods.** Our method features a novel zero-divergence loss that is specific to the domain of turbulent flow. Inspired by the success of splat operation in high-dimensional filtering and random fields, we propose a splat-based implementation for this loss which is both efficient and effective. The self-supervised nature of our method naturally supports test-time optimization, leading to the development of a tailored Dynamic Velocimetry Enhancer (DVE) module. We demonstrate that strong cross-domain robustness is achieved through test-time optimization on unseen leave-one-out synthetic domains and real physical/biological domains. Code, data and models are available at [https://github.com/Forrest-110/FluidMotionNet](https://github.com/Forrest-110/FluidMotionNet).

Ke Xue, Ruo-Tong Chen, Xi Lin, Yunqi Shi, Shixiong Kai, Siyuan Xu, Chao Qian

In modern chip design, placement aims at placing millions of circuit modules, which is an essential step that significantly influences power, performance, and area (PPA) metrics. Recently, reinforcement learning (RL) has emerged as a promising technique for improving placement quality, especially macro placement. However, current RL-based placement methods suffer from long training times, low generalization ability, and inability to guarantee PPA results. A key issue lies in the problem formulation, i.e., using RL to place from scratch, which results in limits useful information and inaccurate rewards during the training process. In this work, we propose an approach that utilizes RL for the refinement stage, which allows the RL policy to learn how to adjust existing placement layouts, thereby receiving sufficient information for the policy to act and obtain relatively dense and precise rewards. Additionally, we introduce the concept of regularity during training, which is considered an important metric in the chip design industry but is often overlooked in current RL placement methods. We evaluate our approach on the ISPD 2005 and ICCAD 2015 benchmark, comparing the global half-perimeter wirelength and regularity of our proposed method against several competitive approaches. Besides, we test the PPA performance using commercial software, showing that RL as a regulator can achieve significant PPA improvements. Our RL regulator can fine-tune placements from any method and enhance their quality. Our work opens up new possibilities for the application of RL in placement, providing a more effective and efficient approach to optimizing chip design. Our code is available at \url{https://github.com/lamda-bbo/macro-regulator}.

Deep Learning · Attention Mechanisms

Yu Zhang, Songlin Yang, Rui-Jie Zhu, Yue Zhang, Leyang Cui, Yiqiao Wang, Bolun Wang, Freda Shi, Bailin Wang, Wei Bi 等

Linear attention Transformers and their gated variants, celebrated for enabling parallel training and efficient recurrent inference, still fall short in recall-intensive tasks compared to traditional Transformers and demand significant resources for training from scratch.This paper introduces Gated Slot Attention (GSA), which enhances Attention with Bounded-memory-Control (ABC) by incorporating a gating mechanism inspired by Gated Linear Attention (GLA).Essentially, GSA comprises a two-layer GLA linked via $\operatorname{softmax}$, utilizing context-aware memory reading and adaptive forgetting to improve memory capacity while maintaining compact recurrent state size.This design greatly enhances both training and inference efficiency through GLA's hardware-efficient training algorithm and reduced state size.Additionally, retaining the $\operatorname{softmax}$ operation is particularly beneficial in ``finetuning pretrained Transformers to RNNs'' (T2R) settings, reducing the need for extensive training from scratch.Extensive experiments confirm GSA's superior performance in scenarios requiring in-context recall and in T2R settings.

Hanwen Jiang, Haitao Yang, Georgios Pavlakos, Qixing Huang

This paper introduces CoFie, a novel local geometry-aware neural surface representation. CoFie is motivated by the theoretical analysis of local SDFs with quadratic approximation. We find that local shapes are highly compressive in an aligned coordinate frame defined by the normal and tangent directions of local shapes. Accordingly, we introduce Coordinate Field, which is a composition of coordinate frames of all local shapes. The Coordinate Field is optimizable and is used to transform the local shapes from the world coordinate frame to the aligned shape coordinate frame. It largely reduces the complexity of local shapes and benefits the learning of MLP-based implicit representations. Moreover, we introduce quadratic layers into the MLP to enhance expressiveness concerning local shape geometry. CoFie is a generalizable surface representation. It is trained on a curated set of 3D shapes and works on novel shape instances during testing. When using the same amount of parameters with prior works, CoFie reduces the shape error by 48% and 56% on novel instances of both training and unseen shape categories. Moreover, CoFie demonstrates comparable performance to prior works when using even 70% fewer parameters. Code and model can be found here: https://hwjiang1510.github.io/CoFie/

Online Learning

Martino Bernasconi, Matteo Castiglioni, Andrea Celli, Federico Fusco

We address a generalization of the bandit with knapsacks problem, where a learner aims to maximize rewards while satisfying an arbitrary set of long-term constraints. Our goal is to design best-of-both-worlds algorithms that perform optimally under both stochastic and adversarial constraints. Previous works address this problem via primal-dual methods, and require some stringent assumptions, namely the Slater's condition, and in adversarial settings, they either assume knowledge of a lower bound on the Slater's parameter, or impose strong requirements on the primal and dual regret minimizers such as requiring weak adaptivity. We propose an alternative and more natural approach based on optimistic estimations of the constraints. Surprisingly, we show that estimating the constraints with an UCB-like approach guarantees optimal performances.Our algorithm consists of two main components: (i) a regret minimizer working on moving strategy sets and (ii) an estimate of the feasible set as an optimistic weighted empirical mean of previous samples. The key challenge in this approach is designing adaptive weights that meet the different requirements for stochastic and adversarial constraints. Our algorithm is significantly simpler than previous approaches, and has a cleaner analysis. Moreover, ours is the first best-of-both-worlds algorithm providing bounds logarithmic in the number of constraints. Additionally, in stochastic settings, it provides $\widetilde O(\sqrt{T})$ regret without Slater's condition.

Learning Theory

Mohammad-Amin Charusaie, Samira Samadi

Learn-to-Defer is a paradigm that enables learning algorithms to work not in isolation but as a team with human experts. In this paradigm, we permit the system to defer a subset of its tasks to the expert. Although there are currently systems that follow this paradigm and are designed to optimize the accuracy of the final human-AI team, the general methodology for developing such systems under a set of constraints (e.g., algorithmic fairness, expert intervention budget, defer of anomaly, etc.) remains largely unexplored. In this paper, using a d-dimensional generalization to the fundamental lemma of Neyman and Pearson (d-GNP), we obtain the Bayes optimal solution for learn-to-defer systems under various constraints. Furthermore, we design a generalizable algorithm to estimate that solution and apply this algorithm to the COMPAS, Hatespeech, and ACSIncome datasets. Our algorithm shows improvements in terms of constraint violation over a set of learn-to-defer baselines and can control multiple constraint violations at once. The use of d-GNP is beyond learn-to-defer applications and can potentially obtain a solution to decision-making problems with a set of controlled expected performance measures.

Generative Models

Seungwoo Yoo, Juil Koo, Kyeongmin Yeo, Minhyuk Sung

We propose a novel method for learning representations of poses for 3D deformable objects, which specializes in 1) disentangling pose information from the object's identity, 2) facilitating the learning of pose variations, and 3) transferring pose information to other object identities. Based on these properties, our method enables the generation of 3D deformable objects with diversity in both identities and poses, using variations of a single object. It does not require explicit shape parameterization such as skeletons or joints, point-level or shape-level correspondence supervision, or variations of the target object for pose transfer.To achieve pose disentanglement, compactness for generative models, and transferability, we first design the pose extractor to represent the pose as a keypoint-based hybrid representation and the pose applier to learn an implicit deformation field. To better distill pose information from the object's geometry, we propose the implicit pose applier to output an intrinsic mesh property, the face Jacobian. Once the extracted pose information is transferred to the target object, the pose applier is fine-tuned in a self-supervised manner to better describe the target object's shapes with pose variations. The extracted poses are also used to train a cascaded diffusion model to enable the generation of novel poses.Our experiments with the DeformThings4D and Human datasets demonstrate state-of-the-art performance in pose transfer and the ability to generate diverse deformed shapes with various objects and poses.

Theory · Statistics

Xin Chen, Anderson Ye Zhang

We study clustering under anisotropic Gaussian Mixture Models (GMMs), where covariance matrices from different clusters are unknown and are not necessarily the identity matrix. We analyze two anisotropic scenarios: homogeneous, with identical covariance matrices, and heterogeneous, with distinct matrices per cluster. For these models, we derive minimax lower bounds that illustrate the critical influence of covariance structures on clustering accuracy. To solve the clustering problem, we consider a variant of Lloyd's algorithm, adapted to estimate and utilize covariance information iteratively. We prove that the adjusted algorithm not only achieves the minimax optimality but also converges within a logarithmic number of iterations, thus bridging the gap between theoretical guarantees and practical efficiency.

Hongren Yan, Yuhua Qian, Furong Peng, Jiachen Luo, zheqing zhu, Feijiang Li

Neural Collapse (NC) was a recently discovered phenomenon that the output features and the classifier weights of the neural network converge to optimal geometric structures at the Terminal Phase of Training (TPT) under various losses. However, the relationship between these optimal structures at TPT and the classification performance remains elusive, especially in imbalanced learning. Even though it is noticed that fixing the classifier to an optimal structure can mitigate the minority collapse problem, the performance is still not comparable to the classical imbalanced learning methods with a learnable classifier. In this work, we find that the optimal structure can be designed to represent a better classification rule, and thus achieve better performance. In particular, we justify that, to achieve better classification, the features from the minor classes should align with more directions. This justification then yields a decision rule called the Generalized Classification Rule (GCR) and we also term these directions as the centers of the classes. Then we study the NC under an MSE-type loss via the Unconstrained Features Model (UFM) framework where (1) the features from a class tend to collapse to the mean of the corresponding centers of that class (named Neural Collapse to Multiple Centers (NCMC)) at the global optimum, and (2) the original classifier approximates a surrogate to GCR when NCMC occurs. Based on the analysis, we develop a strategy for determining the number of centers and propose a Cosine Loss function for the fixed classifier that induces NCMC. Our experiments have shown that the Cosine Loss can induce NCMC and has performance on long-tail classification comparable to the classical imbalanced learning methods.

Learning Theory

Xingwu Chen, Lei Zhao, Difan Zou

Despite the remarkable success of transformer-based models in various real-world tasks, their underlying mechanisms remain poorly understood. Recent studies have suggested that transformers can implement gradient descent as an in-context learner for linear regression problems and have developed various theoretical analyses accordingly. However, these works mostly focus on the expressive power of transformers by designing specific parameter constructions, lacking a comprehensive understanding of their inherent working mechanisms post-training. In this study, we consider a sparse linear regression problem and investigate how a trained multi-head transformer performs in-context learning. We experimentally discover that the utilization of multi-heads exhibits different patterns across layers: multiple heads are utilized and essential in the first layer, while usually only a single head is sufficient for subsequent layers. We provide a theoretical explanation for this observation: the first layer preprocesses the context data, and the following layers execute simple optimization steps based on the preprocessed context. Moreover, we demonstrate that such a preprocess-then-optimize algorithm can significantly outperform naive gradient descent and ridge regression algorithms. Further experimental results support our explanations. Our findings offer insights into the benefits of multi-head attention and contribute to understanding the more intricate mechanisms hidden within trained transformers.

Theory · Reinforcement Learning and Planning

Yang Peng, Liangyu Zhang, Zhihua Zhang

Distributional reinforcement learning (DRL) has achieved empirical success in various domains.One of the core tasks in the field of DRL is distributional policy evaluation, which involves estimating the return distribution $\eta^\pi$ for a given policy $\pi$.The distributional temporal difference learning has been accordingly proposed, whichis an extension of the temporal difference learning (TD) in the classic RL area.In the tabular case, Rowland et al. [2018] and Rowland et al. [2023] proved the asymptotic convergence of two instances of distributional TD, namely categorical temporal difference learning (CTD) and quantile temporal difference learning (QTD), respectively.In this paper, we go a step further and analyze the finite-sample performance of distributional TD.To facilitate theoretical analysis, we propose a non-parametric distributional TD learning (NTD).For a $\gamma$-discounted infinite-horizon tabular Markov decision process,we show that for NTD we need $\widetilde O\left(\frac{1}{\varepsilon^{2p}(1-\gamma)^{2p+1}}\right)$ iterations to achieve an $\varepsilon$-optimal estimator with high probability, when the estimation error is measured by the $p$-Wasserstein distance.This sample complexity bound is minimax optimal (up to logarithmic factors) in the case of the $1$-Wasserstein distance.To achieve this, we establish a novel Freedman's inequality in Hilbert spaces, which would be of independent interest.In addition, we revisit CTD, showing that the same non-asymptotic convergence bounds hold for CTD in the case of the $p$-Wasserstein distance.