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Interpretability

James Oldfield, Markos Georgopoulos, Grigorios Chrysos, Christos Tzelepis, Yannis Panagakis, Mihalis Nicolaou, Jiankang Deng, Ioannis Patras

The Mixture of Experts (MoE) paradigm provides a powerful way to decompose dense layers into smaller, modular computations often more amenable to human interpretation, debugging, and editability. However, a major challenge lies in the computational cost of scaling the number of experts high enough to achieve fine-grained specialization. In this paper, we propose the Multilinear Mixture of Experts (μMoE) layer to address this, focusing on vision models. μMoE layers enable scalable expert specialization by performing an implicit computation on prohibitively large weight tensors entirely in factorized form. Consequently, μMoEs (1) avoid the restrictively high inference-time costs of dense MoEs, yet (2) do not inherit the training issues of the popular sparse MoEs' discrete (non-differentiable) expert routing. We present both qualitative and quantitative evidence that scaling μMoE layers when fine-tuning foundation models for vision tasks leads to more specialized experts at the class-level, further enabling manual bias correction in CelebA attribute classification. Finally, we show qualitative results demonstrating the expert specialism achieved when pre-training large GPT2 and MLP-Mixer models with parameter-matched μMoE blocks at every layer, maintaining comparable accuracy. Our code is available at: https://github.com/james-oldfield/muMoE.

Trustworthy Machine Learning

Louis Chen, Roberto Szechtman, Matan Seri

The Benjamini-Hochberg (BH) procedure is widely used to control the false detection rate (FDR) in multiple testing. Applications of this control abound in drug discovery, forensics, anomaly detection, and, in particular, machine learning, ranging from nonparametric outlier detection to out-of-distribution detection and one-class classification methods. Considering this control could be relied upon in critical safety/security contexts, we investigate its adversarial robustness. More precisely, we study under what conditions BH does and does not exhibit adversarial robustness, we present a class of simple and easily implementable adversarial test-perturbation algorithms, and we perform computational experiments. With our algorithms, we demonstrate that there are conditions under which BH's control can be significantly broken with relatively few (even just one) test score perturbation(s), and provide non-asymptotic guarantees on the expected adversarial-adjustment to FDR. Our technical analysis involves a combinatorial reframing of the BH procedure as a ``balls into bins'' process, and drawing a connection to generalized ballot problems to facilitate an information-theoretic approach for deriving non-asymptotic lower bounds.

Graph Neural Networks

Tuan Anh Pham, Vikas Garg

Graph neural networks (GNNs) have been analyzed from multiple perspectives, including the WL-hierarchy, which exposes limits on their expressivity to distinguish graphs. However, characterizing the class of functions that they learn has remained unresolved. We address this fundamental question for message passing GNNs under ReLU activations, i.e., the de-facto choice for most GNNs.We first show that such GNNs learn tropical rational signomial maps or continuous piecewise linear functions, establishing an equivalence with feedforward networks (FNNs). We then elucidate the role of the choice of aggregation and update functions, and derive the first general upper and lower bounds on the geometric complexity (i.e., the number of linear regions), establishing new results for popular architectures such as GraphSAGE and GIN. We also introduce and theoretically analyze several new architectures to illuminate the relative merits of the feedforward and the message passing layers, and the tradeoffs involving depth and number of trainable parameters. Finally, we also characterize the decision boundary for node and graph classification tasks.

Physical Models · Physics

Jonas Spinner, Victor Breso, Pim de Haan, Tilman Plehn, Jesse Thaler, Johann Brehmer

Extracting scientific understanding from particle-physics experiments requires solving diverse learning problems with high precision and good data efficiency. We propose the Lorentz Geometric Algebra Transformer (L-GATr), a new multi-purpose architecture for high-energy physics. L-GATr represents high-energy data in a geometric algebra over four-dimensional space-time and is equivariant under Lorentz transformations, the symmetry group of relativistic kinematics. At the same time, the architecture is a Transformer, which makes it versatile and scalable to large systems. L-GATr is first demonstrated on regression and classification tasks from particle physics. We then construct the first Lorentz-equivariant generative model: a continuous normalizing flow based on an L-GATr network, trained with Riemannian flow matching. Across our experiments, L-GATr is on par with or outperforms strong domain-specific baselines.

Computer Vision · Video Understanding

Nitesh Bharadwaj Gundavarapu, Luke Friedman, Raghav Goyal, Chaitra Hegde, Eirikur Agustsson, Sagar Waghmare, Mikhail Sirotenko, Ming-Hsuan Yang, Tobias Weyand, Boqing Gong 等

Video understanding has witnessed significant progress with recent video foundation models demonstrating strong performance owing to self-supervised pre-training objectives; Masked Autoencoders (MAE) being the design of choice. Nevertheless, the majority of prior works that leverage MAE pre-training have focused on relatively short video representations (16 / 32 frames in length) largely due to hardware memory and compute limitations that scale poorly with video length due to the dense memory-intensive self-attention decoding. One natural strategy to address these challenges is to subsample tokens to reconstruct during decoding (or decoder masking). In this work, we propose an effective strategy for prioritizing tokens which allows training on longer video sequences (128 frames) and gets better performance than, more typical, random and uniform masking strategies. The core of our approach is an adaptive decoder masking strategy that prioritizes the most important tokens and uses quantized tokens as reconstruction objectives. Our adaptive strategy leverages a powerful MAGVIT-based tokenizer that jointly learns the tokens and their priority. We validate our design choices through exhaustive ablations and observe improved performance of the resulting long-video (128 frames) encoders over short-video (32 frames) counterparts. With our long-video masked autoencoder (LVMAE) strategy, we surpass state-of-the-art on Diving48 by 3.9 points and EPIC-Kitchens-100 verb classification by 2.5 points while relying on a simple core architecture and video-only pre-training (unlike some of the prior works that require millions of labeled video-text pairs or specialized encoders).

Multimodal Models

Yang Yang, Fengqiang Wan, Qing-Yuan Jiang, Yi Xu

Multimodal learning falls into the trap of the optimization dilemma due to the modality imbalance phenomenon, leading to unsatisfactory performance in real applications. A core reason for modality imbalance is that the models of each modality converge at different rates. Many attempts naturally focus on adjusting learning procedures adaptively. Essentially, the reason why models converge at different rates is because the difficulty of fitting category labels is inconsistent for each modality during learning. From the perspective of fitting labels, we find that appropriate positive intervention label fitting can correct this difference in learning ability. By exploiting the ability of contrastive learning to intervene in the learning of category label fitting, we propose a novel multimodal learning approach that dynamically integrates unsupervised contrastive learning and supervised multimodal learning to address the modality imbalance problem. We find that a simple yet heuristic integration strategy can significantly alleviate the modality imbalance phenomenon. Moreover, we design a learning-based integration strategy to integrate two losses dynamically, further improving the performance. Experiments on widely used datasets demonstrate the superiority of our method compared with state-of-the-art (SOTA) multimodal learning approaches. The code is available at https://github.com/njustkmg/NeurIPS24-LFM.

Neuroscience, Cognitive Science

Yihe Wang, Nan Huang, Taida Li, Yujun Yan, Xiang Zhang

Medical time series (MedTS) data, such as Electroencephalography (EEG) and Electrocardiography (ECG), play a crucial role in healthcare, such as diagnosing brain and heart diseases. Existing methods for MedTS classification primarily rely on handcrafted biomarkers extraction and CNN-based models, with limited exploration of transformer-based models. In this paper, we introduce Medformer, a multi-granularity patching transformer tailored specifically for MedTS classification. Our method incorporates three novel mechanisms to leverage the unique characteristics of MedTS: cross-channel patching to leverage inter-channel correlations, multi-granularity embedding for capturing features at different scales, and two-stage (intra- and inter-granularity) multi-granularity self-attention for learning features and correlations within and among granularities. We conduct extensive experiments on five public datasets under both subject-dependent and challenging subject-independent setups. Results demonstrate Medformer's superiority over 10 baselines, achieving top averaged ranking across five datasets on all six evaluation metrics. These findings underscore the significant impact of our method on healthcare applications, such as diagnosing Myocardial Infarction, Alzheimer's, and Parkinson's disease. We release the source code at https://github.com/DL4mHealth/Medformer.

Trustworthy Machine Learning

Changdae Oh, Hyesu Lim, Mijoo Kim, Dongyoon Han, Sangdoo Yun, Jaegul Choo, Alexander Hauptmann, Zhi-Qi Cheng, Kyungwoo Song

Improving out-of-distribution (OOD) generalization during in-distribution (ID) adaptation is a primary goal of robust fine-tuning of zero-shot models beyond naive fine-tuning. However, despite decent OOD generalization performance from recent robust fine-tuning methods, confidence calibration for reliable model output has not been fully addressed. This work proposes a robust fine-tuning method that improves both OOD accuracy and confidence calibration simultaneously in vision language models. Firstly, we show that both OOD classification and OOD calibration errors have a shared upper bound consisting of two terms of ID data: 1) ID calibration error and 2) the smallest singular value of the ID input covariance matrix. Based on this insight, we design a novel framework that conducts fine-tuning with a constrained multimodal contrastive loss enforcing a larger smallest singular value, which is further guided by the self-distillation of a moving-averaged model to achieve calibrated prediction as well. Starting from empirical evidence supporting our theoretical statements, we provide extensive experimental results on ImageNet distribution shift benchmarks that demonstrate the effectiveness of our theorem and its practical implementation.

Deep Learning · Everything Else

Jie Shao, Ke Zhu, Hanxiao Zhang, Jianxin Wu

This paper introduces a novel pipeline for long-tail (LT) recognition that diverges from conventional strategies. Instead, it leverages the long-tailed dataset itself to generate a balanced proxy dataset without utilizing external data or model. We deploy a diffusion model trained from scratch on only the long-tailed dataset to create this proxy and verify the effectiveness of the data produced. Our analysis identifies approximately-in-distribution (AID) samples, which slightly deviate from the real data distribution and incorporate a blend of class information, as the crucial samples for enhancing the generative model's performance in long-tail classification. We promote the generation of AID samples during the training of a generative model by utilizing a feature extractor to guide the process and filter out detrimental samples during generation. Our approach, termed Diffusion model for Long-Tail recognition (DiffuLT), represents a pioneer application of generative models in long-tail recognition. DiffuLT achieves state-of-the-art results on CIFAR10-LT, CIFAR100-LT, and ImageNet-LT, surpassing leading competitors by significant margins. Comprehensive ablations enhance the interpretability of our pipeline. Notably, the entire generative process is conducted without relying on external data or pre-trained model weights, which leads to its generalizability to real-world long-tailed scenarios.

Trustworthy Machine Learning

Xin Qiu, Risto Miikkulainen

With the widespread application of Large Language Models (LLMs) to various domains, concerns regarding the trustworthiness of LLMs in safety-critical scenarios have been raised, due to their unpredictable tendency to hallucinate and generate misinformation. Existing LLMs do not have an inherent functionality to provide the users with an uncertainty/confidence metric for each response it generates, making it difficult to evaluate trustworthiness. Although several studies aim to develop uncertainty quantification methods for LLMs, they have fundamental limitations, such as being restricted to classification tasks, requiring additional training and data, considering only lexical instead of semantic information, and being prompt-wise but not response-wise. A new framework is proposed in this paper to address these issues. Semantic density extracts uncertainty/confidence information for each response from a probability distribution perspective in semantic space. It has no restriction on task types and is "off-the-shelf" for new models and tasks. Experiments on seven state-of-the-art LLMs, including the latest Llama 3 and Mixtral-8x22B models, on four free-form question-answering benchmarks demonstrate the superior performance and robustness of semantic density compared to prior approaches.

Graph Neural Networks

Ya-Wei Eileen Lin, Ronen Talmon, Ron Levie

Equivariant machine learning is an approach for designing deep learning models that respect the symmetries of the problem, with the aim of reducing model complexity and improving generalization. In this paper, we focus on an extension of shift equivariance, which is the basis of convolution networks on images, to general graphs. Unlike images, graphs do not have a natural notion of domain translation. Therefore, we consider the graph functional shifts as the symmetry group: the unitary operators that commute with the graph shift operator. Notably, such symmetries operate in the signal space rather than directly in the spatial space.We remark that each linear filter layer of a standard spectral graph neural network (GNN) commutes with graph functional shifts, but the activation function breaks this symmetry. Instead, we propose nonlinear spectral filters (NLSFs) that are fully equivariant to graph functional shifts and show that they have universal approximation properties. The proposed NLSFs are based on a new form of spectral domain that is transferable between graphs. We demonstrate the superior performance of NLSFs over existing spectral GNNs in node and graph classification benchmarks.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Jake Snell, Gianluca Bencomo, Tom Griffiths

Most applications of machine learning to classification assume a closed set of balanced classes. This is at odds with the real world, where class occurrence statistics often follow a long-tailed power-law distribution and it is unlikely that all classes are seen in a single sample. Nonparametric Bayesian models naturally capture this phenomenon, but have significant practical barriers to widespread adoption, namely implementation complexity and computational inefficiency. To address this, we present a method for extracting the inductive bias from a nonparametric Bayesian model and transferring it to an artificial neural network. By simulating data with a nonparametric Bayesian prior, we can metalearn a sequence model that performs inference over an unlimited set of classes. After training, this "neural circuit" has distilled the corresponding inductive bias and can successfully perform sequential inference over an open set of classes. Our experimental results show that the metalearned neural circuit achieves comparable or better performance than particle filter-based methods for inference in these models while being faster and simpler to use than methods that explicitly incorporate Bayesian nonparametric inference.

Deep Learning · Theory

Hrithik Ravi, Clay Scott, Daniel Soudry, Yutong Wang

Implicit bias describes the phenomenon where optimization-based training algorithms, without explicit regularization, show a preference for simple estimators even when more complex estimators have equal objective values. Multiple works have developed the theory of implicit bias for binary classification under the assumption that the loss satisfies an *exponential tail property*. However, there is a noticeable gap in analysis for multiclass classification, with only a handful of results which themselves are restricted to the cross-entropy loss. In this work, we employ the framework of Permutation Equivariant and Relative Margin-based (PERM) losses [Wang and Scott, 2024] to introduce a multiclass extension of the exponential tail property. This class of losses includes not only cross-entropy but also other losses. Using this framework, we extend the implicit bias result of Soudry et al. [2018] to multiclass classification. Furthermore, our proof techniques closely mirror those of the binary case, thus illustrating the power of the PERM framework for bridging the binary-multiclass gap.

Neuroscience, Cognitive Science

Hadi Vafaii, Dekel Galor, Jacob Yates

Variational autoencoders (VAE) employ Bayesian inference to interpret sensory inputs, mirroring processes that occur in primate vision across both ventral (Higgins et al., 2021) and dorsal (Vafaii et al., 2023) pathways. Despite their success, traditional VAEs rely on continuous latent variables, which significantly deviates from the discrete nature of biological neurons. Here, we developed the Poisson VAE (P-VAE), a novel architecture that combines principles of predictive coding with a VAE that encodes inputs into discrete spike counts. Combining Poisson-distributed latent variables with predictive coding introduces a metabolic cost term in the model loss function, suggesting a relationship with sparse coding which we verify empirically. Additionally, we analyze the geometry of learned representations, contrasting the P-VAE to alternative VAE models. We find that the P-VAE encodes its inputs in relatively higher dimensions, facilitating linear separability of categories in a downstream classification task with a much better (5x) sample efficiency. Our work provides an interpretable computational framework to study brain-like sensory processing and paves the way for a deeper understanding of perception as an inferential process.

Deep Learning · Representation Learning

Ali Behrouz, Michele Santacatterina, Ramin Zabih

Modeling multivariate time series is a well-established problem with a wide range of applications from healthcare to financial markets. It, however, is challenging as it requires methods to (1) have high expressive power of representing complicated dependencies along the time axis to capture both long-term progression and seasonal patterns, (2) capture the inter-variate dependencies when it is informative, (3) dynamically model the dependencies of variate and time dimensions, and (4) have efficient training and inference for very long sequences. Traditional State Space Models (SSMs) are classical approaches for univariate time series modeling due to their simplicity and expressive power to represent linear dependencies. They, however, have fundamentally limited expressive power to capture non-linear dependencies, are slow in practice, and fail to model the inter-variate information flow. Despite recent attempts to improve the expressive power of SSMs by using deep structured SSMs, the existing methods are either limited to univariate time series, fail to model complex patterns (e.g., seasonal patterns), fail to dynamically model the dependencies of variate and time dimensions, and/or are input-independent. We present Chimera, an expressive variation of the 2-dimensional SSMs with careful design of parameters to maintain high expressive power while keeping the training complexity linear. Using two SSM heads with different discretization processes and input-dependent parameters, Chimera is provably able to learn long-term progression, seasonal patterns, and desirable dynamic autoregressive processes. To improve the efficiency of complex 2D recurrence, we present a fast training using a new 2-dimensional parallel selective scan. Our experimental evaluation shows the superior performance of Chimera on extensive and diverse benchmarks, including ECG and speech time series classification, long-term and short-term time series forecasting, and time series anomaly detection.

Generative Models · Diffusion models

Huanran Chen, Yinpeng Dong, Shitong Shao, Hao Zhongkai, Xiao Yang, Hang Su, Jun Zhu

Generative learning, recognized for its effective modeling of data distributions, offers inherent advantages in handling out-of-distribution instances, especially for enhancing robustness to adversarial attacks. Among these, diffusion classifiers, utilizing powerful diffusion models, have demonstrated superior empirical robustness. However, a comprehensive theoretical understanding of their robustness is still lacking, raising concerns about their vulnerability to stronger future attacks. In this study, we prove that diffusion classifiers possess $O(1)$ Lipschitzness, and establish their certified robustness, demonstrating their inherent resilience. To achieve non-constant Lipschitzness, thereby obtaining much tighter certified robustness, we generalize diffusion classifiers to classify Gaussian-corrupted data. This involves deriving the evidence lower bounds (ELBOs) for these distributions, approximating the likelihood using the ELBO, and calculating classification probabilities via Bayes' theorem. Experimental results show the superior certified robustness of these Noised Diffusion Classifiers (NDCs). Notably, we achieve over 80\% and 70\% certified robustness on CIFAR-10 under adversarial perturbations with \(\ell_2\) norms less than 0.25 and 0.5, respectively, using a single off-the-shelf diffusion model without any additional data.

Deep Learning · Robustness

Saiyue Lyu, Shadab Shaikh, Frederick Shpilevskiy, Evan Shelhamer, Mathias Lécuyer

We propose Adaptive Randomized Smoothing (ARS) to certify the predictions of our test-time adaptive models against adversarial examples.ARS extends the analysis of randomized smoothing using $f$-Differential Privacy to certify the adaptive composition of multiple steps.For the first time, our theory covers the sound adaptive composition of general and high-dimensional functions of noisy inputs.We instantiate ARS on deep image classification to certify predictions against adversarial examples of bounded $L_{\infty}$ norm.In the $L_{\infty}$ threat model, ARS enables flexible adaptation through high-dimensional input-dependent masking.We design adaptivity benchmarks, based on CIFAR-10 and CelebA, and show that ARS improves standard test accuracy by 1 to 15\% points.On ImageNet, ARS improves certified test accuracy by up to 1.6% points over standard RS without adaptivity. Our code is available at [https://github.com/ubc-systopia/adaptive-randomized-smoothing](https://github.com/ubc-systopia/adaptive-randomized-smoothing).

Deep Learning · Theory

George Andriopoulos, Zixuan Dong, Li Guo, Zifan Zhao, Keith Ross

Recently it has been observed that neural networks exhibit Neural Collapse (NC) during the final stage of training for the classification problem. We empirically show that multivariate regression, as employed in imitation learning and other applications, exhibits Neural Regression Collapse (NRC), a new form of neural collapse: (NRC1) The last-layer feature vectors collapse to the subspace spanned by the $n$ principal components of the feature vectors, where $n$ is the dimension of the targets (for univariate regression, $n=1$); (NRC2) The last-layer feature vectors also collapse to the subspace spanned by the last-layer weight vectors; (NRC3) The Gram matrix for the weight vectors converges to a specific functional form that depends on the covariance matrix of the targets. After empirically establishing the prevalence of (NRC1)-(NRC3) for a variety of datasets and network architectures, we provide an explanation of these phenomena by modeling the regression task in the context of the Unconstrained Feature Model (UFM), in which the last layer feature vectors are treated as free variables when minimizing the loss function. We show that when the regularization parameters in the UFM model are strictly positive, then (NRC1)-(NRC3) also emerge as solutions in the UFM optimization problem. We also show that if the regularization parameters are equal to zero, then there is no collapse. To our knowledge, this is the first empirical and theoretical study of neural collapse in the context of regression. This extension is significant not only because it broadens the applicability of neural collapse to a new category of problems but also because it suggests that the phenomena of neural collapse could be a universal behavior in deep learning.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Arijit Sehanobish, Kumar Avinava Dubey, Krzysztof M Choromanski, Somnath Basu Roy Chowdhury, Deepali Jain, Vikas Sindhwani, Snigdha Chaturvedi

Recent efforts to scale Transformer models have demonstrated rapid progress across a wide range of tasks (Wei at. al 2022). However, fine-tuning these models for downstream tasks is quite expensive due to their large parameter counts. Parameter-efficient fine-tuning (PEFT) approaches have emerged as a viable alternative, allowing us to fine-tune models by updating only a small number of parameters. In this work, we propose a general framework for parameter efficient fine-tuning (PEFT), based on *structured unrestricted-rank matrices* (SURM) which can serve as a drop-in replacement for popular approaches such as Adapters and LoRA. Unlike other methods like LoRA, SURMs give us more flexibility in finding the right balance between compactness and expressiveness. This is achieved by using *low displacement rank matrices* (LDRMs), which hasn't been used in this context before. SURMs remain competitive with baselines, often providing significant quality improvements while using a smaller parameter budget. SURMs achieve: **5**-**7**% accuracy gains on various image classification tasks while replacing low-rank matrices in LoRA and: up to **12x** reduction of the number of parameters in adapters (with virtually no loss in quality) on the GLUE benchmark.

Applications

Yubin Kim, Chanwoo Park, Hyewon Jeong, Yik Siu Chan, Xuhai "Orson" Xu, Daniel McDuff, Hyeonhoon Lee, Marzyeh Ghassemi, Cynthia Breazeal, Hae Park

Foundation models are becoming valuable tools in medicine. Yet despite their promise, the best way to leverage Large Language Models (LLMs) in complex medical tasks remains an open question. We introduce a novel multi-agent framework, named **M**edical **D**ecision-making **Agents** (**MDAgents**) that helps to address this gap by automatically assigning a collaboration structure to a team of LLMs. The assigned solo or group collaboration structure is tailored to the medical task at hand, a simple emulation inspired by the way real-world medical decision-making processes are adapted to tasks of different complexities. We evaluate our framework and baseline methods using state-of-the-art LLMs across a suite of real-world medical knowledge and clinical diagnosis benchmarks, including a comparison ofLLMs’ medical complexity classification against human physicians. MDAgents achieved the **best performance in seven out of ten** benchmarks on tasks requiring an understanding of medical knowledge and multi-modal reasoning, showing a significant **improvement of up to 4.2\%** ($p$ < 0.05) compared to previous methods' best performances. Ablation studies reveal that MDAgents effectively determines medical complexity to optimize for efficiency and accuracy across diverse medical tasks. Notably, the combination of moderator review and external medical knowledge in group collaboration resulted in an average accuracy **improvement of 11.8\%**. Our code can be found at https://github.com/mitmedialab/MDAgents.