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Applications · Neuroscience, Cognitive Science

Pantelis Vafidis, Aman Bhargava, Antonio Rangel

Intelligent perception and interaction with the world hinges on internal representations that capture its underlying structure ("disentangled" or "abstract" representations). Disentangled representations serve as world models, isolating latent factors of variation in the world along approximately orthogonal directions, thus facilitating feature-based generalization. We provide experimental and theoretical results guaranteeing the emergence of disentangled representations in agents that optimally solve multi-task evidence accumulation classification tasks, canonical in the neuroscience literature. The key conceptual finding is that, by producing accurate multi-task classification estimates, a system implicitly represents a set of coordinates specifying a disentangled representation of the underlying latent state of the data it receives. The theory provides conditions for the emergence of these representations in terms of noise, number of tasks, and evidence accumulation time, when the classification boundaries are affine in the latent space. Surprisingly, the theory also produces closed-form expressions for extracting the disentangled representation from the model's latent state $\mathbf Z(t)$. We experimentally validate these predictions in RNNs trained on multi-task classification, which learn disentangled representations in the form of continuous attractors, leading to zero-shot out-of-distribution (OOD) generalization in predicting latent factors. We demonstrate the robustness of our framework across autoregressive architectures, decision boundary geometries and in tasks requiring classification confidence estimation. We find that transformers are particularly suited for disentangling representations, which might explain their unique world understanding abilities. Overall, our framework establishes a formal link between competence at multiple tasks and the formation of disentangled, interpretable world models in both biological and artificial systems, and helps explain why ANNs often arrive at human-interpretable concepts, and how they both may acquire exceptional zero-shot generalization capabilities.

Optimization · Large Scale, Parallel and Distributed

Yu Wu, Yansong Li, Zeyu Dong, Nitya Sathyavageeswaran, Anand Sarwate

Deploying complex machine learning models on resource-constrained devices is challenging due to limited computational power, memory, and model retrainability. To address these limitations, a hybrid system can be established by augmenting the local model with a server-side model, where samples are selectively deferred by a *rejector* and then sent to the server for processing. The hybrid system enables efficient use of computational resources while minimizing the overhead associated with server usage. The recently proposed Learning to Help (L2H) model proposed training a server model given a fixed local (client) model. This differs from the Learning to Defer (L2D) framework which trains the client for a fixed (expert) server. In both L2D and L2H, the training includes learning a rejector at the client to determine when to query the server. In this work, we extend the L2H model from binary to multi-class classification problems and demonstrate its applicability in a number of different scenarios of practical interest in which access to the server may be limited by cost, availability, or policy. We derive a stage-switching surrogate loss function that is differentiable, convex, and consistent with the Bayes rule corresponding to the 0-1 loss for the L2H model. Experiments show that our proposed methods offer an efficient and practical solution for multi-class classification in resource-constrained environments.

Social Aspects · Accountability, Transparency and Interpretability

Fawaz Sammani, Nikos Deligiannis

Natural Language Explanations (NLEs) interpret the decision-making process of a given model through textual sentences. Current NLEs suffer from a severe limitation; they are unfaithful to the model’s actual reasoning process, as a separate textual decoder is explicitly trained to generate those explanations using annotated datasets for a specific task, leading them to reflect what annotators desire. In this work, we take the first step towards generating faithful NLEs for any visual classification model without any training data. Our approach models the relationship between class embeddings from the classifier of the vision model and their corresponding class names via a simple MLP which trains in seconds. After training, we can map any new text to the classifier space and measure its association with the visual features. We conduct experiments on 38 vision models, including both CNNs and Transformers. In addition to NLEs, our method offers other advantages such as zero-shot image classification and fine-grained concept discovery.

Deep Learning · Algorithms

Yiting Chen, Qitian Wu, Junchi Yan

The energy-based model provides a unified framework for various learning models where an energy value is assigned to each configuration of random variables based on probability. Recently, different methods have been proposed to derive an energy value out of the logits of a classifier for out-of-distribution (OOD) detection or OOD generalization. However, these methods mainly focus on the energy difference between in-distribution and OOD data samples, neglecting the energy difference among in-distribution data samples. In this paper, we show that the energy among in-distribution data also requires attention. We propose to investigate the energy difference between in-distribution data samples. Both empirically and theoretically, we show that previous methods for subpopulation shift (\emph{e.g.}, long-tail classification) such as data re-weighting and margin control apply implicit energy regularization and we provide a unified framework from the energy perspective. With the influence function, we further extend the energy regularization framework to OOD generalization scenarios where the distribution shift is more implicit compared to the long-tail recognition scenario. We conduct experiments on long-tail datasets, subpopulation shift benchmarks, and OOD generalization benchmarks to show the effectiveness of the proposed energy regularization.

Deep Learning · Other Representation Learning

Liangliang Shi, Zhengyan Shi, Junchi Yan

Knowledge Distillation (KD) has been a popular paradigm for training a (smaller) student model from its teacher model. However, little research has been done on the practical scenario where only a subset of the teacher's knowledge needs to be distilled, which we term selective KD (SelKD). This demand is especially pronounced in the era of foundation models, where the teacher model can be significantly larger than the student model. To address this issue, we propose to rethink the knowledge distillation problem from the perspective of Inverse Optimal Transport (IOT). Previous Bayesian frameworks mapped each sample to the probabilities of corresponding labels in an end-to-end manner, which fixed the number of classification categories and hindered effective partial knowledge transfer. In contrast, IOT calculates from the standpoint of transportation or matching, allowing for the flexible selection of samples and their quantities for matching. Traditional logit-based KD can be viewed as a special case within the IOT framework. Building on this IOT foundation, we formalize this setting in the context of classification, where only selected categories from the teacher's category space are required to be recognized by the student in the context of closed-set recognition, which we call closed-set SelKD, enhancing the student's performance on specific subtasks. Furthermore, we extend the closed-set SelKD, introducing an open-set version of SelKD, where the student model is required to provide a "not selected" response for categories outside its assigned task. Experimental results on standard benchmarks demonstrate the superiority of our approach. The source code is available at: \href{https://github.com/machoshi/SelKD}

Applications · Health

Lehan Wang, Haonan Wang, Honglong Yang, Jiaji Mao, Zehong Yang, Jun Shen, Xiaomeng Li

Several medical Multimodal Large Languange Models (MLLMs) have been developed to address tasks involving visual images with textual instructions across various medical modalities, achieving impressive results. Most current medical generalist models are region-agnostic, treating the entire image as a holistic representation. However, they struggle to identify which specific regions they are focusing on when generating a sentence.To mimic the behavior of doctors, who typically begin by reviewing the entire image before concentrating on specific regions for a thorough evaluation, we aim to enhance the capability of medical MLLMs in understanding anatomical regions within entire medical scans.To achieve it, we first formulate \textbf{Region-Centric tasks} and construct a \textbf{large-scale dataset, MedRegInstruct,} to incorporate regional information into training. Combining our collected dataset with other medical multimodal corpora for training, we propose a \textbf{Region-Aware medical MLLM, MedRegA}, which is the first bilingual generalist medical AI system to simultaneously handle image-level and region-level medical vision-language tasks across a broad range of modalities. Our MedRegA not only enables three region-centric tasks, but also achieves the best performance for visual question answering, report generation and medical image classification over 8 modalities, showcasing significant versatility. Experiments demonstrate that our model can not only accomplish powerful performance across various medical vision-language tasks in bilingual settings, but also recognize and detect structures in multimodal medical scans, boosting the interpretability and user interactivity of medical MLLMs. The codes and model will be made publicly available.

Applications · Computer Vision

Xinghao Chen, Siwei Li, Yijing Yang, Yunhe Wang

Transformer and its variants have shown great potential for various vision tasks in recent years, including image classification, object detection and segmentation. Meanwhile, recent studies also reveal that with proper architecture design, convolutional networks (ConvNets) also achieve competitive performance with transformers. However, no prior methods have explored to utilize pure convolution to build a Transformer-style Decoder module, which is essential for Encoder-Decoder architecture like Detection Transformer (DETR).To this end, in this paper we explore whether we could build query-based detection and segmentation framework with ConvNets instead of sophisticated transformer architecture.We propose a novel mechanism dubbed InterConv to perform interaction between object queries and image features via convolutional layers. Equipped with the proposed InterConv, we build Detection ConvNet (DECO), which is composed of a backbone and convolutional encoder-decoder architecture. We compare the proposed DECO against prior detectors on the challenging COCO benchmark.Despite its simplicity, our DECO achieves competitive performance in terms of detection accuracy and running speed. Specifically, with the ResNet-18 and ResNet-50 backbone, our DECO achieves $40.5\%$ and $47.8\%$ AP with $66$ and $34$ FPS, respectively. The proposed method is also evaluated on the segment anything task, demonstrating similar performance and higher efficiency.We hope the proposed method brings another perspective for designing architectures for vision tasks.Codes are available at \url{https://github.com/xinghaochen/DECO} and \url{https://github.com/mindspore-lab/models/tree/master/research/huawei-noah/DECO}.

Applications · Chemistry and Drug Discovery

Vincent Mallet, Yangyang Miao, Souhaib Attaiki, Bruno Correia, Maks Ovsjanikov

While there has been significant progress in evaluating and comparing different representations for learning on protein data, the role of surface-based learning approaches remains not well-understood. In particular, there is a lack of direct and fair benchmark comparison between the best available surface-based learning methods against alternative representations such as graphs. Moreover, the few existing surface-based approaches either use surface information in isolation or, at best, perform global pooling between surface and graph-based architectures. In this work, we fill this gap by first adapting a state-of-the-art surface encoder for protein learning tasks. We then perform a direct and fair comparison of the resulting method against alternative approaches within the Atom3D benchmark, highlighting the limitations of pure surface-based learning. Finally, we propose an integrated approach, which allows learned feature sharing between graphs and surface representations on the level of nodes and vertices \textit{across all layers}. We demonstrate that the resulting architecture achieves state-of-the-art results on all tasks in the Atom3D benchmark, while adhering to the strict benchmark protocol, as well as more broadly on binding site identification and binding pocket classification. Furthermore, we use coarsened surfaces and optimize our approach for efficiency, making our tool competitive in training and inference time with existing techniques.Code can be found online: https://github.com/Vincentx15/atomsurf

Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Chengyi Cai, Zesheng Ye, Lei Feng, Jianzhong Qi, Feng Liu

*Visual reprogramming* (VR) reuses pre-trained vision models for downstream image classification tasks by adding trainable noise patterns to inputs. When applied to vision-language models (e.g., CLIP), existing VR approaches follow the same pipeline used in vision models (e.g., ResNet, ViT), where ground-truth class labels are inserted into fixed text templates to guide the optimization of VR patterns. This label-based approach, however, overlooks the rich information and diverse attribute-guided textual representations that CLIP can exploit, which may lead to the misclassification of samples. In this paper, we propose ***Attr**ibute-based **V**isual **R**eprogramming* (AttrVR) for CLIP, utilizing ***des**criptive **attr**ibutes* (DesAttrs) and ***dist**inctive **attr**ibutes* (DistAttrs), which respectively represent common and unique feature descriptions for different classes. Besides, as images of the same class may reflect different attributes after VR, AttrVR iteratively refines patterns using the $k$-nearest DesAttrs and DistAttrs for each image sample, enabling more dynamic and sample-specific optimization. Theoretically, AttrVR is shown to reduce intra-class variance and increase inter-class separation. Empirically, it achieves superior performance in 12 downstream tasks for both ViT-based and ResNet-based CLIP. The success of AttrVR facilitates more effective integration of VR from unimodal vision models into vision-language models. Our code is available at https://github.com/tmlr-group/AttrVR.

Applications · Chemistry and Drug Discovery

Hansi Yang, Quanming Yao, James Kwok

Despite their wide application across various fields, current molecular property prediction models struggle with the challenge of activity cliff, which refers to the situation where molecules with similar chemical structures display remarkable different properties. This phenomenon hinders existing models' ability to learn distinctive representations for molecules with similar chemical structures, and results in inaccurate predictions on molecules with activity cliff. To address this limitation, we first present empirical evidence demonstrating the ineffectiveness of standard training pipelines on molecules with activity cliff. We propose a novel approach that reformulates molecular property prediction as a node classification problem, introducing two innovative tasks at both the node and edge levels to improve learning outcomes for these challenging molecules with activity cliff. Our method is versatile, allowing seamless integration with a variety of base models, whether pre-trained or randomly initialized. Extensive evaluation across different molecular property prediction datasets validate the effectiveness of our approach.

Social Aspects · Accountability, Transparency and Interpretability

Muxi Chen, Chenchen Zhao, Qiang Xu

Despite the significant success of deep learning models in computer vision, they often exhibit systematic failures on specific data subsets, known as error slices. Identifying and mitigating these error slices is crucial to enhancing model robustness and reliability in real-world scenarios. In this paper, we introduce HiBug2, an automated framework for error slice discovery and model repair. HiBug2 first generates task-specific visual attributes to highlight instances prone to errors through an interpretable and structured process. It then employs an efficient slice enumeration algorithm to systematically identify error slices, overcoming the combinatorial challenges that arise during slice exploration. Additionally, HiBug2 extends its capabilities by predicting error slices beyond the validation set, addressing a key limitation of prior approaches. Extensive experiments across multiple domains — including image classification, pose estimation, and object detection — show that HiBug2 not only improves the coherence and precision of identified error slices but also significantly enhances the model repair capabilities.

Deep Learning · Large Language Models

Hsun-Yu Kuo, Yin-Hsiang Liao, Yu-Chieh Chao, Wei-Yun Ma, Pu-Jen Cheng

Synthetic data augmentation via Large Language Models (LLMs) allows researchers to leverage additional training data, thus enhancing the performance of downstream tasks, especially when real-world data is scarce. However, the generated data can deviate from the real-world data, and this misalignment can bring about deficient results while applying the trained model to applications. Therefore, we proposed efficient weighted-loss approaches to align synthetic data with real-world distribution by emphasizing high-quality and diversified data generated by LLMs using merely a tiny amount of real-world data. We empirically assessed the effectiveness of our methods on multiple text classification tasks, and the results showed that leveraging our approaches on a BERT-level model robustly outperformed standard cross-entropy and other data weighting approaches, providing potential solutions to effectively leveraging synthetic data from any suitable data generator.

Social Aspects · Trustworthy Machine Learning

Quentin Bouniot, Pavlo Mozharovskyi, Florence d'Alché-Buc

Among all data augmentation techniques proposed so far, linear interpolation of training samples, also called Mixup, has found to be effective for a large panel of applications. Along with improved predictive performance, Mixup is also a good technique for improving calibration. However, mixing data carelessly can lead to manifold mismatch, i.e., synthetic data lying outside original class manifolds, which can deteriorate calibration. In this work, we show that the likelihood of assigning a wrong label with mixup increases with the distance between data to mix. To this end, we propose to dynamically change the underlying distributions of interpolation coefficients depending on the similarity between samples to mix, and define a flexible framework to do so without losing in diversity. We provide extensive experiments for classification and regression tasks, showing that our proposed method improves predictive performance and calibration of models, while being much more efficient.

Applications · Language, Speech and Dialog

Sayantan Dasgupta, Trevor Cohn

Hidden State Matching is shown to improve knowledge distillation of language models by encouraging similarity between a student and its teacher's hidden states since DistilBERT. This typically uses a cosine loss, which restricts the dimensionality of the student to the teacher's, severely limiting the compression ratio. We present an alternative technique using Centered Kernel Alignment (CKA) to match hidden states of different dimensionality, allowing for smaller students and higher compression ratios. We show the efficacy of our method using encoder--decoder (BART, mBART \& T5) and encoder-only (BERT) architectures across a range of tasks from classification to summarization and translation. Our technique is competitive with the current state-of-the-art distillation methods at comparable compression rates and does not require already pretrained student models. It can scale to students smaller than the current methods, is no slower in training and inference, and is considerably more flexible. The code is available on github.

Optimization · Non-Convex

Karthik Prakhya, Tolga Birdal, Alp Yurtsever

Solving non-convex, NP-hard optimization problems is crucial for training machine learning models, including neural networks. However, non-convexity often leads to black-box machine learning models with unclear inner workings. While convex formulations have been used for verifying neural network robustness, their application to training neural networks remains less explored. In response to this challenge, we reformulate the problem of training infinite-width two-layer ReLU networks as a convex completely positive program in a finite-dimensional (lifted) space. Despite the convexity, solving this problem remains NP-hard due to the complete positivity constraint. To overcome this challenge, we introduce a semidefinite relaxation that can be solved in polynomial time. We then experimentally evaluate the tightness of this relaxation, demonstrating its competitive performance in test accuracy across a range of classification tasks.

Deep Learning · Large Language Models

Siyan Zhao, Mingyi Hong, Yang Liu, Devamanyu Hazarika, Kaixiang Lin

Large Language Models (LLMs) are increasingly deployed as chatbots, yet their ability to personalize responses to user preferences remains limited. We introduce PrefEval, a benchmark for evaluating LLMs' ability to infer, memorize and adhere to user preferences in long-context conversational setting.PrefEval comprises 3,000 manually curated user preference and query pairs spanning 20 topics. PrefEval contains user personalization or preference information in both explicit and implicit preference forms, and evaluates LLM performance using a generation and a classification task. With PrefEval, we have evaluated 10 open-sourced andproprietary LLMs in multi-session conversations with varying context lengths up to 100k tokens. We benchmark with various prompting, iterative feedback, and retrieval-augmented generation methods. Our benchmarking effort reveals that state-of-the-art LLMs face significant challenges in following users' preference during conversations. In particular, in zero-shot settings, preference following accuracy falls below 10\% at merely 10 turns (~3k tokens) across most evaluated models. Even with advanced prompting and retrieval methods, preference following still deteriorates in long-context conversations. Furthermore, we show that fine-tuning on PrefEval significantly improves performance. We believe PrefEval serves as a valuable resource for measuring, understanding, and enhancing LLMs' proactive preference following abilities, paving the way for personalized conversational agents.

Applications · Health

Zhongyi Shui, Jianpeng Zhang, Weiwei Cao, Sinuo Wang, Ruizhe Guo, Le Lu, Lin Yang, Xianghua Ye, Tingbo Liang, Qi Zhang 等

Artificial intelligence (AI) shows great potential in assisting radiologists to improve the efficiency and accuracy of medical image interpretation and diagnosis. However, a versatile AI model requires large-scale data and comprehensive annotations, which are often impractical in medical settings. Recent studies leverage radiology reports as a naturally high-quality supervision for medical images, using contrastive language-image pre-training (CLIP) to develop language-informed models for radiological image interpretation. Nonetheless, these approaches typically contrast entire images with reports, neglecting the local associations between imaging regions and report sentences, which may undermine model performance and interoperability. In this paper, we propose a fine-grained vision-language model (fVLM) for anatomy-level CT image interpretation. Specifically, we explicitly match anatomical regions of CT images with corresponding descriptions in radiology reports and perform contrastive pre-training for each anatomy individually. Fine-grained alignment, however, faces considerable false-negative challenges, mainly from the abundance of anatomy-level healthy samples and similarly diseased abnormalities, leading to ambiguous patient-level pairings. To tackle this issue, we propose identifying false negatives of both normal and abnormal samples and calibrating contrastive learning from patient-level to disease-aware pairing. We curated the largest CT dataset to date, comprising imaging and report data from 69,086 patients, and conducted a comprehensive evaluation of 54 major and important disease (including several most deadly cancers) diagnosis tasks across 15 main anatomies. Experimental results demonstrate the substantial potential of fVLM in versatile medical image interpretation. In the zero-shot classification task, we achieved an average AUC of 81.3% on 54 diagnosis tasks, surpassing CLIP and supervised methods by 12.9% and 8.0%, respectively. Additionally, on the publicly available CT-RATE and Rad-ChestCT benchmarks, our fVLM outperformed the current state-of-the-art methods with absolute AUC gains of 7.4% and 4.8%, respectively.

Theory · Learning Theory

Jizhou Huang, Brendan Juba

We study "selective" or "conditional" classification problems under an agnostic setting. Classification tasks commonly focus on modeling the relationship between features and categories that captures the vast majority of data. In contrast to common machine learning frameworks, conditional classification intends to model such relationships only on a subset of the data defined by some selection rule. Most work on conditional classification either solves the problem in a realizable setting or does not guarantee the error is bounded compared to an optimal solution. In this work, we consider selective/conditional classification by sparse linear classifiers for subsets defined by halfspaces, and give both positive as well as negative results for Gaussian feature distributions. On the positive side, we present the first PAC-learning algorithm for homogeneous halfspace selectors with error guarantee $\tilde{O}(\sqrt{\mathrm{opt}})$, where $\mathrm{opt}$ is the smallest conditional classification error over the given class of classifiers and homogeneous halfspaces. On the negative side, we find that, under cryptographic assumptions, approximating the conditional classification loss within a small additive error is computationally hard even under Gaussian distribution. We prove that approximating conditional classification is at least as hard as approximating agnostic classification in both additive and multiplicative form.

Deep Learning · Attention Mechanisms

Laziz Abdullaev, Tan Nguyen

Transformer-based deep learning models have achieved state-of-the-art performance across numerous language and vision tasks. While the self-attention mechanism, a core component of transformers, has proven capable of handling complex data patterns, it has been observed that the representational capacity of the attention matrix degrades significantly across transformer layers, thereby hurting its overall performance. In this work, we leverage the connection between self-attention computations and low-pass non-local means (NLM) smoothing filters and propose the Twicing Attention, a novel attention mechanism that uses *kernel twicing procedure* in nonparametric regression to alleviate the low-pass behavior of associated NLM smoothing with compelling theoretical guarantees. This approach enables the extraction and reuse of meaningful information retained in the residuals following the imperfect smoothing operation at each layer. Our proposed method offers two key advantages over standard self-attention: 1) a provably slower decay of representational capacity and 2) improved accuracy across various data modalities and tasks. We empirically demonstrate the performance gains of our model over baseline transformers on multiple tasks and benchmarks, including image classification and language modeling, on both clean and corrupted data.

Deep Learning · Graph Neural Networks

Feng Ji, Yanan Zhao, KAI ZHAO, Hanyang Meng, Jielong Yang, Wee Peng Tay

Many works on graph neural networks (GNNs) focus on graph topologies and analyze graph-related operations to enhance performance on tasks such as node classification. In this paper, we propose to understand GNNs based on a feature-centric approach. Our main idea is to treat the features of nodes from each label class as a whole, from which we can identify the centroid. The convex hull of these centroids forms a simplex called the feature centroid simplex, where a simplex is a high-dimensional generalization of a triangle. We borrow ideas from coarse geometry to analyze the geometric properties of the feature centroid simplex by comparing them with basic geometric models, such as regular simplexes and degenerate simplexes. Such a simplex provides a simple platform to understand graph-based feature aggregation, including phenomena such as heterophily, oversmoothing, and feature re-shuffling. Based on the theory, we also identify simple and useful tricks for the node classification task.