Daily Papers

Learning with auxiliary tasks can improve the ability of a primary task to generalise. However, this comes at the cost of manually labelling auxiliary data. We propose a new method which automatically learns appropriate labels for an auxiliary task, such that any supervised learning task can be improved without requiring access to any further data. The approach is to train two neural networks: a label-generation network to predict the auxiliary labels, and a multi-task network to train the primary task alongside the auxiliary task. The loss for the label-generation network incorporates the loss of the multi-task network, and so this interaction between the two networks can be seen as a form of meta learning with a double gradient. We show that our proposed method, Meta AuXiliary Learning (MAXL), outperforms single-task learning on 7 image datasets, without requiring any additional data. We also show that MAXL outperforms several other baselines for generating auxiliary labels, and is even competitive when compared with human-defined auxiliary labels. The self-supervised nature of our method leads to a promising new direction towards automated generalisation. Source code can be found at https://github.com/lorenmt/maxl.

Mixup is a well-known data-dependent augmentation technique for DNNs, consisting of two sub-tasks: mixup generation and classification. However, the recent dominant online training method confines mixup to supervised learning (SL), and the objective of the generation sub-task is limited to selected sample pairs instead of the whole data manifold, which might cause trivial solutions. To overcome such limitations, we comprehensively study the objective of mixup generation and propose Scenario-Agnostic Mixup (SAMix) for both SL and Self-supervised Learning (SSL) scenarios. Specifically, we hypothesize and verify the objective function of mixup generation as optimizing local smoothness between two mixed classes subject to global discrimination from other classes. Accordingly, we propose eta-balanced mixup loss for complementary learning of the two sub-objectives. Meanwhile, a label-free generation sub-network is designed, which effectively provides non-trivial mixup samples and improves transferable abilities. Moreover, to reduce the computational cost of online training, we further introduce a pre-trained version, SAMix^P, achieving more favorable efficiency and generalizability. Extensive experiments on nine SL and SSL benchmarks demonstrate the consistent superiority and versatility of SAMix compared with existing methods.

Generative Adversarial Networks (GANs) are one of the well-known models to generate synthetic data including images, especially for research communities that cannot use original sensitive datasets because they are not publicly accessible. One of the main challenges in this area is to preserve the privacy of individuals who participate in the training of the GAN models. To address this challenge, we introduce a Differentially Private Conditional GAN (DP-CGAN) training framework based on a new clipping and perturbation strategy, which improves the performance of the model while preserving privacy of the training dataset. DP-CGAN generates both synthetic data and corresponding labels and leverages the recently introduced Renyi differential privacy accountant to track the spent privacy budget. The experimental results show that DP-CGAN can generate visually and empirically promising results on the MNIST dataset with a single-digit epsilon parameter in differential privacy.

Document image rectification aims to eliminate geometric deformation in photographed documents to facilitate text recognition. However, existing methods often neglect the significance of foreground elements, which provide essential geometric references and layout information for document image correction. In this paper, we introduce Foreground-Centric Network (ForCenNet) to eliminate geometric distortions in document images. Specifically, we initially propose a foreground-centric label generation method, which extracts detailed foreground elements from an undistorted image. Then we introduce a foreground-centric mask mechanism to enhance the distinction between readable and background regions. Furthermore, we design a curvature consistency loss to leverage the detailed foreground labels to help the model understand the distorted geometric distribution. Extensive experiments demonstrate that ForCenNet achieves new state-of-the-art on four real-world benchmarks, such as DocUNet, DIR300, WarpDoc, and DocReal. Quantitative analysis shows that the proposed method effectively undistorts layout elements, such as text lines and table borders. The resources for further comparison are provided at https://github.com/caipeng328/ForCenNet.

Generative modeling, representation learning, and classification are three core problems in machine learning (ML), yet their state-of-the-art (SoTA) solutions remain largely disjoint. In this paper, we ask: Can a unified principle address all three? Such unification could simplify ML pipelines and foster greater synergy across tasks. We introduce Latent Zoning Network (LZN) as a step toward this goal. At its core, LZN creates a shared Gaussian latent space that encodes information across all tasks. Each data type (e.g., images, text, labels) is equipped with an encoder that maps samples to disjoint latent zones, and a decoder that maps latents back to data. ML tasks are expressed as compositions of these encoders and decoders: for example, label-conditional image generation uses a label encoder and image decoder; image embedding uses an image encoder; classification uses an image encoder and label decoder. We demonstrate the promise of LZN in three increasingly complex scenarios: (1) LZN can enhance existing models (image generation): When combined with the SoTA Rectified Flow model, LZN improves FID on CIFAR10 from 2.76 to 2.59-without modifying the training objective. (2) LZN can solve tasks independently (representation learning): LZN can implement unsupervised representation learning without auxiliary loss functions, outperforming the seminal MoCo and SimCLR methods by 9.3% and 0.2%, respectively, on downstream linear classification on ImageNet. (3) LZN can solve multiple tasks simultaneously (joint generation and classification): With image and label encoders/decoders, LZN performs both tasks jointly by design, improving FID and achieving SoTA classification accuracy on CIFAR10. The code and trained models are available at https://github.com/microsoft/latent-zoning-networks. The project website is at https://zinanlin.me/blogs/latent_zoning_networks.html.

Conditional generative adversarial networks (cGANs) have shown superior results in class-conditional generation tasks. To simultaneously control multiple conditions, cGANs require multi-label training datasets, where multiple labels can be assigned to each data instance. Nevertheless, the tremendous annotation cost limits the accessibility of multi-label datasets in real-world scenarios. Therefore, in this study we explore the practical setting called the single positive setting, where each data instance is annotated by only one positive label with no explicit negative labels. To generate multi-label data in the single positive setting, we propose a novel sampling approach called single-to-multi-label (S2M) sampling, based on the Markov chain Monte Carlo method. As a widely applicable "add-on" method, our proposed S2M sampling method enables existing unconditional and conditional GANs to draw high-quality multi-label data with a minimal annotation cost. Extensive experiments on real image datasets verify the effectiveness and correctness of our method, even when compared to a model trained with fully annotated datasets.

Generative adversarial networks (GANs) have achieved remarkable progress in recent years, but the continuously growing scale of models makes them challenging to deploy widely in practical applications. In particular, for real-time generation tasks, different devices require generators of different sizes due to varying computing power. In this paper, we introduce slimmable GANs (SlimGANs), which can flexibly switch the width of the generator to accommodate various quality-efficiency trade-offs at runtime. Specifically, we leverage multiple discriminators that share partial parameters to train the slimmable generator. To facilitate the consistency between generators of different widths, we present a stepwise inplace distillation technique that encourages narrow generators to learn from wide ones. As for class-conditional generation, we propose a sliceable conditional batch normalization that incorporates the label information into different widths. Our methods are validated, both quantitatively and qualitatively, by extensive experiments and a detailed ablation study.

Seed area generation is usually the starting point of weakly supervised semantic segmentation (WSSS). Computing the Class Activation Map (CAM) from a multi-label classification network is the de facto paradigm for seed area generation, but CAMs generated from Convolutional Neural Networks (CNNs) and Transformers are prone to be under- and over-activated, respectively, which makes the strategies to refine CAMs for CNNs usually inappropriate for Transformers, and vice versa. In this paper, we propose a Unified optimization paradigm for Seed Area GEneration (USAGE) for both types of networks, in which the objective function to be optimized consists of two terms: One is a generation loss, which controls the shape of seed areas by a temperature parameter following a deterministic principle for different types of networks; The other is a regularization loss, which ensures the consistency between the seed areas that are generated by self-adaptive network adjustment from different views, to overturn false activation in seed areas. Experimental results show that USAGE consistently improves seed area generation for both CNNs and Transformers by large margins, e.g., outperforming state-of-the-art methods by a mIoU of 4.1% on PASCAL VOC. Moreover, based on the USAGE-generated seed areas on Transformers, we achieve state-of-the-art WSSS results on both PASCAL VOC and MS COCO.

Over the past years, Printed Mathematical Expression Recognition (PMER) has progressed rapidly. However, due to the insufficient context information captured by Convolutional Neural Networks, some mathematical symbols might be incorrectly recognized or missed. To tackle this problem, in this paper, a Dual Branch transformer-based Network (DBN) is proposed to learn both local and global context information for accurate PMER. In our DBN, local and global features are extracted simultaneously, and a Context Coupling Module (CCM) is developed to complement the features between the global and local contexts. CCM adopts an interactive manner so that the coupled context clues are highly correlated to each expression symbol. Additionally, we design a Dynamic Soft Target (DST) strategy to utilize the similarities among symbol categories for reasonable label generation. Our experimental results have demonstrated that DBN can accurately recognize mathematical expressions and has achieved state-of-the-art performance.

Deep generative models are becoming a cornerstone of modern machine learning. Recent work on conditional generative adversarial networks has shown that learning complex, high-dimensional distributions over natural images is within reach. While the latest models are able to generate high-fidelity, diverse natural images at high resolution, they rely on a vast quantity of labeled data. In this work we demonstrate how one can benefit from recent work on self- and semi-supervised learning to outperform the state of the art on both unsupervised ImageNet synthesis, as well as in the conditional setting. In particular, the proposed approach is able to match the sample quality (as measured by FID) of the current state-of-the-art conditional model BigGAN on ImageNet using only 10% of the labels and outperform it using 20% of the labels.

Synthesizing human's movements such as dancing is a flourishing research field which has several applications in computer graphics. Recent studies have demonstrated the advantages of deep neural networks (DNNs) for achieving remarkable performance in motion and music tasks with little effort for feature pre-processing. However, applying DNNs for generating dance to a piece of music is nevertheless challenging, because of 1) DNNs need to generate large sequences while mapping the music input, 2) the DNN needs to constraint the motion beat to the music, and 3) DNNs require a considerable amount of hand-crafted data. In this study, we propose a weakly supervised deep recurrent method for real-time basic dance generation with audio power spectrum as input. The proposed model employs convolutional layers and a multilayered Long Short-Term memory (LSTM) to process the audio input. Then, another deep LSTM layer decodes the target dance sequence. Notably, this end-to-end approach has 1) an auto-conditioned decode configuration that reduces accumulation of feedback error of large dance sequence, 2) uses a contrastive cost function to regulate the mapping between the music and motion beat, and 3) trains with weak labels generated from the motion beat, reducing the amount of hand-crafted data. We evaluate the proposed network based on i) the similarities between generated and the baseline dancer motion with a cross entropy measure for large dance sequences, and ii) accurate timing between the music and motion beat with an F-measure. Experimental results revealed that, after training using a small dataset, the model generates basic dance steps with low cross entropy and maintains an F-measure score similar to that of a baseline dancer.

This work explores conditional image generation with a new image density model based on the PixelCNN architecture. The model can be conditioned on any vector, including descriptive labels or tags, or latent embeddings created by other networks. When conditioned on class labels from the ImageNet database, the model is able to generate diverse, realistic scenes representing distinct animals, objects, landscapes and structures. When conditioned on an embedding produced by a convolutional network given a single image of an unseen face, it generates a variety of new portraits of the same person with different facial expressions, poses and lighting conditions. We also show that conditional PixelCNN can serve as a powerful decoder in an image autoencoder. Additionally, the gated convolutional layers in the proposed model improve the log-likelihood of PixelCNN to match the state-of-the-art performance of PixelRNN on ImageNet, with greatly reduced computational cost.

Generating high-resolution, photo-realistic images has been a long-standing goal in machine learning. Recently, Nguyen et al. (2016) showed one interesting way to synthesize novel images by performing gradient ascent in the latent space of a generator network to maximize the activations of one or multiple neurons in a separate classifier network. In this paper we extend this method by introducing an additional prior on the latent code, improving both sample quality and sample diversity, leading to a state-of-the-art generative model that produces high quality images at higher resolutions (227x227) than previous generative models, and does so for all 1000 ImageNet categories. In addition, we provide a unified probabilistic interpretation of related activation maximization methods and call the general class of models "Plug and Play Generative Networks". PPGNs are composed of 1) a generator network G that is capable of drawing a wide range of image types and 2) a replaceable "condition" network C that tells the generator what to draw. We demonstrate the generation of images conditioned on a class (when C is an ImageNet or MIT Places classification network) and also conditioned on a caption (when C is an image captioning network). Our method also improves the state of the art of Multifaceted Feature Visualization, which generates the set of synthetic inputs that activate a neuron in order to better understand how deep neural networks operate. Finally, we show that our model performs reasonably well at the task of image inpainting. While image models are used in this paper, the approach is modality-agnostic and can be applied to many types of data.

We investigate the problem of producing structured graph representations of visual scenes. Our work analyzes the role of motifs: regularly appearing substructures in scene graphs. We present new quantitative insights on such repeated structures in the Visual Genome dataset. Our analysis shows that object labels are highly predictive of relation labels but not vice-versa. We also find that there are recurring patterns even in larger subgraphs: more than 50% of graphs contain motifs involving at least two relations. Our analysis motivates a new baseline: given object detections, predict the most frequent relation between object pairs with the given labels, as seen in the training set. This baseline improves on the previous state-of-the-art by an average of 3.6% relative improvement across evaluation settings. We then introduce Stacked Motif Networks, a new architecture designed to capture higher order motifs in scene graphs that further improves over our strong baseline by an average 7.1% relative gain. Our code is available at github.com/rowanz/neural-motifs.

Generative Adversarial Nets [8] were recently introduced as a novel way to train generative models. In this work we introduce the conditional version of generative adversarial nets, which can be constructed by simply feeding the data, y, we wish to condition on to both the generator and discriminator. We show that this model can generate MNIST digits conditioned on class labels. We also illustrate how this model could be used to learn a multi-modal model, and provide preliminary examples of an application to image tagging in which we demonstrate how this approach can generate descriptive tags which are not part of training labels.

Graph neural networks (GNNs) have been demonstrated to be powerful in modeling graph-structured data. However, training GNNs usually requires abundant task-specific labeled data, which is often arduously expensive to obtain. One effective way to reduce the labeling effort is to pre-train an expressive GNN model on unlabeled data with self-supervision and then transfer the learned model to downstream tasks with only a few labels. In this paper, we present the GPT-GNN framework to initialize GNNs by generative pre-training. GPT-GNN introduces a self-supervised attributed graph generation task to pre-train a GNN so that it can capture the structural and semantic properties of the graph. We factorize the likelihood of the graph generation into two components: 1) Attribute Generation and 2) Edge Generation. By modeling both components, GPT-GNN captures the inherent dependency between node attributes and graph structure during the generative process. Comprehensive experiments on the billion-scale Open Academic Graph and Amazon recommendation data demonstrate that GPT-GNN significantly outperforms state-of-the-art GNN models without pre-training by up to 9.1% across various downstream tasks.

Graph generation with Machine Learning is an open problem with applications in various research fields. In this work, we propose to cast the generative process of a graph into a sequential one, relying on a node ordering procedure. We use this sequential process to design a novel generative model composed of two recurrent neural networks that learn to predict the edges of graphs: the first network generates one endpoint of each edge, while the second network generates the other endpoint conditioned on the state of the first. We test our approach extensively on five different datasets, comparing with two well-known baselines coming from graph literature, and two recurrent approaches, one of which holds state of the art performances. Evaluation is conducted considering quantitative and qualitative characteristics of the generated samples. Results show that our approach is able to yield novel, and unique graphs originating from very different distributions, while retaining structural properties very similar to those in the training sample. Under the proposed evaluation framework, our approach is able to reach performances comparable to the current state of the art on the graph generation task.

In recent years, there have been remarkable advancements in node classification achieved by Graph Neural Networks (GNNs). However, they necessitate abundant high-quality labels to ensure promising performance. In contrast, Large Language Models (LLMs) exhibit impressive zero-shot proficiency on text-attributed graphs. Yet, they face challenges in efficiently processing structural data and suffer from high inference costs. In light of these observations, this work introduces a label-free node classification on graphs with LLMs pipeline, LLM-GNN. It amalgamates the strengths of both GNNs and LLMs while mitigating their limitations. Specifically, LLMs are leveraged to annotate a small portion of nodes and then GNNs are trained on LLMs' annotations to make predictions for the remaining large portion of nodes. The implementation of LLM-GNN faces a unique challenge: how can we actively select nodes for LLMs to annotate and consequently enhance the GNN training? How can we leverage LLMs to obtain annotations of high quality, representativeness, and diversity, thereby enhancing GNN performance with less cost? To tackle this challenge, we develop an annotation quality heuristic and leverage the confidence scores derived from LLMs to advanced node selection. Comprehensive experimental results validate the effectiveness of LLM-GNN. In particular, LLM-GNN can achieve an accuracy of 74.9% on a vast-scale dataset \products with a cost less than 1 dollar.

Recent studies often exploit Graph Convolutional Network (GCN) to model label dependencies to improve recognition accuracy for multi-label image recognition. However, constructing a graph by counting the label co-occurrence possibilities of the training data may degrade model generalizability, especially when there exist occasional co-occurrence objects in test images. Our goal is to eliminate such bias and enhance the robustness of the learnt features. To this end, we propose an Attention-Driven Dynamic Graph Convolutional Network (ADD-GCN) to dynamically generate a specific graph for each image. ADD-GCN adopts a Dynamic Graph Convolutional Network (D-GCN) to model the relation of content-aware category representations that are generated by a Semantic Attention Module (SAM). Extensive experiments on public multi-label benchmarks demonstrate the effectiveness of our method, which achieves mAPs of 85.2%, 96.0%, and 95.5% on MS-COCO, VOC2007, and VOC2012, respectively, and outperforms current state-of-the-art methods with a clear margin. All codes can be found at https://github.com/Yejin0111/ADD-GCN.

Node features and structural information of a graph are both crucial for semi-supervised node classification problems. A variety of graph neural network (GNN) based approaches have been proposed to tackle these problems, which typically determine output labels through feature aggregation. This can be problematic, as it implies conditional independence of output nodes given hidden representations, despite their direct connections in the graph. To learn the direct influence among output nodes in a graph, we propose the Explicit Pairwise Factorized Graph Neural Network (EPFGNN), which models the whole graph as a partially observed Markov Random Field. It contains explicit pairwise factors to model output-output relations and uses a GNN backbone to model input-output relations. To balance model complexity and expressivity, the pairwise factors have a shared component and a separate scaling coefficient for each edge. We apply the EM algorithm to train our model, and utilize a star-shaped piecewise likelihood for the tractable surrogate objective. We conduct experiments on various datasets, which shows that our model can effectively improve the performance for semi-supervised node classification on graphs.

Graph generation is a critical task in numerous domains, including molecular design and social network analysis, due to its ability to model complex relationships and structured data. While most modern graph generative models utilize adjacency matrix representations, this work revisits an alternative approach that represents graphs as sequences of node set and edge set. We advocate for this approach due to its efficient encoding of graphs and propose a novel representation. Based on this representation, we introduce the Graph Generative Pre-trained Transformer (G2PT), an auto-regressive model that learns graph structures via next-token prediction. To further exploit G2PT's capabilities as a general-purpose foundation model, we explore fine-tuning strategies for two downstream applications: goal-oriented generation and graph property prediction. We conduct extensive experiments across multiple datasets. Results indicate that G2PT achieves superior generative performance on both generic graph and molecule datasets. Furthermore, G2PT exhibits strong adaptability and versatility in downstream tasks from molecular design to property prediction.

Pretrained language models (PLMs) for data-to-text (D2T) generation can use human-readable data labels such as column headings, keys, or relation names to generalize to out-of-domain examples. However, the models are well-known in producing semantically inaccurate outputs if these labels are ambiguous or incomplete, which is often the case in D2T datasets. In this paper, we expose this issue on the task of descibing a relation between two entities. For our experiments, we collect a novel dataset for verbalizing a diverse set of 1,522 unique relations from three large-scale knowledge graphs (Wikidata, DBPedia, YAGO). We find that although PLMs for D2T generation expectedly fail on unclear cases, models trained with a large variety of relation labels are surprisingly robust in verbalizing novel, unseen relations. We argue that using data with a diverse set of clear and meaningful labels is key to training D2T generation systems capable of generalizing to novel domains.

Text-to-image (T2I) generation aims at producing realistic images corresponding to text descriptions. Generative Adversarial Network (GAN) has proven to be successful in this task. Typical T2I GANs are 2 phase methods that first pretrain an inter-modal representation from aligned image-text pairs and then use GAN to train image generator on that basis. However, such representation ignores the inner-modal semantic correspondence, e.g. the images with same label. The semantic label in priory describes the inherent distribution pattern with underlying cross-image relationships, which is supplement to the text description for understanding the full characteristics of image. In this paper, we propose a framework leveraging both inter- and inner-modal correspondence by label guided supervised contrastive learning. We extend the T2I GANs to two parameter-sharing contrast branches in both pretraining and generation phases. This integration effectively clusters the semantically similar image-text pair representations, thereby fostering the generation of higher-quality images. We demonstrate our framework on four novel T2I GANs by both single-object dataset CUB and multi-object dataset COCO, achieving significant improvements in the Inception Score (IS) and Frechet Inception Distance (FID) metrics of imagegeneration evaluation. Notably, on more complex multi-object COCO, our framework improves FID by 30.1%, 27.3%, 16.2% and 17.1% for AttnGAN, DM-GAN, SSA-GAN and GALIP, respectively. We also validate our superiority by comparing with other label guided T2I GANs. The results affirm the effectiveness and competitiveness of our approach in advancing the state-of-the-art GAN for T2I generation

Semantic image synthesis, i.e., generating images from user-provided semantic label maps, is an important conditional image generation task as it allows to control both the content as well as the spatial layout of generated images. Although diffusion models have pushed the state of the art in generative image modeling, the iterative nature of their inference process makes them computationally demanding. Other approaches such as GANs are more efficient as they only need a single feed-forward pass for generation, but the image quality tends to suffer on large and diverse datasets. In this work, we propose a new class of GAN discriminators for semantic image synthesis that generates highly realistic images by exploiting feature backbone networks pre-trained for tasks such as image classification. We also introduce a new generator architecture with better context modeling and using cross-attention to inject noise into latent variables, leading to more diverse generated images. Our model, which we dub DP-SIMS, achieves state-of-the-art results in terms of image quality and consistency with the input label maps on ADE-20K, COCO-Stuff, and Cityscapes, surpassing recent diffusion models while requiring two orders of magnitude less compute for inference.

In node classification using graph neural networks (GNNs), a typical model generates logits for different class labels at each node. A softmax layer often outputs a label prediction based on the largest logit. We demonstrate that it is possible to infer hidden graph structural information from the dataset using these logits. We introduce the key notion of label non-uniformity, which is derived from the Wasserstein distance between the softmax distribution of the logits and the uniform distribution. We demonstrate that nodes with small label non-uniformity are harder to classify correctly. We theoretically analyze how the label non-uniformity varies across the graph, which provides insights into boosting the model performance: increasing training samples with high non-uniformity or dropping edges to reduce the maximal cut size of the node set of small non-uniformity. These mechanisms can be easily added to a base GNN model. Experimental results demonstrate that our approach improves the performance of many benchmark base models.

In Multi-Label Text Classification (MLTC), one sample can belong to more than one class. It is observed that most MLTC tasks, there are dependencies or correlations among labels. Existing methods tend to ignore the relationship among labels. In this paper, a graph attention network-based model is proposed to capture the attentive dependency structure among the labels. The graph attention network uses a feature matrix and a correlation matrix to capture and explore the crucial dependencies between the labels and generate classifiers for the task. The generated classifiers are applied to sentence feature vectors obtained from the text feature extraction network (BiLSTM) to enable end-to-end training. Attention allows the system to assign different weights to neighbor nodes per label, thus allowing it to learn the dependencies among labels implicitly. The results of the proposed model are validated on five real-world MLTC datasets. The proposed model achieves similar or better performance compared to the previous state-of-the-art models.

Weak supervision (WS) frameworks are a popular way to bypass hand-labeling large datasets for training data-hungry models. These approaches synthesize multiple noisy but cheaply-acquired estimates of labels into a set of high-quality pseudolabels for downstream training. However, the synthesis technique is specific to a particular kind of label, such as binary labels or sequences, and each new label type requires manually designing a new synthesis algorithm. Instead, we propose a universal technique that enables weak supervision over any label type while still offering desirable properties, including practical flexibility, computational efficiency, and theoretical guarantees. We apply this technique to important problems previously not tackled by WS frameworks including learning to rank, regression, and learning in hyperbolic space. Theoretically, our synthesis approach produces a consistent estimators for learning some challenging but important generalizations of the exponential family model. Experimentally, we validate our framework and show improvement over baselines in diverse settings including real-world learning-to-rank and regression problems along with learning on hyperbolic manifolds.

Recent work leverages the expressive power of generative adversarial networks (GANs) to generate labeled synthetic datasets. These dataset generation methods often require new annotations of synthetic images, which forces practitioners to seek out annotators, curate a set of synthetic images, and ensure the quality of generated labels. We introduce the HandsOff framework, a technique capable of producing an unlimited number of synthetic images and corresponding labels after being trained on less than 50 pre-existing labeled images. Our framework avoids the practical drawbacks of prior work by unifying the field of GAN inversion with dataset generation. We generate datasets with rich pixel-wise labels in multiple challenging domains such as faces, cars, full-body human poses, and urban driving scenes. Our method achieves state-of-the-art performance in semantic segmentation, keypoint detection, and depth estimation compared to prior dataset generation approaches and transfer learning baselines. We additionally showcase its ability to address broad challenges in model development which stem from fixed, hand-annotated datasets, such as the long-tail problem in semantic segmentation. Project page: austinxu87.github.io/handsoff.

We present Meta Pseudo Labels, a semi-supervised learning method that achieves a new state-of-the-art top-1 accuracy of 90.2% on ImageNet, which is 1.6% better than the existing state-of-the-art. Like Pseudo Labels, Meta Pseudo Labels has a teacher network to generate pseudo labels on unlabeled data to teach a student network. However, unlike Pseudo Labels where the teacher is fixed, the teacher in Meta Pseudo Labels is constantly adapted by the feedback of the student's performance on the labeled dataset. As a result, the teacher generates better pseudo labels to teach the student. Our code will be available at https://github.com/google-research/google-research/tree/master/meta_pseudo_labels.

Idempotent generative networks (IGNs) are a new line of generative models based on idempotent mapping to a target manifold. IGNs support both single-and multi-step generation, allowing for a flexible trade-off between computational cost and sample quality. But similar to Generative Adversarial Networks (GANs), conventional IGNs require adversarial training and are prone to training instabilities and mode collapse. Diffusion and score-based models are popular approaches to generative modeling that iteratively transport samples from one distribution, usually a Gaussian, to a target data distribution. These models have gained popularity due to their stable training dynamics and high-fidelity generation quality. However, this stability and quality come at the cost of high computational cost, as the data must be transported incrementally along the entire trajectory. New sampling methods, model distillation, and consistency models have been developed to reduce the sampling cost and even perform one-shot sampling from diffusion models. In this work, we unite diffusion and IGNs by distilling idempotent models from diffusion model scores, called SIGN. Our proposed method is highly stable and does not require adversarial losses. We provide a theoretical analysis of our proposed score-based training methods and empirically show that IGNs can be effectively distilled from a pre-trained diffusion model, enabling faster inference than iterative score-based models. SIGNs can perform multi-step sampling, allowing users to trade off quality for efficiency. These models operate directly on the source domain; they can project corrupted or alternate distributions back onto the target manifold, enabling zero-shot editing of inputs. We validate our models on multiple image datasets, achieving state-of-the-art results for idempotent models on the CIFAR and CelebA datasets.

The generalization and learning speed of a multi-class neural network can often be significantly improved by using soft targets that are a weighted average of the hard targets and the uniform distribution over labels. Smoothing the labels in this way prevents the network from becoming over-confident and label smoothing has been used in many state-of-the-art models, including image classification, language translation and speech recognition. Despite its widespread use, label smoothing is still poorly understood. Here we show empirically that in addition to improving generalization, label smoothing improves model calibration which can significantly improve beam-search. However, we also observe that if a teacher network is trained with label smoothing, knowledge distillation into a student network is much less effective. To explain these observations, we visualize how label smoothing changes the representations learned by the penultimate layer of the network. We show that label smoothing encourages the representations of training examples from the same class to group in tight clusters. This results in loss of information in the logits about resemblances between instances of different classes, which is necessary for distillation, but does not hurt generalization or calibration of the model's predictions.

This paper investigates the intriguing question of whether we can create learning algorithms that automatically generate training data, learning environments, and curricula in order to help AI agents rapidly learn. We show that such algorithms are possible via Generative Teaching Networks (GTNs), a general approach that is, in theory, applicable to supervised, unsupervised, and reinforcement learning, although our experiments only focus on the supervised case. GTNs are deep neural networks that generate data and/or training environments that a learner (e.g. a freshly initialized neural network) trains on for a few SGD steps before being tested on a target task. We then differentiate through the entire learning process via meta-gradients to update the GTN parameters to improve performance on the target task. GTNs have the beneficial property that they can theoretically generate any type of data or training environment, making their potential impact large. This paper introduces GTNs, discusses their potential, and showcases that they can substantially accelerate learning. We also demonstrate a practical and exciting application of GTNs: accelerating the evaluation of candidate architectures for neural architecture search (NAS), which is rate-limited by such evaluations, enabling massive speed-ups in NAS. GTN-NAS improves the NAS state of the art, finding higher performing architectures when controlling for the search proposal mechanism. GTN-NAS also is competitive with the overall state of the art approaches, which achieve top performance while using orders of magnitude less computation than typical NAS methods. Speculating forward, GTNs may represent a first step toward the ambitious goal of algorithms that generate their own training data and, in doing so, open a variety of interesting new research questions and directions.

Recently, there has been a surge of interest in employing neural networks for graph generation, a fundamental statistical learning problem with critical applications like molecule design and community analysis. However, most approaches encounter significant limitations when generating large-scale graphs. This is due to their requirement to output the full adjacency matrices whose size grows quadratically with the number of nodes. In response to this challenge, we introduce a new, simple, and scalable graph representation named gap encoded edge list (GEEL) that has a small representation size that aligns with the number of edges. In addition, GEEL significantly reduces the vocabulary size by incorporating the gap encoding and bandwidth restriction schemes. GEEL can be autoregressively generated with the incorporation of node positional encoding, and we further extend GEEL to deal with attributed graphs by designing a new grammar. Our findings reveal that the adoption of this compact representation not only enhances scalability but also bolsters performance by simplifying the graph generation process. We conduct a comprehensive evaluation across ten non-attributed and two molecular graph generation tasks, demonstrating the effectiveness of GEEL.

Despite significant advancements in multi-label text classification, the ability of existing models to generalize to novel and seldom-encountered complex concepts, which are compositions of elementary ones, remains underexplored. This research addresses this gap. By creating unique data splits across three benchmarks, we assess the compositional generalization ability of existing multi-label text classification models. Our results show that these models often fail to generalize to compositional concepts encountered infrequently during training, leading to inferior performance on tests with these new combinations. To address this, we introduce a data augmentation method that leverages two innovative text generation models designed to enhance the classification models' capacity for compositional generalization. Our experiments show that this data augmentation approach significantly improves the compositional generalization capabilities of classification models on our benchmarks, with both generation models surpassing other text generation baselines.

Graph neural networks (GNNs) learn to represent nodes by aggregating information from their neighbors. As GNNs increase in depth, their receptive field grows exponentially, leading to high memory costs. Several existing methods address this by sampling a small subset of nodes, scaling GNNs to much larger graphs. These methods are primarily evaluated on homophilous graphs, where neighboring nodes often share the same label. However, most of these methods rely on static heuristics that may not generalize across different graphs or tasks. We argue that the sampling method should be adaptive, adjusting to the complex structural properties of each graph. To this end, we introduce GRAPES, an adaptive sampling method that learns to identify the set of nodes crucial for training a GNN. GRAPES trains a second GNN to predict node sampling probabilities by optimizing the downstream task objective. We evaluate GRAPES on various node classification benchmarks, involving homophilous as well as heterophilous graphs. We demonstrate GRAPES' effectiveness in accuracy and scalability, particularly in multi-label heterophilous graphs. Unlike other sampling methods, GRAPES maintains high accuracy even with smaller sample sizes and, therefore, can scale to massive graphs. Our code is publicly available at https://github.com/dfdazac/grapes.

Graphic design is essential for visual communication with layouts being fundamental to composing attractive designs. Layout generation differs from pixel-level image synthesis and is unique in terms of the requirement of mutual relations among the desired components. We propose a method for design layout generation that can satisfy user-specified constraints. The proposed neural design network (NDN) consists of three modules. The first module predicts a graph with complete relations from a graph with user-specified relations. The second module generates a layout from the predicted graph. Finally, the third module fine-tunes the predicted layout. Quantitative and qualitative experiments demonstrate that the generated layouts are visually similar to real design layouts. We also construct real designs based on predicted layouts for a better understanding of the visual quality. Finally, we demonstrate a practical application on layout recommendation.

Large-scale datasets are essential to modern day deep learning. Advocates argue that understanding these methods requires dataset transparency (e.g. "dataset curation, motivation, composition, collection process, etc..."). However, almost no one has suggested the release of the detailed definitions and visual category examples provided to annotators - information critical to understanding the structure of the annotations present in each dataset. These labels are at the heart of public datasets, yet few datasets include the instructions that were used to generate them. We introduce a new task, Labeling Instruction Generation, to address missing publicly available labeling instructions. In Labeling Instruction Generation, we take a reasonably annotated dataset and: 1) generate a set of examples that are visually representative of each category in the dataset; 2) provide a text label that corresponds to each of the examples. We introduce a framework that requires no model training to solve this task and includes a newly created rapid retrieval system that leverages a large, pre-trained vision and language model. This framework acts as a proxy to human annotators that can help to both generate a final labeling instruction set and evaluate its quality. Our framework generates multiple diverse visual and text representations of dataset categories. The optimized instruction set outperforms our strongest baseline across 5 folds by 7.06 mAP for NuImages and 12.9 mAP for COCO.

Recent advances in deep learning have relied on large, labelled datasets to train high-capacity models. However, collecting large datasets in a time- and cost-efficient manner often results in label noise. We present a method for learning from noisy labels that leverages similarities between training examples in feature space, encouraging the prediction of each example to be similar to its nearest neighbours. Compared to training algorithms that use multiple models or distinct stages, our approach takes the form of a simple, additional regularization term. It can be interpreted as an inductive version of the classical, transductive label propagation algorithm. We thoroughly evaluate our method on datasets evaluating both synthetic (CIFAR-10, CIFAR-100) and realistic (mini-WebVision, WebVision, Clothing1M, mini-ImageNet-Red) noise, and achieve competitive or state-of-the-art accuracies across all of them.

Motivated by applications in chemistry and other sciences, we study the expressive power of message-passing neural networks for geometric graphs, whose node features correspond to 3-dimensional positions. Recent work has shown that such models can separate generic pairs of non-isomorphic geometric graphs, though they may fail to separate some rare and complicated instances. However, these results assume a fully connected graph, where each node possesses complete knowledge of all other nodes. In contrast, often, in application, every node only possesses knowledge of a small number of nearest neighbors. This paper shows that generic pairs of non-isomorphic geometric graphs can be separated by message-passing networks with rotation equivariant features as long as the underlying graph is connected. When only invariant intermediate features are allowed, generic separation is guaranteed for generically globally rigid graphs. We introduce a simple architecture, EGENNET, which achieves our theoretical guarantees and compares favorably with alternative architecture on synthetic and chemical benchmarks. Our code is available at https://github.com/yonatansverdlov/E-GenNet.

This work explores hypernetworks: an approach of using a one network, also known as a hypernetwork, to generate the weights for another network. Hypernetworks provide an abstraction that is similar to what is found in nature: the relationship between a genotype - the hypernetwork - and a phenotype - the main network. Though they are also reminiscent of HyperNEAT in evolution, our hypernetworks are trained end-to-end with backpropagation and thus are usually faster. The focus of this work is to make hypernetworks useful for deep convolutional networks and long recurrent networks, where hypernetworks can be viewed as relaxed form of weight-sharing across layers. Our main result is that hypernetworks can generate non-shared weights for LSTM and achieve near state-of-the-art results on a variety of sequence modelling tasks including character-level language modelling, handwriting generation and neural machine translation, challenging the weight-sharing paradigm for recurrent networks. Our results also show that hypernetworks applied to convolutional networks still achieve respectable results for image recognition tasks compared to state-of-the-art baseline models while requiring fewer learnable parameters.

In this paper, we present LiGNN, a deployed large-scale Graph Neural Networks (GNNs) Framework. We share our insight on developing and deployment of GNNs at large scale at LinkedIn. We present a set of algorithmic improvements to the quality of GNN representation learning including temporal graph architectures with long term losses, effective cold start solutions via graph densification, ID embeddings and multi-hop neighbor sampling. We explain how we built and sped up by 7x our large-scale training on LinkedIn graphs with adaptive sampling of neighbors, grouping and slicing of training data batches, specialized shared-memory queue and local gradient optimization. We summarize our deployment lessons and learnings gathered from A/B test experiments. The techniques presented in this work have contributed to an approximate relative improvements of 1% of Job application hearing back rate, 2% Ads CTR lift, 0.5% of Feed engaged daily active users, 0.2% session lift and 0.1% weekly active user lift from people recommendation. We believe that this work can provide practical solutions and insights for engineers who are interested in applying Graph neural networks at large scale.

Relational pooling is a framework for building more expressive and permutation-invariant graph neural networks. However, there is limited understanding of the exact enhancement in the expressivity of RP and its connection with the Weisfeiler Lehman hierarchy. Starting from RP, we propose to explicitly assign labels to nodes as additional features to improve expressive power of message passing neural networks. The method is then extended to higher dimensional WL, leading to a novel k,l-WL algorithm, a more general framework than k-WL. Theoretically, we analyze the expressivity of k,l-WL with respect to k and l and unifies it with a great number of subgraph GNNs. Complexity reduction methods are also systematically discussed to build powerful and practical k,l-GNN instances. We theoretically and experimentally prove that our method is universally compatible and capable of improving the expressivity of any base GNN model. Our k,l-GNNs achieve superior performance on many synthetic and real-world datasets, which verifies the effectiveness of our framework.

Large pretrained models can be used as annotators, helping replace or augment crowdworkers and enabling distilling generalist models into smaller specialist models. Unfortunately, this comes at a cost: employing top-of-the-line models often requires paying thousands of dollars for API calls, while the resulting datasets are static and challenging to audit. To address these challenges, we propose a simple alternative: rather than directly querying labels from pretrained models, we task models to generate programs that can produce labels. These programs can be stored and applied locally, re-used and extended, and cost orders of magnitude less. Our system, Alchemist, obtains comparable to or better performance than large language model-based annotation in a range of tasks for a fraction of the cost: on average, improvements amount to a 12.9% enhancement while the total labeling costs across all datasets are reduced by a factor of approximately 500x.

Existing knowledge distillation methods typically work by imparting the knowledge of output logits or intermediate feature maps from the teacher network to the student network, which is very successful in multi-class single-label learning. However, these methods can hardly be extended to the multi-label learning scenario, where each instance is associated with multiple semantic labels, because the prediction probabilities do not sum to one and feature maps of the whole example may ignore minor classes in such a scenario. In this paper, we propose a novel multi-label knowledge distillation method. On one hand, it exploits the informative semantic knowledge from the logits by dividing the multi-label learning problem into a set of binary classification problems; on the other hand, it enhances the distinctiveness of the learned feature representations by leveraging the structural information of label-wise embeddings. Experimental results on multiple benchmark datasets validate that the proposed method can avoid knowledge counteraction among labels, thus achieving superior performance against diverse comparing methods. Our code is available at: https://github.com/penghui-yang/L2D

The performance of neural networks scales with both their size and the amount of data they have been trained on. This is shown in both language and image generation. However, this requires scaling-friendly network architectures as well as large-scale datasets. Even though scaling-friendly architectures like transformers have emerged for 3D vision tasks, the GPT-moment of 3D vision remains distant due to the lack of training data. In this paper, we introduce ARKit LabelMaker, the first large-scale, real-world 3D dataset with dense semantic annotations. Specifically, we complement ARKitScenes dataset with dense semantic annotations that are automatically generated at scale. To this end, we extend LabelMaker, a recent automatic annotation pipeline, to serve the needs of large-scale pre-training. This involves extending the pipeline with cutting-edge segmentation models as well as making it robust to the challenges of large-scale processing. Further, we push forward the state-of-the-art performance on ScanNet and ScanNet200 dataset with prevalent 3D semantic segmentation models, demonstrating the efficacy of our generated dataset.

We propose pix2pix3D, a 3D-aware conditional generative model for controllable photorealistic image synthesis. Given a 2D label map, such as a segmentation or edge map, our model learns to synthesize a corresponding image from different viewpoints. To enable explicit 3D user control, we extend conditional generative models with neural radiance fields. Given widely-available monocular images and label map pairs, our model learns to assign a label to every 3D point in addition to color and density, which enables it to render the image and pixel-aligned label map simultaneously. Finally, we build an interactive system that allows users to edit the label map from any viewpoint and generate outputs accordingly.

Many recent advancements in Computer Vision are attributed to large datasets. Open-source software packages for Machine Learning and inexpensive commodity hardware have reduced the barrier of entry for exploring novel approaches at scale. It is possible to train models over millions of examples within a few days. Although large-scale datasets exist for image understanding, such as ImageNet, there are no comparable size video classification datasets. In this paper, we introduce YouTube-8M, the largest multi-label video classification dataset, composed of ~8 million videos (500K hours of video), annotated with a vocabulary of 4800 visual entities. To get the videos and their labels, we used a YouTube video annotation system, which labels videos with their main topics. While the labels are machine-generated, they have high-precision and are derived from a variety of human-based signals including metadata and query click signals. We filtered the video labels (Knowledge Graph entities) using both automated and manual curation strategies, including asking human raters if the labels are visually recognizable. Then, we decoded each video at one-frame-per-second, and used a Deep CNN pre-trained on ImageNet to extract the hidden representation immediately prior to the classification layer. Finally, we compressed the frame features and make both the features and video-level labels available for download. We trained various (modest) classification models on the dataset, evaluated them using popular evaluation metrics, and report them as baselines. Despite the size of the dataset, some of our models train to convergence in less than a day on a single machine using TensorFlow. We plan to release code for training a TensorFlow model and for computing metrics.

Example synthesis is one of the leading methods to tackle the problem of few-shot learning, where only a small number of samples per class are available. However, current synthesis approaches only address the scenario of a single category label per image. In this work, we propose a novel technique for synthesizing samples with multiple labels for the (yet unhandled) multi-label few-shot classification scenario. We propose to combine pairs of given examples in feature space, so that the resulting synthesized feature vectors will correspond to examples whose label sets are obtained through certain set operations on the label sets of the corresponding input pairs. Thus, our method is capable of producing a sample containing the intersection, union or set-difference of labels present in two input samples. As we show, these set operations generalize to labels unseen during training. This enables performing augmentation on examples of novel categories, thus, facilitating multi-label few-shot classifier learning. We conduct numerous experiments showing promising results for the label-set manipulation capabilities of the proposed approach, both directly (using the classification and retrieval metrics), and in the context of performing data augmentation for multi-label few-shot learning. We propose a benchmark for this new and challenging task and show that our method compares favorably to all the common baselines.

In this work, we introduce ChemBFN, a language model that handles chemistry tasks based on Bayesian flow networks working on discrete data. A new accuracy schedule is proposed to improve the sampling quality by significantly reducing the reconstruction loss. We show evidence that our method is appropriate for generating molecules with satisfied diversity even when a smaller number of sampling steps is used. A classifier-free guidance method is adapted for conditional generation. It is also worthwhile to point out that after generative training, our model can be fine-tuned on regression and classification tasks with the state-of-the-art performance, which opens the gate of building all-in-one models in a single module style. Our model has been open sourced at https://github.com/Augus1999/bayesian-flow-network-for-chemistry.

Graphs are essential data structures for modeling complex interactions in domains such as social networks, molecular structures, and biological systems. Graph-level tasks, which predict properties or classes for the entire graph, are critical for applications, such as molecular property prediction and subgraph counting. Graph Neural Networks (GNNs) have shown promise in these tasks, but their evaluations are often limited to narrow datasets, tasks, and inconsistent experimental setups, restricting their generalizability. To address these limitations, we propose a unified evaluation framework for graph-level GNNs. This framework provides a standardized setting to evaluate GNNs across diverse datasets, various graph tasks (e.g., graph classification and regression), and challenging scenarios, including noisy, imbalanced, and few-shot graphs. Additionally, we propose a novel GNN model with enhanced expressivity and generalization capabilities. Specifically, we enhance the expressivity of GNNs through a k-path rooted subgraph approach, enabling the model to effectively count subgraphs (e.g., paths and cycles). Moreover, we introduce a unified graph contrastive learning algorithm for graphs across diverse domains, which adaptively removes unimportant edges to augment graphs, thereby significantly improving generalization performance. Extensive experiments demonstrate that our model achieves superior performance against fourteen effective baselines across twenty-seven graph datasets, establishing it as a robust and generalizable model for graph-level tasks.

Self-supervised learning excels at learning representations from large amounts of data. At the same time, generative models offer the complementary property of learning information about the underlying data generation process. In this study, we aim at establishing a principled connection between these two paradigms and highlight the benefits of their complementarity. In particular, we perform an analysis of self-supervised learning objectives, elucidating the underlying probabilistic graphical models and presenting a standardized methodology for their derivation from first principles. The analysis suggests a natural means of integrating self-supervised learning with likelihood-based generative models. We instantiate this concept within the realm of cluster-based self-supervised learning and energy models, introducing a lower bound proven to reliably penalize the most important failure modes and unlocking full unification. Our theoretical findings are substantiated through experiments on synthetic and real-world data, including SVHN, CIFAR10, and CIFAR100, demonstrating that our objective function allows to jointly train a backbone network in a discriminative and generative fashion, consequently outperforming existing self-supervised learning strategies in terms of clustering, generation and out-of-distribution detection performance by a wide margin. We also demonstrate that the solution can be integrated into a neuro-symbolic framework to tackle a simple yet non-trivial instantiation of the symbol grounding problem. The code is publicly available at https://github.com/emsansone/GEDI.

Generating high-quality labeled image datasets is crucial for training accurate and robust machine learning models in the field of computer vision. However, the process of manually labeling real images is often time-consuming and costly. To address these challenges associated with dataset generation, we introduce "DiffuGen," a simple and adaptable approach that harnesses the power of stable diffusion models to create labeled image datasets efficiently. By leveraging stable diffusion models, our approach not only ensures the quality of generated datasets but also provides a versatile solution for label generation. In this paper, we present the methodology behind DiffuGen, which combines the capabilities of diffusion models with two distinct labeling techniques: unsupervised and supervised. Distinctively, DiffuGen employs prompt templating for adaptable image generation and textual inversion to enhance diffusion model capabilities.

The RNN transducer is a promising end-to-end model candidate. We compare the original training criterion with the full marginalization over all alignments, to the commonly used maximum approximation, which simplifies, improves and speeds up our training. We also generalize from the original neural network model and study more powerful models, made possible due to the maximum approximation. We further generalize the output label topology to cover RNN-T, RNA and CTC. We perform several studies among all these aspects, including a study on the effect of external alignments. We find that the transducer model generalizes much better on longer sequences than the attention model. Our final transducer model outperforms our attention model on Switchboard 300h by over 6% relative WER.

New Intent Discovery (NID) strives to identify known and reasonably deduce novel intent groups in the open-world scenario. But current methods face issues with inaccurate pseudo-labels and poor representation learning, creating a negative feedback loop that degrades overall model performance, including accuracy and the adjusted rand index. To address the aforementioned challenges, we propose a Robust New Intent Discovery (RoNID) framework optimized by an EM-style method, which focuses on constructing reliable pseudo-labels and obtaining cluster-friendly discriminative representations. RoNID comprises two main modules: reliable pseudo-label generation module and cluster-friendly representation learning module. Specifically, the pseudo-label generation module assigns reliable synthetic labels by solving an optimal transport problem in the E-step, which effectively provides high-quality supervised signals for the input of the cluster-friendly representation learning module. To learn cluster-friendly representation with strong intra-cluster compactness and large inter-cluster separation, the representation learning module combines intra-cluster and inter-cluster contrastive learning in the M-step to feed more discriminative features into the generation module. RoNID can be performed iteratively to ultimately yield a robust model with reliable pseudo-labels and cluster-friendly representations. Experimental results on multiple benchmarks demonstrate our method brings substantial improvements over previous state-of-the-art methods by a large margin of +1~+4 points.

Graph Convolutional Networks (GCNs) have shown strong performance in learning text representations for various tasks such as text classification, due to its expressive power in modeling graph structure data (e.g., a literature citation network). Most existing GCNs are limited to deal with documents included in a pre-defined graph, i.e., it cannot be generalized to out-of-graph documents. To address this issue, we propose to transform the document graph into a word graph, to decouple data samples (i.e., documents in training and test sets) and a GCN model by using a document-independent graph. Such word-level GCN could therefore naturally inference out-of-graph documents in an inductive way. The proposed Word-level Graph (WGraph) can not only implicitly learning word presentation with commonly-used word co-occurrences in corpora, but also incorporate extra global semantic dependency derived from inter-document relationships (e.g., literature citations). An inductive Word-grounded Graph Convolutional Network (WGCN) is proposed to learn word and document representations based on WGraph in a supervised manner. Experiments on text classification with and without citation networks evidence that the proposed WGCN model outperforms existing methods in terms of effectiveness and efficiency.

Despite Graph Neural Networks (GNNs) have achieved prominent success in many graph-based learning problem, such as credit risk assessment in financial networks and fake news detection in social networks. However, the trained GNNs still make errors and these errors may cause serious negative impact on society. Model editing, which corrects the model behavior on wrongly predicted target samples while leaving model predictions unchanged on unrelated samples, has garnered significant interest in the fields of computer vision and natural language processing. However, model editing for graph neural networks (GNNs) is rarely explored, despite GNNs' widespread applicability. To fill the gap, we first observe that existing model editing methods significantly deteriorate prediction accuracy (up to 50% accuracy drop) in GNNs while a slight accuracy drop in multi-layer perception (MLP). The rationale behind this observation is that the node aggregation in GNNs will spread the editing effect throughout the whole graph. This propagation pushes the node representation far from its original one. Motivated by this observation, we propose Editable Graph Neural Networks (EGNN), a neighbor propagation-free approach to correct the model prediction on misclassified nodes. Specifically, EGNN simply stitches an MLP to the underlying GNNs, where the weights of GNNs are frozen during model editing. In this way, EGNN disables the propagation during editing while still utilizing the neighbor propagation scheme for node prediction to obtain satisfactory results. Experiments demonstrate that EGNN outperforms existing baselines in terms of effectiveness (correcting wrong predictions with lower accuracy drop), generalizability (correcting wrong predictions for other similar nodes), and efficiency (low training time and memory) on various graph datasets.

Graph Neural Networks (GNNs) have been popularly used for analyzing non-Euclidean data such as social network data and biological data. Despite their success, the design of graph neural networks requires a lot of manual work and domain knowledge. In this paper, we propose a Graph Neural Architecture Search method (GraphNAS for short) that enables automatic search of the best graph neural architecture based on reinforcement learning. Specifically, GraphNAS first uses a recurrent network to generate variable-length strings that describe the architectures of graph neural networks, and then trains the recurrent network with reinforcement learning to maximize the expected accuracy of the generated architectures on a validation data set. Extensive experimental results on node classification tasks in both transductive and inductive learning settings demonstrate that GraphNAS can achieve consistently better performance on the Cora, Citeseer, Pubmed citation network, and protein-protein interaction network. On node classification tasks, GraphNAS can design a novel network architecture that rivals the best human-invented architecture in terms of test set accuracy.

Graph neural networks (GNNs) have become the preferred models for node classification in graph data due to their robust capabilities in integrating graph structures and attributes. However, these models heavily depend on a substantial amount of high-quality labeled data for training, which is often costly to obtain. With the rise of large language models (LLMs), a promising approach is to utilize their exceptional zero-shot capabilities and extensive knowledge for node labeling. Despite encouraging results, this approach either requires numerous queries to LLMs or suffers from reduced performance due to noisy labels generated by LLMs. To address these challenges, we introduce Locle, an active self-training framework that does Label-free node Classification with LLMs cost-Effectively. Locle iteratively identifies small sets of "critical" samples using GNNs and extracts informative pseudo-labels for them with both LLMs and GNNs, serving as additional supervision signals to enhance model training. Specifically, Locle comprises three key components: (i) an effective active node selection strategy for initial annotations; (ii) a careful sample selection scheme to identify "critical" nodes based on label disharmonicity and entropy; and (iii) a label refinement module that combines LLMs and GNNs with a rewired topology. Extensive experiments on five benchmark text-attributed graph datasets demonstrate that Locle significantly outperforms state-of-the-art methods under the same query budget to LLMs in terms of label-free node classification. Notably, on the DBLP dataset with 14.3k nodes, Locle achieves an 8.08% improvement in accuracy over the state-of-the-art at a cost of less than one cent. Our code is available at https://github.com/HKBU-LAGAS/Locle.

Pre-training backbone networks on a general annotated dataset (e.g., ImageNet) that comprises numerous manually collected images with category annotations has proven to be indispensable for enhancing the generalization capacity of downstream visual tasks. However, those manually collected images often exhibit bias, which is non-transferable across either categories or domains, thus causing the model's generalization capacity degeneration. To mitigate this problem, we present a low-biased general annotated dataset generation framework (lbGen). Instead of expensive manual collection, we aim at directly generating low-biased images with category annotations. To achieve this goal, we propose to leverage the advantage of a multimodal foundation model (e.g., CLIP), in terms of aligning images in a low-biased semantic space defined by language. Specifically, we develop a bi-level semantic alignment loss, which not only forces all generated images to be consistent with the semantic distribution of all categories belonging to the target dataset in an adversarial learning manner, but also requires each generated image to match the semantic description of its category name. In addition, we further cast an existing image quality scoring model into a quality assurance loss to preserve the quality of the generated image. By leveraging these two loss functions, we can obtain a low-biased image generation model by simply fine-tuning a pre-trained diffusion model using only all category names in the target dataset as input. Experimental results confirm that, compared with the manually labeled dataset or other synthetic datasets, the utilization of our generated low-biased dataset leads to stable generalization capacity enhancement of different backbone networks across various tasks, especially in tasks where the manually labeled samples are scarce.

Graph neural architecture search has sparked much attention as Graph Neural Networks (GNNs) have shown powerful reasoning capability in many relational tasks. However, the currently used graph search space overemphasizes learning node features and neglects mining hierarchical relational information. Moreover, due to diverse mechanisms in the message passing, the graph search space is much larger than that of CNNs. This hinders the straightforward application of classical search strategies for exploring complicated graph search space. We propose Automatic Relation-aware Graph Network Proliferation (ARGNP) for efficiently searching GNNs with a relation-guided message passing mechanism. Specifically, we first devise a novel dual relation-aware graph search space that comprises both node and relation learning operations. These operations can extract hierarchical node/relational information and provide anisotropic guidance for message passing on a graph. Second, analogous to cell proliferation, we design a network proliferation search paradigm to progressively determine the GNN architectures by iteratively performing network division and differentiation. The experiments on six datasets for four graph learning tasks demonstrate that GNNs produced by our method are superior to the current state-of-the-art hand-crafted and search-based GNNs. Codes are available at https://github.com/phython96/ARGNP.

Neural networks efficiently encode learned information within their parameters. Consequently, many tasks can be unified by treating neural networks themselves as input data. When doing so, recent studies demonstrated the importance of accounting for the symmetries and geometry of parameter spaces. However, those works developed architectures tailored to specific networks such as MLPs and CNNs without normalization layers, and generalizing such architectures to other types of networks can be challenging. In this work, we overcome these challenges by building new metanetworks - neural networks that take weights from other neural networks as input. Put simply, we carefully build graphs representing the input neural networks and process the graphs using graph neural networks. Our approach, Graph Metanetworks (GMNs), generalizes to neural architectures where competing methods struggle, such as multi-head attention layers, normalization layers, convolutional layers, ResNet blocks, and group-equivariant linear layers. We prove that GMNs are expressive and equivariant to parameter permutation symmetries that leave the input neural network functions unchanged. We validate the effectiveness of our method on several metanetwork tasks over diverse neural network architectures.

Molecule generation with desired properties has grown immensely in popularity by disruptively changing the way scientists design molecular structures and providing support for chemical and materials design. However, despite the promising outcome, previous machine learning-based deep generative models suffer from a reliance on complex, task-specific fine-tuning, limited dimensional latent spaces, or the quality of expert rules. In this work, we propose MolGen, a pre-trained molecular language model that effectively learns and shares knowledge across multiple generation tasks and domains. Specifically, we pre-train MolGen with the chemical language SELFIES on more than 100 million unlabelled molecules. We further propose multi-task molecular prefix tuning across several molecular generation tasks and different molecular domains (synthetic & natural products) with a self-feedback mechanism. Extensive experiments show that MolGen can obtain superior performances on well-known molecular generation benchmark datasets. The further analysis illustrates that MolGen can accurately capture the distribution of molecules, implicitly learn their structural characteristics, and efficiently explore the chemical space with the guidance of multi-task molecular prefix tuning. Codes, datasets, and the pre-trained model will be available in https://github.com/zjunlp/MolGen.

In this paper, we propose the first framework that enables solving graph learning tasks of all levels (node, edge and graph) and all types (generation, regression and classification) with one model. We first propose Latent Graph Diffusion (LGD), a generative model that can generate node, edge, and graph-level features of all categories simultaneously. We achieve this goal by embedding the graph structures and features into a latent space leveraging a powerful encoder which can also be decoded, then training a diffusion model in the latent space. LGD is also capable of conditional generation through a specifically designed cross-attention mechanism. Then we formulate prediction tasks including regression and classification as (conditional) generation, which enables our LGD to solve tasks of all levels and all types with provable guarantees. We verify the effectiveness of our framework with extensive experiments, where our models achieve state-of-the-art or highly competitive results across generation and regression tasks.

Large Generative Models (LGMs) such as GPT, Stable Diffusion, Sora, and Suno are trained on a huge amount of language corpus, images, videos, and audio that are extremely diverse from numerous domains. This training paradigm over diverse well-curated data lies at the heart of generating creative and sensible content. However, all previous graph generative models (e.g., GraphRNN, MDVAE, MoFlow, GDSS, and DiGress) have been trained only on one dataset each time, which cannot replicate the revolutionary success achieved by LGMs in other fields. To remedy this crucial gap, we propose a new class of graph generative model called Large Graph Generative Model (LGGM) that is trained on a large corpus of graphs (over 5000 graphs) from 13 different domains. We empirically demonstrate that the pre-trained LGGM has superior zero-shot generative capability to existing graph generative models. Furthermore, our pre-trained LGGM can be easily fine-tuned with graphs from target domains and demonstrate even better performance than those directly trained from scratch, behaving as a solid starting point for real-world customization. Inspired by Stable Diffusion, we further equip LGGM with the capability to generate graphs given text prompts (Text-to-Graph), such as the description of the network name and domain (i.e., "The power-1138-bus graph represents a network of buses in a power distribution system."), and network statistics (i.e., "The graph has a low average degree, suitable for modeling social media interactions."). This Text-to-Graph capability integrates the extensive world knowledge in the underlying language model, offering users fine-grained control of the generated graphs. We release the code, the model checkpoint, and the datasets at https://lggm-lg.github.io/.

Representation learning on text-attributed graphs (TAGs) has become a critical research problem in recent years. A typical example of a TAG is a paper citation graph, where the text of each paper serves as node attributes. Initial graph neural network (GNN) pipelines handled these text attributes by transforming them into shallow or hand-crafted features, such as skip-gram or bag-of-words features. Recent efforts have focused on enhancing these pipelines with language models (LMs), which typically demand intricate designs and substantial computational resources. With the advent of powerful large language models (LLMs) such as GPT or Llama2, which demonstrate an ability to reason and to utilize general knowledge, there is a growing need for techniques which combine the textual modelling abilities of LLMs with the structural learning capabilities of GNNs. Hence, in this work, we focus on leveraging LLMs to capture textual information as features, which can be used to boost GNN performance on downstream tasks. A key innovation is our use of explanations as features: we prompt an LLM to perform zero-shot classification, request textual explanations for its decision-making process, and design an LLM-to-LM interpreter to translate these explanations into informative features for downstream GNNs. Our experiments demonstrate that our method achieves state-of-the-art results on well-established TAG datasets, including Cora, PubMed, ogbn-arxiv, as well as our newly introduced dataset, tape-arxiv23. Furthermore, our method significantly speeds up training, achieving a 2.88 times improvement over the closest baseline on ogbn-arxiv. Lastly, we believe the versatility of the proposed method extends beyond TAGs and holds the potential to enhance other tasks involving graph-text data. Our codes and datasets are available at: https://github.com/XiaoxinHe/TAPE.

Part-of-Speech (POS) tagging is an important component of the NLP pipeline, but many low-resource languages lack labeled data for training. An established method for training a POS tagger in such a scenario is to create a labeled training set by transferring from high-resource languages. In this paper, we propose a novel method for transferring labels from multiple high-resource source to low-resource target languages. We formalize POS tag projection as graph-based label propagation. Given translations of a sentence in multiple languages, we create a graph with words as nodes and alignment links as edges by aligning words for all language pairs. We then propagate node labels from source to target using a Graph Neural Network augmented with transformer layers. We show that our propagation creates training sets that allow us to train POS taggers for a diverse set of languages. When combined with enhanced contextualized embeddings, our method achieves a new state-of-the-art for unsupervised POS tagging of low-resource languages.

Partial label learning (PLL) aims to train multiclass classifiers from the examples each annotated with a set of candidate labels where a fixed but unknown candidate label is correct. In the last few years, the instance-independent generation process of candidate labels has been extensively studied, on the basis of which many theoretical advances have been made in PLL. Nevertheless, the candidate labels are always instance-dependent in practice and there is no theoretical guarantee that the model trained on the instance-dependent PLL examples can converge to an ideal one. In this paper, a theoretically grounded and practically effective approach named POP, i.e. PrOgressive Purification for instance-dependent partial label learning, is proposed. Specifically, POP updates the learning model and purifies each candidate label set progressively in every epoch. Theoretically, we prove that POP enlarges the region appropriately fast where the model is reliable, and eventually approximates the Bayes optimal classifier with mild assumptions. Technically, POP is flexible with arbitrary PLL losses and could improve the performance of the previous PLL losses in the instance-dependent case. Experiments on the benchmark datasets and the real-world datasets validate the effectiveness of the proposed method.

Supervised learning usually requires a large amount of labelled data. However, attaining ground-truth labels is costly for many tasks. Alternatively, weakly supervised methods learn with cheap weak signals that only approximately label some data. Many existing weakly supervised learning methods learn a deterministic function that estimates labels given the input data and weak signals. In this paper, we develop label learning flows (LLF), a general framework for weakly supervised learning problems. Our method is a generative model based on normalizing flows. The main idea of LLF is to optimize the conditional likelihoods of all possible labelings of the data within a constrained space defined by weak signals. We develop a training method for LLF that trains the conditional flow inversely and avoids estimating the labels. Once a model is trained, we can make predictions with a sampling algorithm. We apply LLF to three weakly supervised learning problems. Experiment results show that our method outperforms many baselines we compare against.

Due to the difficulty of collecting exhaustive multi-label annotations, multi-label datasets often contain partial labels. We consider an extreme of this weakly supervised learning problem, called single positive multi-label learning (SPML), where each multi-label training image has only one positive label. Traditionally, all unannotated labels are assumed as negative labels in SPML, which introduces false negative labels and causes model training to be dominated by assumed negative labels. In this work, we choose to treat all unannotated labels from an alternative perspective, i.e. acknowledging they are unknown. Hence, we propose entropy-maximization (EM) loss to attain a special gradient regime for providing proper supervision signals. Moreover, we propose asymmetric pseudo-labeling (APL), which adopts asymmetric-tolerance strategies and a self-paced procedure, to cooperate with EM loss and then provide more precise supervision. Experiments show that our method significantly improves performance and achieves state-of-the-art results on all four benchmarks. Code is available at https://github.com/Correr-Zhou/SPML-AckTheUnknown.

Learning image classification and image generation using the same set of network parameters is a challenging problem. Recent advanced approaches perform well in one task often exhibit poor performance in the other. This work introduces an energy-based classifier and generator, namely EGC, which can achieve superior performance in both tasks using a single neural network. Unlike a conventional classifier that outputs a label given an image (i.e., a conditional distribution p(y|x)), the forward pass in EGC is a classifier that outputs a joint distribution p(x,y), enabling an image generator in its backward pass by marginalizing out the label y. This is done by estimating the energy and classification probability given a noisy image in the forward pass, while denoising it using the score function estimated in the backward pass. EGC achieves competitive generation results compared with state-of-the-art approaches on ImageNet-1k, CelebA-HQ and LSUN Church, while achieving superior classification accuracy and robustness against adversarial attacks on CIFAR-10. This work represents the first successful attempt to simultaneously excel in both tasks using a single set of network parameters. We believe that EGC bridges the gap between discriminative and generative learning.

Extreme Multi-label Classification (XMC) methods predict relevant labels for a given query in an extremely large label space. Recent works in XMC address this problem using deep encoders that project text descriptions to an embedding space suitable for recovering the closest labels. However, learning deep models can be computationally expensive in large output spaces, resulting in a trade-off between high performing brute-force approaches and efficient solutions. In this paper, we propose PRIME, a XMC method that employs a novel prototypical contrastive learning technique to reconcile efficiency and performance surpassing brute-force approaches. We frame XMC as a data-to-prototype prediction task where label prototypes aggregate information from related queries. More precisely, we use a shallow transformer encoder that we coin as Label Prototype Network, which enriches label representations by aggregating text-based embeddings, label centroids and learnable free vectors. We jointly train a deep encoder and the Label Prototype Network using an adaptive triplet loss objective that better adapts to the high granularity and ambiguity of extreme label spaces. PRIME achieves state-of-the-art results in several public benchmarks of different sizes and domains, while keeping the model efficient.

We present a new method for synthesizing high-resolution photo-realistic images from semantic label maps using conditional generative adversarial networks (conditional GANs). Conditional GANs have enabled a variety of applications, but the results are often limited to low-resolution and still far from realistic. In this work, we generate 2048x1024 visually appealing results with a novel adversarial loss, as well as new multi-scale generator and discriminator architectures. Furthermore, we extend our framework to interactive visual manipulation with two additional features. First, we incorporate object instance segmentation information, which enables object manipulations such as removing/adding objects and changing the object category. Second, we propose a method to generate diverse results given the same input, allowing users to edit the object appearance interactively. Human opinion studies demonstrate that our method significantly outperforms existing methods, advancing both the quality and the resolution of deep image synthesis and editing.

This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does not require computationally expensive higher-order representations in intermediate layers while it still achieves competitive or better performance. In addition, whereas existing methods are limited to equivariance on 3 dimensional spaces, our model is easily scaled to higher-dimensional spaces. We demonstrate the effectiveness of our method on dynamical systems modelling, representation learning in graph autoencoders and predicting molecular properties.

Humans learn continually throughout their lifespan by accumulating diverse knowledge and fine-tuning it for future tasks. When presented with a similar goal, neural networks suffer from catastrophic forgetting if data distributions across sequential tasks are not stationary over the course of learning. An effective approach to address such continual learning (CL) problems is to use hypernetworks which generate task dependent weights for a target network. However, the continual learning performance of existing hypernetwork based approaches are affected by the assumption of independence of the weights across the layers in order to maintain parameter efficiency. To address this limitation, we propose a novel approach that uses a dependency preserving hypernetwork to generate weights for the target network while also maintaining the parameter efficiency. We propose to use recurrent neural network (RNN) based hypernetwork that can generate layer weights efficiently while allowing for dependencies across them. In addition, we propose novel regularisation and network growth techniques for the RNN based hypernetwork to further improve the continual learning performance. To demonstrate the effectiveness of the proposed methods, we conducted experiments on several image classification continual learning tasks and settings. We found that the proposed methods based on the RNN hypernetworks outperformed the baselines in all these CL settings and tasks.

Generative flow networks (GFlowNets) are a family of algorithms that learn a generative policy to sample discrete objects x with non-negative reward R(x). Learning objectives guarantee the GFlowNet samples x from the target distribution p^*(x) propto R(x) when loss is globally minimized over all states or trajectories, but it is unclear how well they perform with practical limits on training resources. We introduce an efficient evaluation strategy to compare the learned sampling distribution to the target reward distribution. As flows can be underdetermined given training data, we clarify the importance of learned flows to generalization and matching p^*(x) in practice. We investigate how to learn better flows, and propose (i) prioritized replay training of high-reward x, (ii) relative edge flow policy parametrization, and (iii) a novel guided trajectory balance objective, and show how it can solve a substructure credit assignment problem. We substantially improve sample efficiency on biochemical design tasks.

We introduce a new dataset named WikiVitals which contains a large graph of 48k mutually referred Wikipedia articles classified into 32 categories and connected by 2.3M edges. Our aim is to rigorously evaluate the contributions of three distinct sources of information to the label prediction in a semi-supervised node classification setting, namely the content of the articles, their connections with each other and the correlations among their labels. We perform this evaluation using a Graph Markov Neural Network which provides a theoretically principled model for this task and we conduct a detailed evaluation of the contributions of each sources of information using a clear separation of model selection and model assessment. One interesting observation is that including the effect of label dependencies is more relevant for sparse train sets than it is for dense train sets.

As a fundamental task in machine learning, text classification plays a crucial role in many areas. With the rapid scaling of Large Language Models (LLMs), particularly through reinforcement learning (RL), there is a growing need for more capable discriminators. Consequently, advances in classification are becoming increasingly vital for enhancing the overall capabilities of LLMs. Traditional discriminative methods map text to labels but overlook LLMs' intrinsic generative strengths. Generative classification addresses this by prompting the model to directly output labels. However, existing studies still rely on simple SFT alone, seldom probing the interplay between training and inference prompts, and no work has systematically leveraged RL for generative text classifiers and unified SFT, RL, and inference-time prompting in one framework. We bridge this gap with GenCLS++, a framework that jointly optimizes SFT and RL while systematically exploring five high-level strategy dimensions-in-context learning variants, category definitions, explicit uncertainty labels, semantically irrelevant numeric labels, and perplexity-based decoding-during both training and inference. After an SFT "policy warm-up," we apply RL with a simple rule-based reward, yielding sizable extra gains. Across seven datasets, GenCLS++ achieves an average accuracy improvement of 3.46% relative to the naive SFT baseline; on public datasets, this improvement rises to 4.00%. Notably, unlike reasoning-intensive tasks that benefit from explicit thinking processes, we find that classification tasks perform better without such reasoning steps. These insights into the role of explicit reasoning provide valuable guidance for future LLM applications.

Hypernetworks, or hypernets in short, are neural networks that generate weights for another neural network, known as the target network. They have emerged as a powerful deep learning technique that allows for greater flexibility, adaptability, dynamism, faster training, information sharing, and model compression etc. Hypernets have shown promising results in a variety of deep learning problems, including continual learning, causal inference, transfer learning, weight pruning, uncertainty quantification, zero-shot learning, natural language processing, and reinforcement learning etc. Despite their success across different problem settings, currently, there is no review available to inform the researchers about the developments and to help in utilizing hypernets. To fill this gap, we review the progress in hypernets. We present an illustrative example to train deep neural networks using hypernets and propose categorizing hypernets based on five design criteria as inputs, outputs, variability of inputs and outputs, and architecture of hypernets. We also review applications of hypernets across different deep learning problem settings, followed by a discussion of general scenarios where hypernets can be effectively employed. Finally, we discuss the challenges and future directions that remain under-explored in the field of hypernets. We believe that hypernetworks have the potential to revolutionize the field of deep learning. They offer a new way to design and train neural networks, and they have the potential to improve the performance of deep learning models on a variety of tasks. Through this review, we aim to inspire further advancements in deep learning through hypernetworks.

Information extraction(IE) is a crucial subfield within natural language processing. In this study, we introduce a Sentence Classification and Named Entity Recognition Multi-task (SCNM) approach that combines Sentence Classification (SC) and Named Entity Recognition (NER). We develop a Sentence-to-Label Generation (SLG) framework for SCNM and construct a Wikipedia dataset containing both SC and NER. Using a format converter, we unify input formats and employ a generative model to generate SC-labels, NER-labels, and associated text segments. We propose a Constraint Mechanism (CM) to improve generated format accuracy. Our results show SC accuracy increased by 1.13 points and NER by 1.06 points in SCNM compared to standalone tasks, with CM raising format accuracy from 63.61 to 100. The findings indicate mutual reinforcement effects between SC and NER, and integration enhances both tasks' performance.

Low-dimensional embeddings of nodes in large graphs have proved extremely useful in a variety of prediction tasks, from content recommendation to identifying protein functions. However, most existing approaches require that all nodes in the graph are present during training of the embeddings; these previous approaches are inherently transductive and do not naturally generalize to unseen nodes. Here we present GraphSAGE, a general, inductive framework that leverages node feature information (e.g., text attributes) to efficiently generate node embeddings for previously unseen data. Instead of training individual embeddings for each node, we learn a function that generates embeddings by sampling and aggregating features from a node's local neighborhood. Our algorithm outperforms strong baselines on three inductive node-classification benchmarks: we classify the category of unseen nodes in evolving information graphs based on citation and Reddit post data, and we show that our algorithm generalizes to completely unseen graphs using a multi-graph dataset of protein-protein interactions.

Dataset distillation or condensation aims to condense a large-scale training dataset into a much smaller synthetic one such that the training performance of distilled and original sets on neural networks are similar. Although the number of training samples can be reduced substantially, current state-of-the-art methods heavily rely on enormous soft labels to achieve satisfactory performance. As a result, the required storage can be comparable even to original datasets, especially for large-scale ones. To solve this problem, instead of storing these heavy labels, we propose a novel label-lightening framework termed HeLlO aiming at effective image-to-label projectors, with which synthetic labels can be directly generated online from synthetic images. Specifically, to construct such projectors, we leverage prior knowledge in open-source foundation models, e.g., CLIP, and introduce a LoRA-like fine-tuning strategy to mitigate the gap between pre-trained and target distributions, so that original models for soft-label generation can be distilled into a group of low-rank matrices. Moreover, an effective image optimization method is proposed to further mitigate the potential error between the original and distilled label generators. Extensive experiments demonstrate that with only about 0.003% of the original storage required for a complete set of soft labels, we achieve comparable performance to current state-of-the-art dataset distillation methods on large-scale datasets. Our code will be available.

Graph neural networks (GNNs) have become compelling models designed to perform learning and inference on graph-structured data. However, little work has been done to understand the fundamental limitations of GNNs for scaling to larger graphs and generalizing to out-of-distribution (OOD) inputs. In this paper, we use a random graph generator to systematically investigate how the graph size and structural properties affect the predictive performance of GNNs. We present specific evidence that the average node degree is a key feature in determining whether GNNs can generalize to unseen graphs, and that the use of multiple node update functions can improve the generalization performance of GNNs when dealing with graphs of multimodal degree distributions. Accordingly, we propose a multi-module GNN framework that allows the network to adapt flexibly to new graphs by generalizing a single canonical nonlinear transformation over aggregated inputs. Our results show that the multi-module GNNs improve the OOD generalization on a variety of inference tasks in the direction of diverse structural features.

Emerging large-scale text-to-image generative models, e.g., Stable Diffusion (SD), have exhibited overwhelming results with high fidelity. Despite the magnificent progress, current state-of-the-art models still struggle to generate images fully adhering to the input prompt. Prior work, Attend & Excite, has introduced the concept of Generative Semantic Nursing (GSN), aiming to optimize cross-attention during inference time to better incorporate the semantics. It demonstrates promising results in generating simple prompts, e.g., ``a cat and a dog''. However, its efficacy declines when dealing with more complex prompts, and it does not explicitly address the problem of improper attribute binding. To address the challenges posed by complex prompts or scenarios involving multiple entities and to achieve improved attribute binding, we propose Divide & Bind. We introduce two novel loss objectives for GSN: a novel attendance loss and a binding loss. Our approach stands out in its ability to faithfully synthesize desired objects with improved attribute alignment from complex prompts and exhibits superior performance across multiple evaluation benchmarks. More videos and updates can be found on the project page https://sites.google.com/view/divide-and-bind.

Generalizing to unseen graph tasks without task-pecific supervision remains challenging. Graph Neural Networks (GNNs) are limited by fixed label spaces, while Large Language Models (LLMs) lack structural inductive biases. Recent advances in Large Reasoning Models (LRMs) provide a zero-shot alternative via explicit, long chain-of-thought reasoning. Inspired by this, we propose a GNN-free approach that reformulates graph tasks--node classification, link prediction, and graph classification--as textual reasoning problems solved by LRMs. We introduce the first datasets with detailed reasoning traces for these tasks and develop Graph-R1, a reinforcement learning framework that leverages task-specific rethink templates to guide reasoning over linearized graphs. Experiments demonstrate that Graph-R1 outperforms state-of-the-art baselines in zero-shot settings, producing interpretable and effective predictions. Our work highlights the promise of explicit reasoning for graph learning and provides new resources for future research.

Recipe generation from food images and ingredients is a challenging task, which requires the interpretation of the information from another modality. Different from the image captioning task, where the captions usually have one sentence, cooking instructions contain multiple sentences and have obvious structures. To help the model capture the recipe structure and avoid missing some cooking details, we propose a novel framework: Decomposing Generation Networks (DGN) with structure prediction, to get more structured and complete recipe generation outputs. Specifically, we split each cooking instruction into several phases, and assign different sub-generators to each phase. Our approach includes two novel ideas: (i) learning the recipe structures with the global structure prediction component and (ii) producing recipe phases in the sub-generator output component based on the predicted structure. Extensive experiments on the challenging large-scale Recipe1M dataset validate the effectiveness of our proposed model, which improves the performance over the state-of-the-art results.

This paper presents a CLIP-based unsupervised learning method for annotation-free multi-label image classification, including three stages: initialization, training, and inference. At the initialization stage, we take full advantage of the powerful CLIP model and propose a novel approach to extend CLIP for multi-label predictions based on global-local image-text similarity aggregation. To be more specific, we split each image into snippets and leverage CLIP to generate the similarity vector for the whole image (global) as well as each snippet (local). Then a similarity aggregator is introduced to leverage the global and local similarity vectors. Using the aggregated similarity scores as the initial pseudo labels at the training stage, we propose an optimization framework to train the parameters of the classification network and refine pseudo labels for unobserved labels. During inference, only the classification network is used to predict the labels of the input image. Extensive experiments show that our method outperforms state-of-the-art unsupervised methods on MS-COCO, PASCAL VOC 2007, PASCAL VOC 2012, and NUS datasets and even achieves comparable results to weakly supervised classification methods.

We present a novel approach to feature labeling using gradient descent in token-space. While existing methods typically use language models to generate hypotheses about feature meanings, our method directly optimizes label representations by using a language model as a discriminator to predict feature activations. We formulate this as a multi-objective optimization problem in token-space, balancing prediction accuracy, entropy minimization, and linguistic naturalness. Our proof-of-concept experiments demonstrate successful convergence to interpretable single-token labels across diverse domains, including features for detecting animals, mammals, Chinese text, and numbers. Although our current implementation is constrained to single-token labels and relatively simple features, the results suggest that token-space gradient descent could become a valuable addition to the interpretability researcher's toolkit.

Deep learning has achieved remarkable success in graph-related tasks, yet this accomplishment heavily relies on large-scale high-quality annotated datasets. However, acquiring such datasets can be cost-prohibitive, leading to the practical use of labels obtained from economically efficient sources such as web searches and user tags. Unfortunately, these labels often come with noise, compromising the generalization performance of deep networks. To tackle this challenge and enhance the robustness of deep learning models against label noise in graph-based tasks, we propose a method called ERASE (Error-Resilient representation learning on graphs for lAbel noiSe tolerancE). The core idea of ERASE is to learn representations with error tolerance by maximizing coding rate reduction. Particularly, we introduce a decoupled label propagation method for learning representations. Before training, noisy labels are pre-corrected through structural denoising. During training, ERASE combines prototype pseudo-labels with propagated denoised labels and updates representations with error resilience, which significantly improves the generalization performance in node classification. The proposed method allows us to more effectively withstand errors caused by mislabeled nodes, thereby strengthening the robustness of deep networks in handling noisy graph data. Extensive experimental results show that our method can outperform multiple baselines with clear margins in broad noise levels and enjoy great scalability. Codes are released at https://github.com/eraseai/erase.

Graph convolutional networks (GCNs) enable end-to-end learning on graph structured data. However, many works assume a given graph structure. When the input graph is noisy or unavailable, one approach is to construct or learn a latent graph structure. These methods typically fix the choice of node degree for the entire graph, which is suboptimal. Instead, we propose a novel end-to-end differentiable graph generator which builds graph topologies where each node selects both its neighborhood and its size. Our module can be readily integrated into existing pipelines involving graph convolution operations, replacing the predetermined or existing adjacency matrix with one that is learned, and optimized, as part of the general objective. As such it is applicable to any GCN. We integrate our module into trajectory prediction, point cloud classification and node classification pipelines resulting in improved accuracy over other structure-learning methods across a wide range of datasets and GCN backbones.

Graph neural networks are popular architectures for graph machine learning, based on iterative computation of node representations of an input graph through a series of invariant transformations. A large class of graph neural networks follow a standard message-passing paradigm: at every layer, each node state is updated based on an aggregate of messages from its neighborhood. In this work, we propose a novel framework for training graph neural networks, where every node is viewed as a player that can choose to either 'listen', 'broadcast', 'listen and broadcast', or to 'isolate'. The standard message propagation scheme can then be viewed as a special case of this framework where every node 'listens and broadcasts' to all neighbors. Our approach offers a more flexible and dynamic message-passing paradigm, where each node can determine its own strategy based on their state, effectively exploring the graph topology while learning. We provide a theoretical analysis of the new message-passing scheme which is further supported by an extensive empirical analysis on a synthetic dataset and on real-world datasets.

We introduce an effective strategy to generate an annotated synthetic dataset of microbiological images of Petri dishes that can be used to train deep learning models in a fully supervised fashion. The developed generator employs traditional computer vision algorithms together with a neural style transfer method for data augmentation. We show that the method is able to synthesize a dataset of realistic looking images that can be used to train a neural network model capable of localising, segmenting, and classifying five different microbial species. Our method requires significantly fewer resources to obtain a useful dataset than collecting and labeling a whole large set of real images with annotations. We show that starting with only 100 real images, we can generate data to train a detector that achieves comparable results (detection mAP = 0.416, and counting MAE = 4.49) to the same detector but trained on a real, several dozen times bigger dataset (mAP = 0.520, MAE = 4.31), containing over 7k images. We prove the usefulness of the method in microbe detection and segmentation, but we expect that it is general and flexible and can also be applicable in other domains of science and industry to detect various objects.

Fine-grained image labels are desirable for many computer vision applications, such as visual search or mobile AI assistant. These applications rely on image classification models that can produce hundreds of thousands (e.g. 100K) of diversified fine-grained image labels on input images. However, training a network at this vocabulary scale is challenging, and suffers from intolerable large model size and slow training speed, which leads to unsatisfying classification performance. A straightforward solution would be training separate expert networks (specialists), with each specialist focusing on learning one specific vertical (e.g. cars, birds...). However, deploying dozens of expert networks in a practical system would significantly increase system complexity and inference latency, and consumes large amounts of computational resources. To address these challenges, we propose a Knowledge Concentration method, which effectively transfers the knowledge from dozens of specialists (multiple teacher networks) into one single model (one student network) to classify 100K object categories. There are three salient aspects in our method: (1) a multi-teacher single-student knowledge distillation framework; (2) a self-paced learning mechanism to allow the student to learn from different teachers at various paces; (3) structurally connected layers to expand the student network capacity with limited extra parameters. We validate our method on OpenImage and a newly collected dataset, Entity-Foto-Tree (EFT), with 100K categories, and show that the proposed model performs significantly better than the baseline generalist model.

Generating novel active molecules for a given protein is an extremely challenging task for generative models that requires an understanding of the complex physical interactions between the molecule and its environment. In this paper, we present a novel generative model, BindGPT which uses a conceptually simple but powerful approach to create 3D molecules within the protein's binding site. Our model produces molecular graphs and conformations jointly, eliminating the need for an extra graph reconstruction step. We pretrain BindGPT on a large-scale dataset and fine-tune it with reinforcement learning using scores from external simulation software. We demonstrate how a single pretrained language model can serve at the same time as a 3D molecular generative model, conformer generator conditioned on the molecular graph, and a pocket-conditioned 3D molecule generator. Notably, the model does not make any representational equivariance assumptions about the domain of generation. We show how such simple conceptual approach combined with pretraining and scaling can perform on par or better than the current best specialized diffusion models, language models, and graph neural networks while being two orders of magnitude cheaper to sample.

Image classification is one of the most important areas in computer vision. Hierarchical multi-label classification applies when a multi-class image classification problem is arranged into smaller ones based upon a hierarchy or taxonomy. Thus, hierarchical classification modes generally provide multiple class predictions on each instance, whereby these are expected to reflect the structure of image classes as related to one another. In this paper, we propose a multi-label capsule network (ML-CapsNet) for hierarchical classification. Our ML-CapsNet predicts multiple image classes based on a hierarchical class-label tree structure. To this end, we present a loss function that takes into account the multi-label predictions of the network. As a result, the training approach for our ML-CapsNet uses a coarse to fine paradigm while maintaining consistency with the structure in the classification levels in the label-hierarchy. We also perform experiments using widely available datasets and compare the model with alternatives elsewhere in the literature. In our experiments, our ML-CapsNet yields a margin of improvement with respect to these alternative methods.

Generating explanations for graph neural networks (GNNs) has been studied to understand their behavior in analytical tasks such as graph classification. Existing approaches aim to understand the overall results of GNNs rather than providing explanations for specific class labels of interest, and may return explanation structures that are hard to access, nor directly queryable.We propose GVEX, a novel paradigm that generates Graph Views for EXplanation. (1) We design a two-tier explanation structure called explanation views. An explanation view consists of a set of graph patterns and a set of induced explanation subgraphs. Given a database G of multiple graphs and a specific class label l assigned by a GNN-based classifier M, it concisely describes the fraction of G that best explains why l is assigned by M. (2) We propose quality measures and formulate an optimization problem to compute optimal explanation views for GNN explanation. We show that the problem is Σ^2_P-hard. (3) We present two algorithms. The first one follows an explain-and-summarize strategy that first generates high-quality explanation subgraphs which best explain GNNs in terms of feature influence maximization, and then performs a summarization step to generate patterns. We show that this strategy provides an approximation ratio of 1/2. Our second algorithm performs a single-pass to an input node stream in batches to incrementally maintain explanation views, having an anytime quality guarantee of 1/4 approximation. Using real-world benchmark data, we experimentally demonstrate the effectiveness, efficiency, and scalability of GVEX. Through case studies, we showcase the practical applications of GVEX.

Graph neural networks (GNNs) are effective models for representation learning on relational data. However, standard GNNs are limited in their expressive power, as they cannot distinguish graphs beyond the capability of the Weisfeiler-Leman graph isomorphism heuristic. In order to break this expressiveness barrier, GNNs have been enhanced with random node initialization (RNI), where the idea is to train and run the models with randomized initial node features. In this work, we analyze the expressive power of GNNs with RNI, and prove that these models are universal, a first such result for GNNs not relying on computationally demanding higher-order properties. This universality result holds even with partially randomized initial node features, and preserves the invariance properties of GNNs in expectation. We then empirically analyze the effect of RNI on GNNs, based on carefully constructed datasets. Our empirical findings support the superior performance of GNNs with RNI over standard GNNs.

We propose a generalization of transformer neural network architecture for arbitrary graphs. The original transformer was designed for Natural Language Processing (NLP), which operates on fully connected graphs representing all connections between the words in a sequence. Such architecture does not leverage the graph connectivity inductive bias, and can perform poorly when the graph topology is important and has not been encoded into the node features. We introduce a graph transformer with four new properties compared to the standard model. First, the attention mechanism is a function of the neighborhood connectivity for each node in the graph. Second, the positional encoding is represented by the Laplacian eigenvectors, which naturally generalize the sinusoidal positional encodings often used in NLP. Third, the layer normalization is replaced by a batch normalization layer, which provides faster training and better generalization performance. Finally, the architecture is extended to edge feature representation, which can be critical to tasks s.a. chemistry (bond type) or link prediction (entity relationship in knowledge graphs). Numerical experiments on a graph benchmark demonstrate the performance of the proposed graph transformer architecture. This work closes the gap between the original transformer, which was designed for the limited case of line graphs, and graph neural networks, that can work with arbitrary graphs. As our architecture is simple and generic, we believe it can be used as a black box for future applications that wish to consider transformer and graphs.

Triplet networks are widely used models that are characterized by good performance in classification and retrieval tasks. In this work we propose to train a triplet network by putting it as the discriminator in Generative Adversarial Nets (GANs). We make use of the good capability of representation learning of the discriminator to increase the predictive quality of the model. We evaluated our approach on Cifar10 and MNIST datasets and observed significant improvement on the classification performance using the simple k-nn method.

Graph neural networks have shown significant success in the field of graph representation learning. Graph convolutions perform neighborhood aggregation and represent one of the most important graph operations. Nevertheless, one layer of these neighborhood aggregation methods only consider immediate neighbors, and the performance decreases when going deeper to enable larger receptive fields. Several recent studies attribute this performance deterioration to the over-smoothing issue, which states that repeated propagation makes node representations of different classes indistinguishable. In this work, we study this observation systematically and develop new insights towards deeper graph neural networks. First, we provide a systematical analysis on this issue and argue that the key factor compromising the performance significantly is the entanglement of representation transformation and propagation in current graph convolution operations. After decoupling these two operations, deeper graph neural networks can be used to learn graph node representations from larger receptive fields. We further provide a theoretical analysis of the above observation when building very deep models, which can serve as a rigorous and gentle description of the over-smoothing issue. Based on our theoretical and empirical analysis, we propose Deep Adaptive Graph Neural Network (DAGNN) to adaptively incorporate information from large receptive fields. A set of experiments on citation, co-authorship, and co-purchase datasets have confirmed our analysis and insights and demonstrated the superiority of our proposed methods.

Pre-trained sequence-to-sequence language models have led to widespread success in many natural language generation tasks. However, there has been relatively less work on analyzing their ability to generate structured outputs such as graphs. Unlike natural language, graphs have distinct structural and semantic properties in the context of a downstream NLP task, e.g., generating a graph that is connected and acyclic can be attributed to its structural constraints, while the semantics of a graph can refer to how meaningfully an edge represents the relation between two node concepts. In this work, we study pre-trained language models that generate explanation graphs in an end-to-end manner and analyze their ability to learn the structural constraints and semantics of such graphs. We first show that with limited supervision, pre-trained language models often generate graphs that either violate these constraints or are semantically incoherent. Since curating large amount of human-annotated graphs is expensive and tedious, we propose simple yet effective ways of graph perturbations via node and edge edit operations that lead to structurally and semantically positive and negative graphs. Next, we leverage these graphs in different contrastive learning models with Max-Margin and InfoNCE losses. Our methods lead to significant improvements in both structural and semantic accuracy of explanation graphs and also generalize to other similar graph generation tasks. Lastly, we show that human errors are the best negatives for contrastive learning and also that automatically generating more such human-like negative graphs can lead to further improvements. Our code and models are publicly available at https://github.com/swarnaHub/ExplagraphGen

Graph generative models become increasingly effective for data distribution approximation and data augmentation. While they have aroused public concerns about their malicious misuses or misinformation broadcasts, just as what Deepfake visual and auditory media has been delivering to society. Hence it is essential to regulate the prevalence of generated graphs. To tackle this problem, we pioneer the formulation of the generated graph detection problem to distinguish generated graphs from real ones. We propose the first framework to systematically investigate a set of sophisticated models and their performance in four classification scenarios. Each scenario switches between seen and unseen datasets/generators during testing to get closer to real-world settings and progressively challenge the classifiers. Extensive experiments evidence that all the models are qualified for generated graph detection, with specific models having advantages in specific scenarios. Resulting from the validated generality and oblivion of the classifiers to unseen datasets/generators, we draw a safe conclusion that our solution can sustain for a decent while to curb generated graph misuses.

Foundation models like ChatGPT and GPT-4 have revolutionized artificial intelligence, exhibiting remarkable abilities to generalize across a wide array of tasks and applications beyond their initial training objectives. However, graph learning has predominantly focused on single-graph models, tailored to specific tasks or datasets, lacking the ability to transfer learned knowledge to different domains. This limitation stems from the inherent complexity and diversity of graph structures, along with the different feature and label spaces specific to graph data. In this paper, we recognize text as an effective unifying medium and employ Text-Attributed Graphs (TAGs) to leverage this potential. We present our UniGraph framework, designed to learn a foundation model for TAGs, which is capable of generalizing to unseen graphs and tasks across diverse domains. Unlike single-graph models that use pre-computed node features of varying dimensions as input, our approach leverages textual features for unifying node representations, even for graphs such as molecular graphs that do not naturally have textual features. We propose a novel cascaded architecture of Language Models (LMs) and Graph Neural Networks (GNNs) as backbone networks. Additionally, we propose the first pre-training algorithm specifically designed for large-scale self-supervised learning on TAGs, based on Masked Graph Modeling. We introduce graph instruction tuning using Large Language Models (LLMs) to enable zero-shot prediction ability. Our comprehensive experiments across various graph learning tasks and domains demonstrate the model's effectiveness in self-supervised representation learning on unseen graphs, few-shot in-context transfer, and zero-shot transfer, even surpassing or matching the performance of GNNs that have undergone supervised training on target datasets.

Graph neural networks (GNNs) have achieved remarkable success across a wide range of applications, such as recommendation, drug discovery, and question answering. Behind the success of GNNs lies the backpropagation (BP) algorithm, which is the de facto standard for training deep neural networks (NNs). However, despite its effectiveness, BP imposes several constraints, which are not only biologically implausible, but also limit the scalability, parallelism, and flexibility in learning NNs. Examples of such constraints include storage of neural activities computed in the forward pass for use in the subsequent backward pass, and the dependence of parameter updates on non-local signals. To address these limitations, the forward-forward algorithm (FF) was recently proposed as an alternative to BP in the image classification domain, which trains NNs by performing two forward passes over positive and negative data. Inspired by this advance, we propose ForwardGNN in this work, a new forward learning procedure for GNNs, which avoids the constraints imposed by BP via an effective layer-wise local forward training. ForwardGNN extends the original FF to deal with graph data and GNNs, and makes it possible to operate without generating negative inputs (hence no longer forward-forward). Further, ForwardGNN enables each layer to learn from both the bottom-up and top-down signals without relying on the backpropagation of errors. Extensive experiments on real-world datasets show the effectiveness and generality of the proposed forward graph learning framework. We release our code at https://github.com/facebookresearch/forwardgnn.

Recent text-to-image generative models have demonstrated an unparalleled ability to generate diverse and creative imagery guided by a target text prompt. While revolutionary, current state-of-the-art diffusion models may still fail in generating images that fully convey the semantics in the given text prompt. We analyze the publicly available Stable Diffusion model and assess the existence of catastrophic neglect, where the model fails to generate one or more of the subjects from the input prompt. Moreover, we find that in some cases the model also fails to correctly bind attributes (e.g., colors) to their corresponding subjects. To help mitigate these failure cases, we introduce the concept of Generative Semantic Nursing (GSN), where we seek to intervene in the generative process on the fly during inference time to improve the faithfulness of the generated images. Using an attention-based formulation of GSN, dubbed Attend-and-Excite, we guide the model to refine the cross-attention units to attend to all subject tokens in the text prompt and strengthen - or excite - their activations, encouraging the model to generate all subjects described in the text prompt. We compare our approach to alternative approaches and demonstrate that it conveys the desired concepts more faithfully across a range of text prompts.

Recent approaches for weakly supervised instance segmentations depend on two components: (i) a pseudo label generation model that provides instances which are consistent with a given annotation; and (ii) an instance segmentation model, which is trained in a supervised manner using the pseudo labels as ground-truth. Unlike previous approaches, we explicitly model the uncertainty in the pseudo label generation process using a conditional distribution. The samples drawn from our conditional distribution provide accurate pseudo labels due to the use of semantic class aware unary terms, boundary aware pairwise smoothness terms, and annotation aware higher order terms. Furthermore, we represent the instance segmentation model as an annotation agnostic prediction distribution. In contrast to previous methods, our representation allows us to define a joint probabilistic learning objective that minimizes the dissimilarity between the two distributions. Our approach achieves state of the art results on the PASCAL VOC 2012 data set, outperforming the best baseline by 4.2% [email protected] and 4.8% [email protected].

ImageNet has been arguably the most popular image classification benchmark, but it is also the one with a significant level of label noise. Recent studies have shown that many samples contain multiple classes, despite being assumed to be a single-label benchmark. They have thus proposed to turn ImageNet evaluation into a multi-label task, with exhaustive multi-label annotations per image. However, they have not fixed the training set, presumably because of a formidable annotation cost. We argue that the mismatch between single-label annotations and effectively multi-label images is equally, if not more, problematic in the training setup, where random crops are applied. With the single-label annotations, a random crop of an image may contain an entirely different object from the ground truth, introducing noisy or even incorrect supervision during training. We thus re-label the ImageNet training set with multi-labels. We address the annotation cost barrier by letting a strong image classifier, trained on an extra source of data, generate the multi-labels. We utilize the pixel-wise multi-label predictions before the final pooling layer, in order to exploit the additional location-specific supervision signals. Training on the re-labeled samples results in improved model performances across the board. ResNet-50 attains the top-1 classification accuracy of 78.9% on ImageNet with our localized multi-labels, which can be further boosted to 80.2% with the CutMix regularization. We show that the models trained with localized multi-labels also outperforms the baselines on transfer learning to object detection and instance segmentation tasks, and various robustness benchmarks. The re-labeled ImageNet training set, pre-trained weights, and the source code are available at {https://github.com/naver-ai/relabel_imagenet}.

Graph neural networks (GNNs) have gained significant attention in recent years for their ability to process data that may be represented as graphs. This has prompted several studies to explore their representational capability based on the graph isomorphism task. Notably, these works inherently assume a countable node feature representation, potentially limiting their applicability. Interestingly, only a few study GNNs with uncountable node feature representation. In the paper, a new perspective on the representational capability of GNNs is investigated across all levelsx2014node-level, neighborhood-level, and graph-levelx2014when the space of node feature representation is uncountable. Specifically, the injective and metric requirements of previous works are softly relaxed by employing a pseudometric distance on the space of input to create a soft-injective function such that distinct inputs may produce similar outputs if and only if the pseudometric deems the inputs to be sufficiently similar on some representation. As a consequence, a simple and computationally efficient soft-isomorphic relational graph convolution network (SIR-GCN) that emphasizes the contextualized transformation of neighborhood feature representations via anisotropic and dynamic message functions is proposed. Furthermore, a mathematical discussion on the relationship between SIR-GCN and key GNNs in literature is laid out to put the contribution into context, establishing SIR-GCN as a generalization of classical GNN methodologies. To close, experiments on synthetic and benchmark datasets demonstrate the relative superiority of SIR-GCN, outperforming comparable models in node and graph property prediction tasks.

In the field of deep learning, Graph Neural Networks (GNNs) and Graph Transformer models, with their outstanding performance and flexible architectural designs, have become leading technologies for processing structured data, especially graph data. Traditional GNNs often face challenges in capturing information from distant vertices effectively. In contrast, Graph Transformer models are particularly adept at managing long-distance node relationships. Despite these advantages, Graph Transformer models still encounter issues with computational and storage efficiency when scaled to large graph datasets. To address these challenges, we propose an innovative Graph Neural Network (GNN) architecture that integrates a Top-m attention mechanism aggregation component and a neighborhood aggregation component, effectively enhancing the model's ability to aggregate relevant information from both local and extended neighborhoods at each layer. This method not only improves computational efficiency but also enriches the node features, facilitating a deeper analysis of complex graph structures. Additionally, to assess the effectiveness of our proposed model, we have applied it to citation sentiment prediction, a novel task previously unexplored in the GNN field. Accordingly, we constructed a dedicated citation network, ArXivNet. In this dataset, we specifically annotated the sentiment polarity of the citations (positive, neutral, negative) to enable in-depth sentiment analysis. Our approach has shown superior performance across a variety of tasks including vertex classification, link prediction, sentiment prediction, graph regression, and visualization. It outperforms existing methods in terms of effectiveness, as demonstrated by experimental results on multiple datasets.

Graph Neural Networks (GNNs) are an effective framework for representation learning of graphs. GNNs follow a neighborhood aggregation scheme, where the representation vector of a node is computed by recursively aggregating and transforming representation vectors of its neighboring nodes. Many GNN variants have been proposed and have achieved state-of-the-art results on both node and graph classification tasks. However, despite GNNs revolutionizing graph representation learning, there is limited understanding of their representational properties and limitations. Here, we present a theoretical framework for analyzing the expressive power of GNNs to capture different graph structures. Our results characterize the discriminative power of popular GNN variants, such as Graph Convolutional Networks and GraphSAGE, and show that they cannot learn to distinguish certain simple graph structures. We then develop a simple architecture that is provably the most expressive among the class of GNNs and is as powerful as the Weisfeiler-Lehman graph isomorphism test. We empirically validate our theoretical findings on a number of graph classification benchmarks, and demonstrate that our model achieves state-of-the-art performance.

Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in graphs such as large conjugated molecules, and social networks due to oversmoothing and oversquashing. Although Spectral GNNs and traditional neural networks such as recurrent neural networks and transformers mitigate these challenges, they often lack generalizability, or fail to capture detailed structural relationships or symmetries in the data. To address these concerns, we introduce Matrix Function Neural Networks (MFNs), a novel architecture that parameterizes non-local interactions through analytic matrix equivariant functions. Employing resolvent expansions offers a straightforward implementation and the potential for linear scaling with system size. The MFN architecture achieves stateof-the-art performance in standard graph benchmarks, such as the ZINC and TU datasets, and is able to capture intricate non-local interactions in quantum systems, paving the way to new state-of-the-art force fields.

Graph neural networks (GNNs) are the most widely adopted model in graph-structured data oriented learning and representation. Despite their extraordinary success in real-world applications, understanding their working mechanism by theory is still on primary stage. In this paper, we move towards this goal from the perspective of generalization. To be specific, we first establish high probability bounds of generalization gap and gradients in transductive learning with consideration of stochastic optimization. After that, we provide high probability bounds of generalization gap for popular GNNs. The theoretical results reveal the architecture specific factors affecting the generalization gap. Experimental results on benchmark datasets show the consistency between theoretical results and empirical evidence. Our results provide new insights in understanding the generalization of GNNs.

Relational graph neural networks (RGNNs) are graph neural networks (GNNs) with dedicated structures for modeling the different types of nodes and/or edges in heterogeneous graphs. While RGNNs have been increasingly adopted in many real-world applications due to their versatility and accuracy, they pose performance and system design challenges due to their inherent computation patterns, gap between the programming interface and kernel APIs, and heavy programming efforts in optimizing kernels caused by their coupling with data layout and heterogeneity. To systematically address these challenges, we propose Pigeon, a novel two-level intermediate representation (IR) and its code generator framework, that (a) represents the key properties of the RGNN models to bridge the gap between the programming interface and kernel APIs, (b) decouples model semantics, data layout, and operators-specific optimization from each other to reduce programming efforts, (c) expresses and leverages optimization opportunities in inter-operator transforms, data layout, and operator-specific schedules. By building on one general matrix multiply (GEMM) template and a node/edge traversal template, Pigeon achieves up to 7.8x speed-up in inference and 5.6x speed-up in training compared with the state-of-the-art public systems in select models, i.e., RGCN, RGAT, HGT, when running heterogeneous graphs provided by Deep Graph Library (DGL) and Open Graph Benchmark (OGB). Pigeon also triggers fewer out-of-memory (OOM) errors. In addition, we propose linear operator fusion and compact materialization to further accelerate the system by up to 2.2x.

Graph neural networks (GNNs) have recently become the standard approach for learning with graph-structured data. Prior work has shed light into their potential, but also their limitations. Unfortunately, it was shown that standard GNNs are limited in their expressive power. These models are no more powerful than the 1-dimensional Weisfeiler-Leman (1-WL) algorithm in terms of distinguishing non-isomorphic graphs. In this paper, we propose Path Neural Networks (PathNNs), a model that updates node representations by aggregating paths emanating from nodes. We derive three different variants of the PathNN model that aggregate single shortest paths, all shortest paths and all simple paths of length up to K. We prove that two of these variants are strictly more powerful than the 1-WL algorithm, and we experimentally validate our theoretical results. We find that PathNNs can distinguish pairs of non-isomorphic graphs that are indistinguishable by 1-WL, while our most expressive PathNN variant can even distinguish between 3-WL indistinguishable graphs. The different PathNN variants are also evaluated on graph classification and graph regression datasets, where in most cases, they outperform the baseline methods.

Conditional neural text generation models generate high-quality outputs, but often concentrate around a mode when what we really want is a diverse set of options. We present a search algorithm to construct lattices encoding a massive number of generation options. First, we restructure decoding as a best-first search, which explores the space differently than beam search and improves efficiency by avoiding pruning paths. Second, we revisit the idea of hypothesis recombination: we can identify pairs of similar generation candidates during search and merge them as an approximation. On both summarization and machine translation, we show that our algorithm encodes thousands of diverse options that remain grammatical and high-quality into one lattice. This algorithm provides a foundation for building downstream generation applications on top of massive-scale diverse outputs.

This paper introduces Bayesian Flow Networks (BFNs), a new class of generative model in which the parameters of a set of independent distributions are modified with Bayesian inference in the light of noisy data samples, then passed as input to a neural network that outputs a second, interdependent distribution. Starting from a simple prior and iteratively updating the two distributions yields a generative procedure similar to the reverse process of diffusion models; however it is conceptually simpler in that no forward process is required. Discrete and continuous-time loss functions are derived for continuous, discretised and discrete data, along with sample generation procedures. Notably, the network inputs for discrete data lie on the probability simplex, and are therefore natively differentiable, paving the way for gradient-based sample guidance and few-step generation in discrete domains such as language modelling. The loss function directly optimises data compression and places no restrictions on the network architecture. In our experiments BFNs achieve competitive log-likelihoods for image modelling on dynamically binarized MNIST and CIFAR-10, and outperform all known discrete diffusion models on the text8 character-level language modelling task.

Large Language Models (LLMs) are rapidly becoming commodity components of larger software systems. This poses natural security and privacy problems: poisoned data retrieved from one component can change the model's behavior and compromise the entire system, including coercing the model to spread confidential data to untrusted components. One promising approach is to tackle this problem at the system level via dynamic information flow (aka taint) tracking. Unfortunately, the traditional approach of propagating the most restrictive input label to the output is too conservative for applications where LLMs operate on inputs retrieved from diverse sources. In this paper, we propose a novel, more permissive approach to propagate information flow labels through LLM queries. The key idea behind our approach is to propagate only the labels of the samples that were influential in generating the model output and to eliminate the labels of unnecessary input. We implement and investigate the effectiveness of two variations of this approach, based on (i) prompt-based retrieval augmentation, and (ii) a k-nearest-neighbors language model. We compare these with the baseline of an introspection-based influence estimator that directly asks the language model to predict the output label. The results obtained highlight the superiority of our prompt-based label propagator, which improves the label in more than 85% of the cases in an LLM agent setting. These findings underscore the practicality of permissive label propagation for retrieval augmentation.

Graph Neural Networks (GNNs) are popular models for graph learning problems. GNNs show strong empirical performance in many practical tasks. However, the theoretical properties have not been completely elucidated. In this paper, we investigate whether GNNs can exploit the graph structure from the perspective of the expressive power of GNNs. In our analysis, we consider graph generation processes that are controlled by hidden (or latent) node features, which contain all information about the graph structure. A typical example of this framework is kNN graphs constructed from the hidden features. In our main results, we show that GNNs can recover the hidden node features from the input graph alone, even when all node features, including the hidden features themselves and any indirect hints, are unavailable. GNNs can further use the recovered node features for downstream tasks. These results show that GNNs can fully exploit the graph structure by themselves, and in effect, GNNs can use both the hidden and explicit node features for downstream tasks. In the experiments, we confirm the validity of our results by showing that GNNs can accurately recover the hidden features using a GNN architecture built based on our theoretical analysis.

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements and bonds respectively. Although existing deep learning models perform remarkably well at predicting physicochemical properties and binding affinities, the generation of new molecules with optimized properties remains challenging. Inherently, most GNNs perform poorly in whole-graph representation due to the limitations of the message-passing paradigm. Furthermore, step-by-step graph generation frameworks that use reinforcement learning or other sequential processing can be slow and result in a high proportion of invalid molecules with substantial post-processing needed in order to satisfy the principles of stoichiometry. To address these issues, we propose a representation-first approach to molecular graph generation. We guide the latent representation of an autoencoder by capturing graph structure information with the geometric scattering transform and apply penalties that structure the representation also by molecular properties. We show that this highly structured latent space can be directly used for molecular graph generation by the use of a GAN. We demonstrate that our architecture learns meaningful representations of drug datasets and provides a platform for goal-directed drug synthesis.

Despite the impressive advancements of Large Language Models (LLMs) in generating text, they are often limited by the knowledge contained in the input and prone to producing inaccurate or hallucinated content. To tackle these issues, Retrieval-augmented Generation (RAG) is employed as an effective strategy to enhance the available knowledge base and anchor the responses in reality by pulling additional texts from external databases. In real-world applications, texts are often linked through entities within a graph, such as citations in academic papers or comments in social networks. This paper exploits these topological relationships to guide the retrieval process in RAG. Specifically, we explore two kinds of topological connections: proximity-based, focusing on closely connected nodes, and role-based, which looks at nodes sharing similar subgraph structures. Our empirical research confirms their relevance to text relationships, leading us to develop a Topology-aware Retrieval-augmented Generation framework. This framework includes a retrieval module that selects texts based on their topological relationships and an aggregation module that integrates these texts into prompts to stimulate LLMs for text generation. We have curated established text-attributed networks and conducted comprehensive experiments to validate the effectiveness of this framework, demonstrating its potential to enhance RAG with topological awareness.

Classifying patents by their relevance to the UN Sustainable Development Goals (SDGs) is crucial for tracking how innovation addresses global challenges. However, the absence of a large, labeled dataset limits the use of supervised learning. Existing methods, such as keyword searches, transfer learning, and citation-based heuristics, lack scalability and generalizability. This paper frames patent-to-SDG classification as a weak supervision problem, using citations from patents to SDG-tagged scientific publications (NPL citations) as a noisy initial signal. To address its sparsity and noise, we develop a composite labeling function (LF) that uses large language models (LLMs) to extract structured concepts, namely functions, solutions, and applications, from patents and SDG papers based on a patent ontology. Cross-domain similarity scores are computed and combined using a rank-based retrieval approach. The LF is calibrated via a custom positive-only loss that aligns with known NPL-SDG links without penalizing discovery of new SDG associations. The result is a silver-standard, soft multi-label dataset mapping patents to SDGs, enabling the training of effective multi-label regression models. We validate our approach through two complementary strategies: (1) internal validation against held-out NPL-based labels, where our method outperforms several baselines including transformer-based models, and zero-shot LLM; and (2) external validation using network modularity in patent citation, co-inventor, and co-applicant graphs, where our labels reveal greater thematic, cognitive, and organizational coherence than traditional technological classifications. These results show that weak supervision and semantic alignment can enhance SDG classification at scale.