Graph Neural Networks (GNNs) have emerged as the predominant approach for learning over graph-structured data. However, most GNNs operate as black-box models and require post-hoc explanations, which may not suffice in high-stakes scenarios where transparency is crucial.In this paper, we present a GNN that is interpretable by design. Our model, Graph Neural Additive Network (GNAN), is a novel extension of the interpretable class of Generalized Additive Models, and can be visualized and fully understood by humans. GNAN is designed to be fully interpretable, offering both global and local explanations at the feature and graph levels through direct visualization of the model. These visualizations describe exactly how the model uses the relationships between the target variable, the features, and the graph. We demonstrate the intelligibility of GNANs in a series of examples on different tasks and datasets. In addition, we show that the accuracy of GNAN is on par with black-box GNNs, making it suitable for critical applications where transparency is essential, alongside high accuracy.

Despite the widespread adoption of Graph Neural Networks (GNNs), these models often incorporate off-the-shelf normalization layers like BatchNorm or InstanceNorm, which were not originally designed for GNNs. Consequently, these normalization layers may not effectively capture the unique characteristics of graph-structured data, potentially even weakening the expressive power of the overall architecture. While existing graph-specific normalization layers have been proposed, they often struggle to offer substantial and consistent benefits. In this paper, we propose GRANOLA, a novel graph-adaptive normalization layer. Unlike existing normalization layers, GRANOLA normalizes node features by adapting to the specific characteristics of the graph, particularly by generating expressive representations of its nodes, obtained by leveraging the propagation of Random Node Features (RNF) in the graph. We provide theoretical results that support our design choices as well as an extensive empirical evaluation demonstrating the superior performance of GRANOLA over existing normalization techniques. Furthermore, GRANOLA emerges as the top-performing method among all baselines in the same time complexity class of Message Passing Neural Networks (MPNNs).

Auto-regressive large language models (LLMs) show impressive capacities to solve many complex reasoning tasks while struggling with some simple logical reasoning tasks such as inverse search: when trained on ''$A \to B$'' (e.g., *Tom is the parent of John*), LLM fails to directly conclude ''$B \gets A$'' (e.g., *John is the child of Tom*) during inference even if the two sentences are semantically identical, which is known as the ''reversal curse''. In this paper, we theoretically analyze the reversal curse via the training dynamics of (stochastic) gradient descent for two auto-regressive models: (1) a bilinear model that can be viewed as a simplification of a one-layer transformer; (2) one-layer transformers under certain assumptions. Our analysis reveals that for both models, the reversal curse is a consequence of the (effective) model weights *asymmetry*, i.e., the increase of weights from a token $A$ to token $B$ during training does not necessarily cause the increase of the weights from $B$ to $A$, which is caused by the training dynamics under certain choice of loss function and the optimization space of model parameters. Moreover, our analysis can be naturally applied to other logical reasoning tasks such as chain-of-thought (COT), which provides a new perspective different from previous work that focuses on expressivity. Finally, we conduct experiments to validate our theory on multi-layer transformers under different settings.

Algorithms with (machine-learned) predictions is a powerful framework for combining traditional worst-case algorithms with modern machine learning. However, the vast majority of work in this space assumes that the prediction itself is non-probabilistic, even if it is generated by some stochastic process (such as a machine learning system). This is a poor fit for modern ML, particularly modern neural networks, which naturally generate a *distribution*. We initiate the study of algorithms with *distributional* predictions, where the prediction itself is a distribution. We focus on one of the simplest yet fundamental settings: binary search (or searching a sorted array).

Recently, token-based generation approaches have demonstrated their effectiveness in synthesizing visual content. As a representative example, non-autoregressive Transformers (NATs) can generate decent-quality images in just a few steps. NATs perform generation in a progressive manner, where the latent tokens of a resulting image are incrementally revealed step-by-step. At each step, the unrevealed image regions are padded with [MASK] tokens and inferred by NAT, with the most reliable predictions preserved as newly revealed, visible tokens. In this paper, we delve into understanding the mechanisms behind the effectiveness of NATs and uncover two important interaction patterns that naturally emerge from NAT's paradigm: Spatially (within a step), although [MASK] and visible tokens are processed uniformly by NATs, the interactions between them are highly asymmetric.

Video scene graph generation (VidSGG) has emerged as a transformative approach to capturing and interpreting the intricate relationships among objects and their temporal dynamics in video sequences. In this paper, we introduce the new AeroEye dataset that focuses on multi-object relationship modeling in aerial videos. Our AeroEye dataset features various drone scenes and includes a visually comprehensive and precise collection of predicates that capture the intricate relationships and spatial arrangements among objects. To this end, we propose the novel Cyclic Graph Transformer (CYCLO) approach that allows the model to capture both direct and long-range temporal dependencies by continuously updating the history of interactions in a circular manner. The proposed approach also allows one to handle sequences with inherent cyclical patterns and process object relationships in the correct sequential order. Therefore, it can effectively capture periodic and overlapping relationships while minimizing information loss. The extensive experiments on the AeroEye dataset demonstrate the effectiveness of the proposed CYCLO model, demonstrating its potential to perform scene understanding on drone videos. Finally, the CYCLO method consistently achieves State-of-the-Art (SOTA) results on two in-the-wild scene graph generation benchmarks, i.e., PVSG and ASPIRe.

Continual Pre-Training (CPT) on Large Language Models (LLMs) has been widely used to expand the model's fundamental understanding of specific downstream domains (e.g., math and code). For the CPT on domain-specific LLMs, one important question is how to choose the optimal mixture ratio between the general-corpus (e.g., Dolma, Slim-pajama) and the downstream domain-corpus. Existing methods usually adopt laborious human efforts by grid-searching on a set of mixture ratios, which require high GPU training consumption costs. Besides, we cannot guarantee the selected ratio is optimal for the specific domain. To address the limitations of existing methods, inspired by the Scaling Law for performance prediction, we propose to investigate the Scaling Law of the Domain-specific Continual Pre-Training (D-CPT Law) to decide the optimal mixture ratio with acceptable training costs for LLMs of different sizes. Specifically, by fitting the D-CPT Law, we can easily predict the general and downstream performance of arbitrary mixture ratios, model sizes, and dataset sizes using small-scale training costs on limited experiments. Moreover, we also extend our standard D-CPT Law on cross-domain settings and propose the Cross-Domain D-CPT Law to predict the D-CPT law of target domains, where very small training costs (about 1\% of the normal training costs) are needed for the target domains. Comprehensive experimental results on six downstream domains demonstrate the effectiveness and generalizability of our proposed D-CPT Law and Cross-Domain D-CPT Law.

Large language models (LLMs) have exhibited impressive performance in language comprehension and various reasoning tasks. However, their abilities in spatial reasoning, a crucial aspect of human cognition, remain relatively unexplored. Human possess a remarkable ability to create mental images of unseen objects and actions through a process known as the Mind's Eye, enabling the imagination of the unseen world. Inspired by this cognitive capacity, we propose Visualization-of-Thought (VoT) prompting. VoT aims to elicit spatial reasoning of LLMs by visualizing their reasoning traces, thereby guiding subsequent reasoning steps.

Data augmentation creates new data points by transforming the original ones for an reinforcement learning (RL) agent to learn from, which has been shown to be effective for the objective of improving data efficiency of RL for continuous control. Prior work towards this objective has been largely restricted to perturbation-based data augmentation where new data points are created by perturbing the original ones,which has been impressively effective for tasks where the RL agent observe control states as images with perturbations including random cropping, shifting, etc. This work focuses on state-based control, where the RL agent can directly observe raw kinematic and task features, and considers an alternative data augmentation applied to these features based on Euclidean symmetries under transformations like rotations. We show that the default state features used in exiting benchmark tasks that are based on joint configurations are not amenable to Euclidean transformations. We therefore advocate using state features based on configurations of the limbs (i.e., rigid bodies connected by joints) that instead provides rich augmented data under Euclidean transformations. With minimal hyperparameter tuning, we show this new Euclidean data augmentation strategy significantly improve both data efficiency and asymptotic performance of RL on a wide range of continuous control tasks.

Processing multidomain data defined on multiple graphs holds significant potential in various practical applications in computer science. However, current methods are mostly limited to discrete graph filtering operations. Tensorial partial differential equations on graphs (TPDEGs) provide a principled framework for modeling structured data across multiple interacting graphs, addressing the limitations of the existing discrete methodologies. In this paper, we introduce Continuous Product Graph Neural Networks (CITRUS) that emerge as a natural solution to the TPDEG. CITRUS leverages the separability of continuous heat kernels from Cartesian graph products to efficiently implement graph spectral decomposition. We conduct thorough theoretical analyses of the stability and over-smoothing properties of CITRUS in response to domain-specific graph perturbations and graph spectra effects on the performance. We evaluate CITRUS on well-known traffic and weather spatiotemporal forecasting datasets, demonstrating superior performance over existing approaches.