Hypergraphs are widely employed to represent complex higher-order relationships in real-world applications. Most hypergraph learning research focuses on node- or edge-level tasks. A practically relevant but more challenging task, edge-dependent node classification (ENC), is only recently proposed. In ENC, a node can have different labels across different hyperedges, which requires the modeling of node-hyperedge pairs instead of single nodes or hyperedges. Existing solutions for this task are based on message passing and model within-edge and within-node interactions as multi-input single-output functions. This brings three limitations: (1) non-adaptive representation size, (2) node/edge agnostic messages, and (3) insufficient interactions among nodes or hyperedges. To tackle these limitations, we develop CoNHD, a new solution based on hypergraph diffusion. Specifically, we first extend hypergraph diffusion using node-hyperedge co-representations. This extension explicitly models both within-edge and within-node interactions as multi-input multi-output functions using two equivariant diffusion operators. To avoid handcrafted regularization functions, we propose a neural implementation for the co-representation hypergraph diffusion process. Extensive experiments demonstrate the effectiveness and efficiency of the proposed CoNHD model.

We introduce graphcodes, a novel multi-scale summary of the topological properties of a dataset that is based on the well-established theory of persistent homology. Graphcodes handle datasets that are filtered along two real-valued scale parameters. Such multi-parameter topological summaries are usually based on complicated theoretical foundations and difficult to compute; in contrast, graphcodes yield an informative and interpretable summary and can be computed as efficient as one-parameter summaries. Moreover, a graphcode is simply an embedded graph and can therefore be readily integrated in machine learning pipelines using graph neural networks. We describe such a pipeline and demonstrate that graphcodes achieve better classification accuracy than state-of-the-art approaches on various datasets.

Temporal Knowledge Graph Reasoning (TKGR) is the process of utilizing temporal information to capture complex relations within a Temporal Knowledge Graph (TKG) to infer new knowledge. Conventional methods in TKGR typically depend on deep learning algorithms or temporal logical rules. However, deep learning-based TKGRs often lack interpretability, whereas rule-based TKGRs struggle to effectively learn temporal rules that capture temporal patterns. Recently, Large Language Models (LLMs) have demonstrated extensive knowledge and remarkable proficiency in temporal reasoning. Consequently, the employment of LLMs for Temporal Knowledge Graph Reasoning (TKGR) has sparked increasing interest among researchers. Nonetheless, LLMs are known to function as black boxes, making it challenging to comprehend their reasoning process. Additionally, due to the resource-intensive nature of fine-tuning, promptly updating LLMs to integrate evolving knowledge within TKGs for reasoning is impractical. To address these challenges, in this paper, we propose a Large Language Models-guided Dynamic Adaptation (LLM-DA) method for reasoning on TKGs. Specifically, LLM-DA harnesses the capabilities of LLMs to analyze historical data and extract temporal logical rules. These rules unveil temporal patterns and facilitate interpretable reasoning. To account for the evolving nature of TKGs, a dynamic adaptation strategy is proposed to update the LLM-generated rules with the latest events. This ensures that the extracted rules always incorporate the most recent knowledge and better generalize to the predictions on future events. Experimental results show that without the need of fine-tuning, LLM-DA significantly improves the accuracy of reasoning over several common datasets, providing a robust framework for TKGR tasks.

Matching objectives underpin the success of modern generative models and rely on constructing conditional paths that transform a source distribution into a target distribution. Despite being a fundamental building block, conditional paths have been designed principally under the assumption of Euclidean geometry, resulting in straight interpolations. However, this can be particularly restrictive for tasks such as trajectory inference, where straight paths might lie outside the data manifold, thus failing to capture the underlying dynamics giving rise to the observed marginals. In this paper, we propose Metric Flow Matching (MFM), a novel simulation-free framework for conditional flow matching where interpolants are approximate geodesics learned by minimizing the kinetic energy of a data-induced Riemannian metric. This way, the generative model matches vector fields on the data manifold, which corresponds to lower uncertainty and more meaningful interpolations. We prescribe general metrics to instantiate MFM, independent of the task, and test it on a suite of challenging problems including LiDAR navigation, unpaired image translation, and modeling cellular dynamics. We observe that MFM outperforms the Euclidean baselines, particularly achieving SOTA on single-cell trajectory prediction.

As Machine Learning (ML) models achieve unprecedented levels of performance, the XAI domain aims at making these models understandable by presenting end-users with intelligible explanations. Yet, some existing XAI approaches fail to meet expectations: several issues have been reported in the literature, generally pointing out either technical limitations or misinterpretations by users. In this paper, we argue that the resulting harms arise from a complex overlap of multiple failures in XAI, which existing ad-hoc studies fail to capture. This work therefore advocates for a holistic perspective, presenting a systematic investigation of limitations of current XAI methods and their impact on the interpretation of explanations. By distinguishing between system-specific and user-specific failures, we propose a typological framework that helps revealing the nuanced complexities of explanation failures. Leveraging this typology, we also discuss some research directions to help AI practitioners better understand the limitations of XAI systems and enhance the quality of ML explanations.

We generalize active learning to address real-world settings with concrete prediction targets where sampling is restricted to an accessible region of the domain, while prediction targets may lie outside this region. We analyze a family of decision rules that sample adaptively to minimize uncertainty about prediction targets. We are the first to show, under general regularity assumptions, that such decision rules converge uniformly to the smallest possible uncertainty obtainable from the accessible data. We demonstrate their strong sample efficiency in two key applications: Active few-shot fine-tuning of large neural networks and safe Bayesian optimization, where they improve significantly upon the state-of-the-art.

Next-generation (xG) wireless networks, with their complex and dynamic nature, present significant challenges to using traditional optimization techniques. Generative AI (GAI) emerges as a powerful tool due to its unique strengths. Unlike traditional optimization techniques and other machine learning methods, GAI excels at learning from real-world network data, capturing its intricacies. This enables safe, offline exploration of various configurations and generation of diverse, unseen scenarios, empowering proactive, data-driven exploration and optimization for xG networks. Additionally, GAI's scalability makes it ideal for large-scale xG networks. This paper surveys how GAI-based models unlock optimization opportunities in xG wireless networks. We begin by providing a review of GAI models and some of the major communication paradigms of xG (e.g., 6G) wireless networks. We then delve into exploring how GAI can be used to improve resource allocation and enhance overall network performance. Additionally, we briefly review the networking requirements for supporting GAI applications in xG wireless networks. The paper further discusses the key challenges and future research directions in leveraging GAI for network optimization. Finally, a case study demonstrates the application of a diffusion-based GAI model for load balancing, carrier aggregation, and backhauling optimization in non-terrestrial networks, a core technology of xG networks. This case study serves as a practical example of how the combination of reinforcement learning and GAI can be implemented to address real-world network optimization problems.

Recent advancements in image understanding have benefited from the extensive use of web image-text pairs. However, video understanding remains a challenge despite the availability of substantial web video-text data. This difficulty primarily arises from the inherent complexity of videos and the inefficient language supervision in recent web-collected video-text datasets. In this paper, we introduce Text-Only Pre-Alignment (TOPA), a novel approach to extend large language models (LLMs) for video understanding, without the need for pre-training on real video data. Specifically, we first employ an advanced LLM to automatically generate Textual Videos comprising continuous textual frames, along with corresponding annotations to simulate real video-text data. Then, these annotated textual videos are used to pre-align a language-only LLM with the video modality. To bridge the gap between textual and real videos, we employ the CLIP model as the feature extractor to align image and text modalities. During text-only pre-alignment, the continuous textual frames, encoded as a sequence of CLIP text features, are analogous to continuous CLIP image features, thus aligning the LLM with real video representation. Extensive experiments, including zero-shot evaluation and finetuning on various video understanding tasks, demonstrate that TOPA is an effective and efficient framework for aligning video content with LLMs. In particular, without training on any video data, the TOPA-Llama2-13B model achieves a Top-1 accuracy of 51.0% on the challenging long-form video understanding benchmark, Egoschema. This performance surpasses previous video-text pre-training approaches and proves competitive with recent GPT-3.5-based video agents.

The intersection of chemistry and Artificial Intelligence (AI) is an active area of research focused on accelerating scientific discovery. While using large language models (LLMs) with scientific modalities has shown potential, there are significant challenges to address, such as improving training efficiency and dealing with the out-of-distribution problem. Focussing on the task of automated language-molecule translation, we are the first to use state-of-the art (SOTA) human-centric optimisation algorithms in the cross-modal setting, successfully aligning cross-language-molecule modals. We empirically show that we can augment the capabilities of scientific LLMs without the need for extensive data or large models. We conduct experiments using only 10% of the available data to mitigate memorisation effects associated with training large models on extensive datasets. We achieve significant performance gains, surpassing the best benchmark model trained on extensive in-distribution data by a large margin and reach new SOTA levels. Additionally we are the first to propose employing non-linear fusion for mixing cross-modal LLMs which further boosts performance gains without increasing training costs or data needs. Finally, we introduce a fine-grained, domain-agnostic evaluation method to assess hallucination in LLMs and promote responsible use.

Quantization-aware training comes with a fundamental challenge: the derivative of quantization functions such as rounding are zero almost everywhere and nonexistent elsewhere. Various differentiable approximations of quantization functions have been proposed to address this issue. In this paper, we prove that a large class of weight gradient estimators is approximately equivalent with the straight through estimator (STE). Specifically, after swapping in the STE and adjusting both the weight initialization and the learning rate in SGD, the model will train in almost exactly the same way as it did with the original gradient estimator. Moreover, we show that for adaptive learning rate algorithms like Adam, the same result can be seen without any modifications to the weight initialization and learning rate. These results reduce the burden of hyperparameter tuning for practitioners of QAT, as they can now confidently choose the STE for gradient estimation and ignore more complex gradient estimators. We experimentally show that these results hold for both a small convolutional model trained on the MNIST dataset and for a ResNet50 model trained on ImageNet.