DA-MoE: Addressing Depth-Sensitivity in Graph-Level Analysis through Mixture of Experts

Graph neural networks (GNNs) are gaining popularity for processing graph-structured data. In real-world scenarios, graph data within the same dataset can vary significantly in scale. This variability leads to depth-sensitivity, where the optimal depth of GNN layers depends on the scale of the graph data. Empirically, fewer layers are sufficient for message passing in smaller graphs, while larger graphs typically require deeper networks to capture long-range dependencies and global features. However, existing methods generally use a fixed number of GNN layers to generate representations for all graphs, overlooking the depth-sensitivity issue in graph structure data. To address this challenge, we propose the depth adaptive mixture of expert (DA-MoE) method, which incorporates two main improvements to GNN backbone: \textbf{1)} DA-MoE employs different GNN layers, each considered an expert with its own parameters. Such a design allows the model to flexibly aggregate information at different scales, effectively addressing the depth-sensitivity issue in graph data. \textbf{2)} DA-MoE utilizes GNN to capture the structural information instead of the linear projections in the gating network. Thus, the gating network enables the model to capture complex patterns and dependencies within the data. By leveraging these improvements, each expert in DA-MoE specifically learns distinct graph patterns at different scales. Furthermore, comprehensive experiments on the TU dataset and open graph benchmark (OGB) have shown that DA-MoE consistently surpasses existing baselines on various tasks, including graph, node, and link-level analyses. The code are available at \url{https://github.com/Celin-Yao/DA-MoE}.

Effective Instruction Parsing Plugin for Complex Logical Query Answering on Knowledge Graphs

Knowledge Graph Query Embedding (KGQE) aims to embed First-Order Logic (FOL) queries in a low-dimensional KG space for complex reasoning over incomplete KGs. To enhance the generalization of KGQE models, recent studies integrate various external information (such as entity types and relation context) to better capture the logical semantics of FOL queries. The whole process is commonly referred to as Query Pattern Learning (QPL). However, current QPL methods typically suffer from the pattern-entity alignment bias problem, leading to the learned defective query patterns limiting KGQE models' performance. To address this problem, we propose an effective Query Instruction Parsing Plugin (QIPP) that leverages the context awareness of Pre-trained Language Models (PLMs) to capture latent query patterns from code-like query instructions. Unlike the external information introduced by previous QPL methods, we first propose code-like instructions to express FOL queries in an alternative format. This format utilizes textual variables and nested tuples to convey the logical semantics within FOL queries, serving as raw materials for a PLM-based instruction encoder to obtain complete query patterns. Building on this, we design a query-guided instruction decoder to adapt query patterns to KGQE models. To further enhance QIPP's effectiveness across various KGQE models, we propose a query pattern injection mechanism based on compressed optimization boundaries and an adaptive normalization component, allowing KGQE models to utilize query patterns more efficiently. Extensive experiments demonstrate that our plug-and-play method improves the performance of eight basic KGQE models and outperforms two state-of-the-art QPL methods.

A Survey of Hallucination in Large Visual Language Models

The Large Visual Language Models (LVLMs) enhances user interaction and enriches user experience by integrating visual modality on the basis of the Large Language Models (LLMs). It has demonstrated their powerful information processing and generation capabilities. However, the existence of hallucinations has limited the potential and practical effectiveness of LVLM in various fields. Although lots of work has been devoted to the issue of hallucination mitigation and correction, there are few reviews to summary this issue. In this survey, we first introduce the background of LVLMs and hallucinations. Then, the structure of LVLMs and main causes of hallucination generation are introduced. Further, we summary recent works on hallucination correction and mitigation. In addition, the available hallucination evaluation benchmarks for LVLMs are presented from judgmental and generative perspectives. Finally, we suggest some future research directions to enhance the dependability and utility of LVLMs.

Text-Guided Multi-Property Molecular Optimization with a Diffusion Language Model

Molecular optimization (MO) is a crucial stage in drug discovery in which task-oriented generated molecules are optimized to meet practical industrial requirements. Existing mainstream MO approaches primarily utilize external property predictors to guide iterative property optimization. However, learning all molecular samples in the vast chemical space is unrealistic for predictors. As a result, errors and noise are inevitably introduced during property prediction due to the nature of approximation. This leads to discrepancy accumulation, generalization reduction and suboptimal molecular candidates. In this paper, we propose a text-guided multi-property molecular optimization method utilizing transformer-based diffusion language model (TransDLM). TransDLM leverages standardized chemical nomenclature as semantic representations of molecules and implicitly embeds property requirements into textual descriptions, thereby preventing error propagation during diffusion process. Guided by physically and chemically detailed textual descriptions, TransDLM samples and optimizes encoded source molecules, retaining core scaffolds of source molecules and ensuring structural similarities. Moreover, TransDLM enables simultaneous sampling of multiple molecules, making it ideal for scalable, efficient large-scale optimization through distributed computation on web platforms. Furthermore, our approach surpasses state-of-the-art methods in optimizing molecular structural similarity and enhancing chemical properties on the benchmark dataset. The code is available at: https://anonymous.4open.science/r/TransDLM-A901.

Towards Neural Scaling Laws for Time Series Foundation Models

Scaling laws offer valuable insights into the design of time series foundation models (TSFMs). However, previous research has largely focused on the scaling laws of TSFMs for in-distribution (ID) data, leaving their out-of-distribution (OOD) scaling behavior and the influence of model architectures less explored. In this work, we examine two common TSFM architectures, encoder-only and decoder-only Transformers, and investigate their scaling behavior on both ID and OOD data. These models are trained and evaluated across varying parameter counts, compute budgets, and dataset sizes. Our experiments reveal that the log-likelihood loss of TSFMs exhibits similar scaling behavior in both OOD and ID settings. We further compare the scaling properties across different architectures, incorporating two state-of-the-art TSFMs as case studies, showing that model architecture plays a significant role in scaling. The encoder-only Transformers demonstrate better scalability than the decoder-only Transformers, while the architectural enhancements in the two advanced TSFMs primarily improve ID performance but reduce OOD scalability. While scaling up TSFMs is expected to drive performance breakthroughs, the lack of a comprehensive understanding of TSFM scaling laws has hindered the development of a robust framework to guide model scaling. We fill this gap in this work by synthesizing our findings and providing practical guidelines for designing and scaling larger TSFMs with enhanced model capabilities.

Graph-constrained Reasoning: Faithful Reasoning on Knowledge Graphs with Large Language Models

Large language models (LLMs) have demonstrated impressive reasoning abilities, but they still struggle with faithful reasoning due to knowledge gaps and hallucinations. To address these issues, knowledge graphs (KGs) have been utilized to enhance LLM reasoning through their structured knowledge. However, existing KG-enhanced methods, either retrieval-based or agent-based, encounter difficulties in accurately retrieving knowledge and efficiently traversing KGs at scale. In this work, we introduce graph-constrained reasoning (GCR), a novel framework that bridges structured knowledge in KGs with unstructured reasoning in LLMs. To eliminate hallucinations, GCR ensures faithful KG-grounded reasoning by integrating KG structure into the LLM decoding process through KG-Trie, a trie-based index that encodes KG reasoning paths. KG-Trie constrains the decoding process, allowing LLMs to directly reason on graphs and generate faithful reasoning paths grounded in KGs. Additionally, GCR leverages a lightweight KG-specialized LLM for graph-constrained reasoning alongside a powerful general LLM for inductive reasoning over multiple reasoning paths, resulting in accurate reasoning with zero reasoning hallucination. Extensive experiments on several KGQA benchmarks demonstrate that GCR achieves state-of-the-art performance and exhibits strong zero-shot generalizability to unseen KGs without additional training.

Evaluating the effects of Data Sparsity on the Link-level Bicycling Volume Estimation: A Graph Convolutional Neural Network Approach

Accurate bicycling volume estimation is crucial for making informed decisions about future investments in bicycling infrastructure. Traditional link-level volume estimation models are effective for motorised traffic but face significant challenges when applied to the bicycling context because of sparse data and the intricate nature of bicycling mobility patterns. To the best of our knowledge, we present the first study to utilize a Graph Convolutional Network (GCN) architecture to model link-level bicycling volumes. We estimate the Annual Average Daily Bicycle (AADB) counts across the City of Melbourne, Australia using Strava Metro bicycling count data. To evaluate the effectiveness of the GCN model, we benchmark it against traditional machine learning models, such as linear regression, support vector machines, and random forest. Our results show that the GCN model performs better than these traditional models in predicting AADB counts, demonstrating its ability to capture the spatial dependencies inherent in bicycle traffic data. We further investigate how varying levels of data sparsity affect performance of the GCN architecture. The GCN architecture performs well and better up to 80% sparsity level, but its limitations become apparent as the data sparsity increases further, emphasizing the need for further research on handling extreme data sparsity in bicycling volume estimation. Our findings offer valuable insights for city planners aiming to improve bicycling infrastructure and promote sustainable transportation.

Unleash LLMs Potential for Recommendation by Coordinating Twin-Tower Dynamic Semantic Token Generator

Owing to the unprecedented capability in semantic understanding and logical reasoning, the pre-trained large language models (LLMs) have shown fantastic potential in developing the next-generation recommender systems (RSs). However, the static index paradigm adopted by current methods greatly restricts the utilization of LLMs capacity for recommendation, leading to not only the insufficient alignment between semantic and collaborative knowledge, but also the neglect of high-order user-item interaction patterns. In this paper, we propose Twin-Tower Dynamic Semantic Recommender (TTDS), the first generative RS which adopts dynamic semantic index paradigm, targeting at resolving the above problems simultaneously. To be more specific, we for the first time contrive a dynamic knowledge fusion framework which integrates a twin-tower semantic token generator into the LLM-based recommender, hierarchically allocating meaningful semantic index for items and users, and accordingly predicting the semantic index of target item. Furthermore, a dual-modality variational auto-encoder is proposed to facilitate multi-grained alignment between semantic and collaborative knowledge. Eventually, a series of novel tuning tasks specially customized for capturing high-order user-item interaction patterns are proposed to take advantages of user historical behavior. Extensive experiments across three public datasets demonstrate the superiority of the proposed methodology in developing LLM-based generative RSs. The proposed TTDS recommender achieves an average improvement of 19.41% in Hit-Rate and 20.84% in NDCG metric, compared with the leading baseline methods.

Large Language Models in Drug Discovery and Development: From Disease Mechanisms to Clinical Trials

The integration of Large Language Models (LLMs) into the drug discovery and development field marks a significant paradigm shift, offering novel methodologies for understanding disease mechanisms, facilitating drug discovery, and optimizing clinical trial processes. This review highlights the expanding role of LLMs in revolutionizing various stages of the drug development pipeline. We investigate how these advanced computational models can uncover target-disease linkage, interpret complex biomedical data, enhance drug molecule design, predict drug efficacy and safety profiles, and facilitate clinical trial processes. Our paper aims to provide a comprehensive overview for researchers and practitioners in computational biology, pharmacology, and AI4Science by offering insights into the potential transformative impact of LLMs on drug discovery and development.

Differentiating Choices via Commonality for Multiple-Choice Question Answering

Multiple-choice question answering (MCQA) becomes particularly challenging when all choices are relevant to the question and are semantically similar. Yet this setting of MCQA can potentially provide valuable clues for choosing the right answer. Existing models often rank each choice separately, overlooking the context provided by other choices. Specifically, they fail to leverage the semantic commonalities and nuances among the choices for reasoning. In this paper, we propose a novel MCQA model by differentiating choices through identifying and eliminating their commonality, called DCQA. Our model captures token-level attention of each choice to the question, and separates tokens of the question attended to by all the choices (i.e., commonalities) from those by individual choices (i.e., nuances). Using the nuances as refined contexts for the choices, our model can effectively differentiate choices with subtle differences and provide justifications for choosing the correct answer. We conduct comprehensive experiments across five commonly used MCQA benchmarks, demonstrating that DCQA consistently outperforms baseline models. Furthermore, our case study illustrates the effectiveness of the approach in directing the attention of the model to more differentiating features.