Teaching Molecular Dynamics to a Non-Autoregressive Ionic Transport Predictor

Unlike most static material properties widely studied in the machine learning literature, ionic transport properties are inherently dynamic, making their fast and accurate prediction from static atomic structures challenging. The current standard approach, molecular dynamics (MD) simulations, suffers from prohibitively high computational cost. Recent autoregressive learning-based MD acceleration methods requiring sequential inference remain slow and prone to error accumulation; in contrast, existing non-autoregressive material property prediction models are less accurate because they fail to exploit dynamics. Moreover, existing methods typically benefit from datasets either with or without atomic trajectories, but not both. To overcome these limitations, we propose a non-autoregressive learning framework based on auxiliary modality learning, which treats atomic trajectories as an auxiliary modality during training but does not require them at inference. This enables the predictor to learn dynamics without sequential inference while benefiting from both types of datasets. As a result, our framework achieves over 200 times speedup compared to autoregressive models on the dataset with atomic trajectories while substantially reducing prediction error relative to non-autoregressive benchmarks across both types of datasets. Our code is available at https://github.com/jykim-git/MD.

Semi-Supervised Neural Super-Resolution for Mesh-Based Simulations

Mesh-based simulations provide high-fidelity solutions to partial differential equations (PDEs), but achieving such accuracy typically requires fine meshes, leading to substantial computational overhead. Super-resolution techniques aim to mitigate this cost by reconstructing high-resolution (HR), high-fidelity solutions from low-cost, low-resolution (LR) counterparts. However, training neural networks for super-resolution often demands large amounts of expensive HR supervision data. To address this challenge, we propose SuperMeshNet, an HR data-efficient super-resolution framework for mesh-based simulations aided by message passing neural networks (MPNNs). At its core, SuperMeshNet introduces complementary learning, a semi-supervised approach that effectively leverages both 1) a small amount of paired LR-HR data and 2) abundant unpaired LR data via two jointly trained, complementary MPNN-based models. Additionally, our model is enriched by inductive biases, which are empirically shown to further improve super-resolution performance. Extensive experiments demonstrate that SuperMeshNet requires 90% less HR data to achieve even lower root mean square error (RMSE) than that of the fully supervised benchmark without the inductive biases. The source code and datasets are available at https://github.com/jykim-git/SuperMeshNet.git.

Hyperbolic Heterogeneous Graph Transformer

In heterogeneous graphs, we can observe complex structures such as tree-like or hierarchical structures. Recently, the hyperbolic space has been widely adopted in many studies to effectively learn these complex structures. Although these methods have demonstrated the advantages of the hyperbolic space in learning heterogeneous graphs, most existing methods still have several challenges. They rely heavily on tangent-space operations, which often lead to mapping distortions during frequent transitions. Moreover, their message-passing architectures mainly focus on local neighborhood information, making it difficult to capture global hierarchical structures and long-range dependencies between different types of nodes. To address these limitations, we propose Hyperbolic Heterogeneous Graph Transformer (HypHGT), which effectively and efficiently learns heterogeneous graph representations entirely within the hyperbolic space. Unlike previous message-passing based hyperbolic heterogeneous GNNs, HypHGT naturally captures both local and global dependencies through transformer-based architecture. Furthermore, the proposed relation-specific hyperbolic attention mechanism in HypHGT, which operates with linear time complexity, enables efficient computation while preserving the heterogeneous information across different relation types. This design allows HypHGT to effectively capture the complex structural properties and semantic information inherent in heterogeneous graphs. We conduct comprehensive experiments to evaluate the effectiveness and efficiency of HypHGT, and the results demonstrate that it consistently outperforms state-of-the-art methods in node classification task, with significantly reduced training time and memory usage.

Tokenize Once, Recommend Anywhere: Unified Item Tokenization for Multi-domain LLM-based Recommendation

Large language model (LLM)-based recommender systems have achieved high-quality performance by bridging the discrepancy between the item space and the language space through item tokenization. However, existing item tokenization methods typically require training separate models for each item domain, limiting generalization. Moreover, the diverse distributions and semantics across item domains make it difficult to construct a unified tokenization that preserves domain-specific information. To address these challenges, we propose UniTok, a Unified item Tokenization framework that integrates our own mixture-of-experts (MoE) architecture with a series of codebooks to convert items into discrete tokens, enabling scalable tokenization while preserving semantic information across multiple item domains. Specifically, items from different domains are first projected into a unified latent space through a shared encoder. They are then routed to domain-specific experts to capture the unique semantics, while a shared expert, which is always active, encodes common knowledge transferable across domains. Additionally, to mitigate semantic imbalance across domains, we present a mutual information calibration mechanism, which guides the model towards retaining similar levels of semantic information for each domain. Comprehensive experiments on wide-ranging real-world datasets demonstrate that the proposed UniTok framework is (a) highly effective: achieving up to 51.89% improvements over strong benchmarks, (b) theoretically sound: showing the analytical validity of our architectural design and optimization; and (c) highly generalizable: demonstrating robust performance across diverse domains without requiring per-domain retraining, a capability not supported by existing baselines.

Real-time prediction of breast cancer sites using deformation-aware graph neural network

Early diagnosis of breast cancer is crucial, enabling the establishment of appropriate treatment plans and markedly enhancing patient prognosis. While direct magnetic resonance imaging-guided biopsy demonstrates promising performance in detecting cancer lesions, its practical application is limited by prolonged procedure times and high costs. To overcome these issues, an indirect MRI-guided biopsy that allows the procedure to be performed outside of the MRI room has been proposed, but it still faces challenges in creating an accurate real-time deformable breast model. In our study, we tackled this issue by developing a graph neural network (GNN)-based model capable of accurately predicting deformed breast cancer sites in real time during biopsy procedures. An individual-specific finite element (FE) model was developed by incorporating magnetic resonance (MR) image-derived structural information of the breast and tumor to simulate deformation behaviors. A GNN model was then employed, designed to process surface displacement and distance-based graph data, enabling accurate prediction of overall tissue displacement, including the deformation of the tumor region. The model was validated using phantom and real patient datasets, achieving an accuracy within 0.2 millimeters (mm) for cancer node displacement (RMSE) and a dice similarity coefficient (DSC) of 0.977 for spatial overlap with actual cancerous regions. Additionally, the model enabled real-time inference and achieved a speed-up of over 4,000 times in computational cost compared to conventional FE simulations. The proposed deformation-aware GNN model offers a promising solution for real-time tumor displacement prediction in breast biopsy, with high accuracy and real-time capability. Its integration with clinical procedures could significantly enhance the precision and efficiency of breast cancer diagnosis.

Fine-Tuning Diffusion-Based Recommender Systems via Reinforcement Learning with Reward Function Optimization

Diffusion models recently emerged as a powerful paradigm for recommender systems, offering state-of-the-art performance by modeling the generative process of user-item interactions. However, training such models from scratch is both computationally expensive and yields diminishing returns once convergence is reached. To remedy these challenges, we propose ReFiT, a new framework that integrates Reinforcement learning (RL)-based Fine-Tuning into diffusion-based recommender systems. In contrast to prior RL approaches for diffusion models depending on external reward models, ReFiT adopts a task-aligned design: it formulates the denoising trajectory as a Markov decision process (MDP) and incorporates a collaborative signal-aware reward function that directly reflects recommendation quality. By tightly coupling the MDP structure with this reward signal, ReFiT empowers the RL agent to exploit high-order connectivity for fine-grained optimization, while avoiding the noisy or uninformative feedback common in naive reward designs. Leveraging policy gradient optimization, ReFiT maximizes exact log-likelihood of observed interactions, thereby enabling effective post hoc fine-tuning of diffusion recommenders. Comprehensive experiments on wide-ranging real-world datasets demonstrate that the proposed ReFiT framework (a) exhibits substantial performance gains over strong competitors (up to 36.3% on sequential recommendation), (b) demonstrates strong efficiency with linear complexity in the number of users or items, and (c) generalizes well across multiple diffusion-based recommendation scenarios. The source code and datasets are publicly available at https://anonymous.4open.science/r/ReFiT-4C60.

GraphCompliance: Aligning Policy and Context Graphs for LLM-Based Regulatory Compliance

Compliance at web scale poses practical challenges: each request may require a regulatory assessment. Regulatory texts (e.g., the General Data Protection Regulation, GDPR) are cross-referential and normative, while runtime contexts are expressed in unstructured natural language. This setting motivates us to align semantic information in unstructured text with the structured, normative elements of regulations. To this end, we introduce GraphCompliance, a framework that represents regulatory texts as a Policy Graph and runtime contexts as a Context Graph, and aligns them. In this formulation, the policy graph encodes normative structure and cross-references, whereas the context graph formalizes events as subject-action-object (SAO) and entity-relation triples. This alignment anchors the reasoning of a judge large language model (LLM) in structured information and helps reduce the burden of regulatory interpretation and event parsing, enabling a focus on the core reasoning step. In experiments on 300 GDPR-derived real-world scenarios spanning five evaluation tasks, GraphCompliance yields 4.1-7.2 percentage points (pp) higher micro-F1 than LLM-only and RAG baselines, with fewer under- and over-predictions, resulting in higher recall and lower false positive rates. Ablation studies indicate contributions from each graph component, suggesting that structured representations and a judge LLM are complementary for normative reasoning.

Training-Free Graph Filtering via Multimodal Feature Refinement for Extremely Fast Multimodal Recommendation

Multimodal recommender systems improve the performance of canonical recommender systems with no item features by utilizing diverse content types such as text, images, and videos, while alleviating inherent sparsity of user-item interactions and accelerating user engagement. However, current neural network-based models often incur significant computational overhead due to the complex training process required to learn and integrate information from multiple modalities. To overcome this limitation, we propose MultiModal-Graph Filtering (MM-GF), a training-free method based on the notion of graph filtering (GF) for efficient and accurate multimodal recommendations. Specifically, MM-GF first constructs multiple similarity graphs through nontrivial multimodal feature refinement such as robust scaling and vector shifting by addressing the heterogeneous characteristics across modalities. Then, MM-GF optimally fuses multimodal information using linear low-pass filters across different modalities. Extensive experiments on real-world benchmark datasets demonstrate that MM-GF not only improves recommendation accuracy by up to 13.35% compared to the best competitor but also dramatically reduces computational costs by achieving the runtime of less than 10 seconds.

Leveraging Member-Group Relations via Multi-View Graph Filtering for Effective Group Recommendation

Group recommendation aims at providing optimized recommendations tailored to diverse groups, enabling groups to enjoy appropriate items. On the other hand, most existing group recommendation methods are built upon deep neural network (DNN) architectures designed to capture the intricate relationships between member-level and group-level interactions. While these DNN-based approaches have proven their effectiveness, they require complex and expensive training procedures to incorporate group-level interactions in addition to member-level interactions. To overcome such limitations, we introduce Group-GF, a new approach for extremely fast recommendations of items to each group via multi-view graph filtering (GF) that offers a holistic view of complex member-group dynamics, without the need for costly model training. Specifically, in Group-GF, we first construct three item similarity graphs manifesting different viewpoints for GF. Then, we discover a distinct polynomial graph filter for each similarity graph and judiciously aggregate the three graph filters. Extensive experiments demonstrate the effectiveness of Group-GF in terms of significantly reducing runtime and achieving state-of-the-art recommendation accuracy.

Criteria-Aware Graph Filtering: Extremely Fast Yet Accurate Multi-Criteria Recommendation

Multi-criteria (MC) recommender systems, which utilize MC rating information for recommendation, are increasingly widespread in various e-commerce domains. However, the MC recommendation using training-based collaborative filtering, requiring consideration of multiple ratings compared to single-criterion counterparts, often poses practical challenges in achieving state-of-the-art performance along with scalable model training. To solve this problem, we propose CA-GF, a training-free MC recommendation method, which is built upon criteria-aware graph filtering for efficient yet accurate MC recommendations. Specifically, first, we construct an item-item similarity graph using an MC user-expansion graph. Next, we design CA-GF composed of the following key components, including 1) criterion-specific graph filtering where the optimal filter for each criterion is found using various types of polynomial low-pass filters and 2) criteria preference-infused aggregation where the smoothed signals from each criterion are aggregated. We demonstrate that CA-GF is (a) efficient: providing the computational efficiency, offering the extremely fast runtime of less than 0.2 seconds even on the largest benchmark dataset, (b) accurate: outperforming benchmark MC recommendation methods, achieving substantial accuracy gains up to 24% compared to the best competitor, and (c) interpretable: providing interpretations for the contribution of each criterion to the model prediction based on visualizations.