Chanyoung Park

Sungwon Kim, Juho Song, Seungmin Shin et al.

Deep learning surrogates for 3D Partial Differential Equations (PDEs) often fail to generalize across geometric transformations because they depend heavily on specific coordinate systems. While equivariant networks offer a solution, they typically rely on local operations in the spatial domain, making the global receptive field, which is essential for PDE dynamics, computationally expensive. Conversely, Fourier Neural Operators (FNOs) efficiently capture global interactions, yet establishing 3D equivariance within them remains impractical due to the prohibitive cost of spectral group convolutions. To bridge this gap, we introduce EqGINO, a geometrically robust framework that enforces isotropy in the spectral domain. By design, EqGINO guarantees exact equivariance to the discrete symmetries inherent to the discretized computational domain. Beyond this discrete guarantee, our structural prior enables effective generalization to arbitrary continuous orientations even with a limited number of SE(3)-transformed training samples. Consequently, our method robustly models coordinate-invariant physical laws on complex irregular 3D geometries. Our code is available at https://github.com/sung-won-kim/EqGINO

Sukwon Yun, Kibum Kim, Kanghoon Yoon et al.

Existing Graph Neural Networks (GNNs) usually assume a balanced situation where both the class distribution and the node degree distribution are balanced. However, in real-world situations, we often encounter cases where a few classes (i.e., head class) dominate other classes (i.e., tail class) as well as in the node degree perspective, and thus naively applying existing GNNs eventually fall short of generalizing to the tail cases. Although recent studies proposed methods to handle long-tail situations on graphs, they only focus on either the class long-tailedness or the degree long-tailedness. In this paper, we propose a novel framework for training GNNs, called Long-Tail Experts for Graphs (LTE4G), which jointly considers the class long-tailedness, and the degree long-tailedness for node classification. The core idea is to assign an expert GNN model to each subset of nodes that are split in a balanced manner considering both the class and degree long-tailedness. After having trained an expert for each balanced subset, we adopt knowledge distillation to obtain two class-wise students, i.e., Head class student and Tail class student, each of which is responsible for classifying nodes in the head classes and tail classes, respectively. We demonstrate that LTE4G outperforms a wide range of state-of-the-art methods in node classification evaluated on both manual and natural imbalanced graphs. The source code of LTE4G can be found at https://github.com/SukwonYun/LTE4G.

Sein Kim, Namkyeong Lee, Junseok Lee et al.

Routine clinical visits of a patient produce not only image data, but also non-image data containing clinical information regarding the patient, i.e., medical data is multi-modal in nature. Such heterogeneous modalities offer different and complementary perspectives on the same patient, resulting in more accurate clinical decisions when they are properly combined. However, despite its significance, how to effectively fuse the multi-modal medical data into a unified framework has received relatively little attention. In this paper, we propose an effective graph-based framework called HetMed (Heterogeneous Graph Learning for Multi-modal Medical Data Analysis) for fusing the multi-modal medical data. Specifically, we construct a multiplex network that incorporates multiple types of non-image features of patients to capture the complex relationship between patients in a systematic way, which leads to more accurate clinical decisions. Extensive experiments on various real-world datasets demonstrate the superiority and practicality of HetMed. The source code for HetMed is available at https://github.com/Sein-Kim/Multimodal-Medical.

Namkyeong Lee, Dongmin Hyun, Gyoung S. Na et al.

Molecular relational learning, whose goal is to learn the interaction behavior between molecular pairs, got a surge of interest in molecular sciences due to its wide range of applications. Recently, graph neural networks have recently shown great success in molecular relational learning by modeling a molecule as a graph structure, and considering atom-level interactions between two molecules. Despite their success, existing molecular relational learning methods tend to overlook the nature of chemistry, i.e., a chemical compound is composed of multiple substructures such as functional groups that cause distinctive chemical reactions. In this work, we propose a novel relational learning framework, called CGIB, that predicts the interaction behavior between a pair of graphs by detecting core subgraphs therein. The main idea is, given a pair of graphs, to find a subgraph from a graph that contains the minimal sufficient information regarding the task at hand conditioned on the paired graph based on the principle of conditional graph information bottleneck. We argue that our proposed method mimics the nature of chemical reactions, i.e., the core substructure of a molecule varies depending on which other molecule it interacts with. Extensive experiments on various tasks with real-world datasets demonstrate the superiority of CGIB over state-of-the-art baselines. Our code is available at https://github.com/Namkyeong/CGIB.

Dongmin Hyun, Chanyoung Park, Junsu Cho et al.

Sequential recommender systems have shown effective suggestions by capturing users' interest drift. There have been two groups of existing sequential models: user- and item-centric models. The user-centric models capture personalized interest drift based on each user's sequential consumption history, but do not explicitly consider whether users' interest in items sustains beyond the training time, i.e., interest sustainability. On the other hand, the item-centric models consider whether users' general interest sustains after the training time, but it is not personalized. In this work, we propose a recommender system taking advantages of the models in both categories. Our proposed model captures personalized interest sustainability, indicating whether each user's interest in items will sustain beyond the training time or not. We first formulate a task that requires to predict which items each user will consume in the recent period of the training time based on users' consumption history. We then propose simple yet effective schemes to augment users' sparse consumption history. Extensive experiments show that the proposed model outperforms 10 baseline models on 11 real-world datasets. The codes are available at https://github.com/dmhyun/PERIS.

Namkyeong Lee, Dongmin Hyun, Junseok Lee et al.

Over the past few years, graph representation learning (GRL) has been a powerful strategy for analyzing graph-structured data. Recently, GRL methods have shown promising results by adopting self-supervised learning methods developed for learning representations of images. Despite their success, existing GRL methods tend to overlook an inherent distinction between images and graphs, i.e., images are assumed to be independently and identically distributed, whereas graphs exhibit relational information among data instances, i.e., nodes. To fully benefit from the relational information inherent in the graph-structured data, we propose a novel GRL method, called RGRL, that learns from the relational information generated from the graph itself. RGRL learns node representations such that the relationship among nodes is invariant to augmentations, i.e., augmentation-invariant relationship, which allows the node representations to vary as long as the relationship among the nodes is preserved. By considering the relationship among nodes in both global and local perspectives, RGRL overcomes limitations of previous contrastive and non-contrastive methods, and achieves the best of both worlds. Extensive experiments on fourteen benchmark datasets over various downstream tasks demonstrate the superiority of RGRL over state-of-the-art baselines. The source code for RGRL is available at https://github.com/Namkyeong/RGRL.

Junseok Lee, Yunhak Oh, Yeonjun In et al.

Despite the success of Graph Neural Networks (GNNs) on various applications, GNNs encounter significant performance degradation when the amount of supervision signals, i.e., number of labeled nodes, is limited, which is expected as GNNs are trained solely based on the supervision obtained from the labeled nodes. On the other hand,recent self-supervised learning paradigm aims to train GNNs by solving pretext tasks that do not require any labeled nodes, and it has shown to even outperform GNNs trained with few labeled nodes. However, a major drawback of self-supervised methods is that they fall short of learning class discriminative node representations since no labeled information is utilized during training. To this end, we propose a novel semi-supervised method for graphs, GraFN, that leverages few labeled nodes to ensure nodes that belong to the same class to be grouped together, thereby achieving the best of both worlds of semi-supervised and self-supervised methods. Specifically, GraFN randomly samples support nodes from labeled nodes and anchor nodes from the entire graph. Then, it minimizes the difference between two predicted class distributions that are non-parametrically assigned by anchor-supports similarity from two differently augmented graphs. We experimentally show that GraFN surpasses both the semi-supervised and self-supervised methods in terms of node classification on real-world graphs. The source code for GraFN is available at https://github.com/Junseok0207/GraFN.

Namkyeong Lee, Heewoong Noh, Gyoung S. Na et al.

Machine learning (ML) has seen promising developments in materials science, yet its efficacy largely depends on detailed crystal structural data, which are often complex and hard to obtain, limiting their applicability in real-world material synthesis processes. An alternative, using compositional descriptors, offers a simpler approach by indicating the elemental ratios of compounds without detailed structural insights. However, accurately representing materials solely with compositional descriptors presents challenges due to polymorphism, where a single composition can correspond to various structural arrangements, creating ambiguities in its representation. To this end, we introduce PCRL, a novel approach that employs probabilistic modeling of composition to capture the diverse polymorphs from available structural information. Extensive evaluations on sixteen datasets demonstrate the effectiveness of PCRL in learning compositional representation, and our analysis highlights its potential applicability of PCRL in material discovery. The source code for PCRL is available at https://github.com/Namkyeong/PCRL.

Yeonjun In, Kanghoon Yoon, Chanyoung Park

Recent works demonstrate that GNN models are vulnerable to adversarial attacks, which refer to imperceptible perturbation on the graph structure and node features. Among various GNN models, graph contrastive learning (GCL) based methods specifically suffer from adversarial attacks due to their inherent design that highly depends on the self-supervision signals derived from the original graph, which however already contains noise when the graph is attacked. To achieve adversarial robustness against such attacks, existing methods adopt adversarial training (AT) to the GCL framework, which considers the attacked graph as an augmentation under the GCL framework. However, we find that existing adversarially trained GCL methods achieve robustness at the expense of not being able to preserve the node feature similarity. In this paper, we propose a similarity-preserving adversarial graph contrastive learning (SP-AGCL) framework that contrasts the clean graph with two auxiliary views of different properties (i.e., the node similarity-preserving view and the adversarial view). Extensive experiments demonstrate that SP-AGCL achieves a competitive performance on several downstream tasks, and shows its effectiveness in various scenarios, e.g., a network with adversarial attacks, noisy labels, and heterophilous neighbors. Our code is available at https://github.com/yeonjun-in/torch-SP-AGCL.

Junghoon Kim, Yeonjun In, Kanghoon Yoon et al.

Unsupervised GAD methods assume the lack of anomaly labels, i.e., whether a node is anomalous or not. One common observation we made from previous unsupervised methods is that they not only assume the absence of such anomaly labels, but also the absence of class labels (the class a node belongs to used in a general node classification task). In this work, we study the utility of class labels for unsupervised GAD; in particular, how they enhance the detection of structural anomalies. To this end, we propose a Class Label-aware Graph Anomaly Detection framework (CLAD) that utilizes a limited amount of labeled nodes to enhance the performance of unsupervised GAD. Extensive experiments on ten datasets demonstrate the superior performance of CLAD in comparison to existing unsupervised GAD methods, even in the absence of ground-truth class label information. The source code for CLAD is available at \url{https://github.com/jhkim611/CLAD}.

Sein Kim, Namkyeong Lee, Donghyun Kim et al.

User modeling, which learns to represent users into a low-dimensional representation space based on their past behaviors, got a surge of interest from the industry for providing personalized services to users. Previous efforts in user modeling mainly focus on learning a task-specific user representation that is designed for a single task. However, since learning task-specific user representations for every task is infeasible, recent studies introduce the concept of universal user representation, which is a more generalized representation of a user that is relevant to a variety of tasks. Despite their effectiveness, existing approaches for learning universal user representations are impractical in real-world applications due to the data requirement, catastrophic forgetting and the limited learning capability for continually added tasks. In this paper, we propose a novel continual user representation learning method, called TERACON, whose learning capability is not limited as the number of learned tasks increases while capturing the relationship between the tasks. The main idea is to introduce an embedding for each task, i.e., task embedding, which is utilized to generate task-specific soft masks that not only allow the entire model parameters to be updated until the end of training sequence, but also facilitate the relationship between the tasks to be captured. Moreover, we introduce a novel knowledge retention module with pseudo-labeling strategy that successfully alleviates the long-standing problem of continual learning, i.e., catastrophic forgetting. Extensive experiments on public and proprietary real-world datasets demonstrate the superiority and practicality of TERACON. Our code is available at https://github.com/Sein-Kim/TERACON.

Namkyeong Lee, Heewoong Noh, Sungwon Kim et al.

The density of states (DOS) is a spectral property of materials, which provides fundamental insights on various characteristics of materials. In this paper, we propose a model to predict the DOS by reflecting the nature of DOS: DOS determines the general distribution of states as a function of energy. Specifically, we integrate the heterogeneous information obtained from the crystal structure and the energies via multi-modal transformer, thereby modeling the complex relationships between the atoms in the crystal structure, and various energy levels. Extensive experiments on two types of DOS, i.e., Phonon DOS and Electron DOS, with various real-world scenarios demonstrate the superiority of DOSTransformer. The source code for DOSTransformer is available at https://github.com/HeewoongNoh/DOSTransformer.

Qi Zhu, Chao Zhang, Chanyoung Park et al. · tsinghua

Graph Neural Networks (GNNs) are de facto node classification models in graph structured data. However, during testing-time, these algorithms assume no data shift, i.e., $\Pr_\text{train}(X,Y) = \Pr_\text{test}(X,Y)$. Domain adaption methods can be adopted for data shift, yet most of them are designed to only encourage similar feature distribution between source and target data. Conditional shift on classes can still affect such adaption. Fortunately, graph yields graph homophily across different data distributions. In response, we propose Shift-Robust Node Classification (SRNC) to address these limitations. We introduce an unsupervised cluster GNN on target graph to group the similar nodes by graph homophily. An adversarial loss with label information on source graph is used upon clustering objective. Then a shift-robust classifier is optimized on training graph and adversarial samples on target graph, which are generated by cluster GNN. We conduct experiments on both open-set shift and representation-shift, which demonstrates the superior accuracy of SRNC on generalizing to test graph with data shift. SRNC is consistently better than previous SoTA domain adaption algorithm on graph that progressively use model predictions on target graph for training.

Junghurn Kim, Sukwon Yun, Chanyoung Park

Existing studies for applying the mixup technique on graphs mainly focus on graph classification tasks, while the research in node classification is still under-explored. In this paper, we propose a novel mixup augmentation for node classification called Structural Mixup (S-Mixup). The core idea is to take into account the structural information while mixing nodes. Specifically, S-Mixup obtains pseudo-labels for unlabeled nodes in a graph along with their prediction confidence via a Graph Neural Network (GNN) classifier. These serve as the criteria for the composition of the mixup pool for both inter and intra-class mixups. Furthermore, we utilize the edge gradient obtained from the GNN training and propose a gradient-based edge selection strategy for selecting edges to be attached to the nodes generated by the mixup. Through extensive experiments on real-world benchmark datasets, we demonstrate the effectiveness of S-Mixup evaluated on the node classification task. We observe that S-Mixup enhances the robustness and generalization performance of GNNs, especially in heterophilous situations. The source code of S-Mixup can be found at \url{https://github.com/SukwonYun/S-Mixup}

Namkyeong Lee, Heewoong Noh, Sungwon Kim et al.

The density of states (DOS) is a spectral property of crystalline materials, which provides fundamental insights into various characteristics of the materials. While previous works mainly focus on obtaining high-quality representations of crystalline materials for DOS prediction, we focus on predicting the DOS from the obtained representations by reflecting the nature of DOS: DOS determines the general distribution of states as a function of energy. That is, DOS is not solely determined by the crystalline material but also by the energy levels, which has been neglected in previous works. In this paper, we propose to integrate heterogeneous information obtained from the crystalline materials and the energies via a multi-modal transformer, thereby modeling the complex relationships between the atoms in the crystalline materials and various energy levels for DOS prediction. Moreover, we propose to utilize prompts to guide the model to learn the crystal structural system-specific interactions between crystalline materials and energies. Extensive experiments on two types of DOS, i.e., Phonon DOS and Electron DOS, with various real-world scenarios demonstrate the superiority of DOSTransformer. The source code for DOSTransformer is available at https://github.com/HeewoongNoh/DOSTransformer.

Jihyeong Jung, Sangwoo Seo, Sungwon Kim et al.

We propose Unsupervised Episode Generation method called Neighbors as Queries (NaQ) to solve the Few-Shot Node-Classification (FSNC) task by unsupervised Graph Meta-learning. Doing so enables full utilization of the information of all nodes in a graph, which is not possible in current supervised meta-learning methods for FSNC due to the label-scarcity problem. In addition, unlike unsupervised Graph Contrastive Learning (GCL) methods that overlook the downstream task to be solved at the training phase resulting in vulnerability to class imbalance of a graph, we adopt the episodic learning framework that allows the model to be aware of the downstream task format, i.e., FSNC. The proposed NaQ is a simple but effective unsupervised episode generation method that randomly samples nodes from a graph to make a support set, followed by similarity-based sampling of nodes to make the corresponding query set. Since NaQ is model-agnostic, any existing supervised graph meta-learning methods can be trained in an unsupervised manner, while not sacrificing much of their performance or sometimes even improving them. Extensive experimental results demonstrate the effectiveness of our proposed unsupervised episode generation method for graph meta-learning towards the FSNC task. Our code is available at: https://github.com/JhngJng/NaQ-PyTorch.

Sukwon Yun, Jie Peng, Alexandro E. Trevino et al.

Recent advancements in graph-based approaches for multiplexed immunofluorescence (mIF) images have significantly propelled the field forward, offering deeper insights into patient-level phenotyping. However, current graph-based methodologies encounter two primary challenges: (1) Cellular Heterogeneity, where existing approaches fail to adequately address the inductive biases inherent in graphs, particularly the homophily characteristic observed in cellular connectivity and; (2) Scalability, where handling cellular graphs from high-dimensional images faces difficulties in managing a high number of cells. To overcome these limitations, we introduce Mew, a novel framework designed to efficiently process mIF images through the lens of multiplex network. Mew innovatively constructs a multiplex network comprising two distinct layers: a Voronoi network for geometric information and a Cell-type network for capturing cell-wise homogeneity. This framework equips a scalable and efficient Graph Neural Network (GNN), capable of processing the entire graph during training. Furthermore, Mew integrates an interpretable attention module that autonomously identifies relevant layers for image classification. Extensive experiments on a real-world patient dataset from various institutions highlight Mew's remarkable efficacy and efficiency, marking a significant advancement in mIF image analysis. The source code of Mew can be found here: \url{https://github.com/UNITES-Lab/Mew}

Namkyeong Lee, Siddhartha Laghuvarapu, Chanyoung Park et al.

Recently, there has been a growing interest among researchers in understanding molecules and their textual descriptions through molecule language models (MoLM). However, despite some early promising developments, the advancement of MoLM still trails significantly behind that of vision language models (VLM). This is because unique challenges exist apart from VLM in the field of MoLM due to 1) a limited amount of molecule-text paired data and 2) missing expertise that occurred due to the specialized areas of focus among the experts. To this end, we propose AMOLE, which 1) augments molecule-text pairs with structural similarity preserving loss, and 2) transfers the expertise between the molecules. Specifically, AMOLE enriches molecule-text pairs by sharing descriptions among structurally similar molecules with a novel structural similarity preserving loss. Moreover, we propose an expertise reconstruction loss to transfer knowledge from molecules that have extensive expertise to those with less expertise. Extensive experiments on various downstream tasks demonstrate the superiority of AMOLE in comprehending molecules and their descriptions, highlighting its potential for application in real-world drug discovery. The source code for AMOLE is available at https://github.com/Namkyeong/AMOLE.

Hyunjin Hwang, Seungwoo Lee, Chanyoung Park et al.

Hypergraphs (i.e., sets of hyperedges) naturally represent group relations (e.g., researchers co-authoring a paper and ingredients used together in a recipe), each of which corresponds to a hyperedge (i.e., a subset of nodes). Predicting future or missing hyperedges bears significant implications for many applications (e.g., collaboration and recipe recommendation). What makes hyperedge prediction particularly challenging is the vast number of non-hyperedge subsets, which grows exponentially with the number of nodes. Since it is prohibitive to use all of them as negative examples for model training, it is inevitable to sample a very small portion of them, and to this end, heuristic sampling schemes have been employed. However, trained models suffer from poor generalization capability for examples of different natures. In this paper, we propose AHP, an adversarial training-based hyperedge-prediction method. It learns to sample negative examples without relying on any heuristic schemes. Using six real hypergraphs, we show that AHP generalizes better to negative examples of various natures. It yields up to 28.2% higher AUROC than the best existing methods and often even outperforms its variants with sampling schemes tailored to test sets.

Chanyoung Park, Soohyun Park, Soyi Jung et al.

This paper addresses a novel multi-agent deep reinforcement learning (MADRL)-based positioning algorithm for multiple unmanned aerial vehicles (UAVs) collaboration (i.e., UAVs work as mobile base stations). The primary objective of the proposed algorithm is to establish dependable mobile access networks for cellular vehicle-to-everything (C-V2X) communication, thereby facilitating the realization of high-quality intelligent transportation systems (ITS). The reliable mobile access services can be achieved in following two ways, i.e., i) energy-efficient UAV operation and ii) reliable wireless communication services. For energy-efficient UAV operation, the reward of our proposed MADRL algorithm contains the features for UAV energy consumption models in order to realize efficient operations. Furthermore, for reliable wireless communication services, the quality of service (QoS) requirements of individual users are considered as a part of rewards and 60GHz mmWave radio is used for mobile access. This paper considers the 60GHz mmWave access for utilizing the benefits of i) ultra-wide-bandwidth for multi-Gbps high-speed communications and ii) high-directional communications for spatial reuse that is obviously good for densely deployed users. Lastly, the comprehensive and data-intensive performance evaluation of the proposed MADRL-based algorithm for multi-UAV positioning is conducted in this paper. The results of these evaluations demonstrate that the proposed algorithm outperforms other existing algorithms.

Kanghoon Yoon, Kibum Kim, Jinyoung Moon et al.

Recent scene graph generation (SGG) frameworks have focused on learning complex relationships among multiple objects in an image. Thanks to the nature of the message passing neural network (MPNN) that models high-order interactions between objects and their neighboring objects, they are dominant representation learning modules for SGG. However, existing MPNN-based frameworks assume the scene graph as a homogeneous graph, which restricts the context-awareness of visual relations between objects. That is, they overlook the fact that the relations tend to be highly dependent on the objects with which the relations are associated. In this paper, we propose an unbiased heterogeneous scene graph generation (HetSGG) framework that captures relation-aware context using message passing neural networks. We devise a novel message passing layer, called relation-aware message passing neural network (RMP), that aggregates the contextual information of an image considering the predicate type between objects. Our extensive evaluations demonstrate that HetSGG outperforms state-of-the-art methods, especially outperforming on tail predicate classes.

Dongmin Hyun, Xiting Wang, Chanyoung Park et al.

Sentence summarization shortens given texts while maintaining core contents of the texts. Unsupervised approaches have been studied to summarize texts without human-written summaries. However, recent unsupervised models are extractive, which remove words from texts and thus they are less flexible than abstractive summarization. In this work, we devise an abstractive model based on reinforcement learning without ground-truth summaries. We formulate the unsupervised summarization based on the Markov decision process with rewards representing the summary quality. To further enhance the summary quality, we develop a multi-summary learning mechanism that generates multiple summaries with varying lengths for a given text, while making the summaries mutually enhance each other. Experimental results show that the proposed model substantially outperforms both abstractive and extractive models, yet frequently generating new words not contained in input texts.

Kibum Kim, Dongmin Hyun, Sukwon Yun et al.

The long-tailed problem is a long-standing challenge in Sequential Recommender Systems (SRS) in which the problem exists in terms of both users and items. While many existing studies address the long-tailed problem in SRS, they only focus on either the user or item perspective. However, we discover that the long-tailed user and item problems exist at the same time, and considering only either one of them leads to sub-optimal performance of the other one. In this paper, we propose a novel framework for SRS, called Mutual Enhancement of Long-Tailed user and item (MELT), that jointly alleviates the long-tailed problem in the perspectives of both users and items. MELT consists of bilateral branches each of which is responsible for long-tailed users and items, respectively, and the branches are trained to mutually enhance each other, which is trained effectively by a curriculum learning-based training. MELT is model-agnostic in that it can be seamlessly integrated with existing SRS models. Extensive experiments on eight datasets demonstrate the benefit of alleviating the long-tailed problems in terms of both users and items even without sacrificing the performance of head users and items, which has not been achieved by existing methods. To the best of our knowledge, MELT is the first work that jointly alleviates the long-tailed user and item problems in SRS.

Baoyu Jing, Yuchen Yan, Kaize Ding et al.

A fundamental challenge of bipartite graph representation learning is how to extract informative node embeddings. Self-Supervised Learning (SSL) is a promising paradigm to address this challenge. Most recent bipartite graph SSL methods are based on contrastive learning which learns embeddings by discriminating positive and negative node pairs. Contrastive learning usually requires a large number of negative node pairs, which could lead to computational burden and semantic errors. In this paper, we introduce a novel synergistic representation learning model (STERLING) to learn node embeddings without negative node pairs. STERLING preserves the unique local and global synergies in bipartite graphs. The local synergies are captured by maximizing the similarity of the inter-type and intra-type positive node pairs, and the global synergies are captured by maximizing the mutual information of co-clusters. Theoretical analysis demonstrates that STERLING could improve the connectivity between different node types in the embedding space. Extensive empirical evaluation on various benchmark datasets and tasks demonstrates the effectiveness of STERLING for extracting node embeddings.

Chanyoung Park, Won Joon Yun, Jae Pyoung Kim et al.

This paper proposes a novel algorithm, named quantum multi-agent actor-critic networks (QMACN) for autonomously constructing a robust mobile access system employing multiple unmanned aerial vehicles (UAVs). In the context of facilitating collaboration among multiple unmanned aerial vehicles (UAVs), the application of multi-agent reinforcement learning (MARL) techniques is regarded as a promising approach. These methods enable UAVs to learn collectively, optimizing their actions within a shared environment, ultimately leading to more efficient cooperative behavior. Furthermore, the principles of a quantum computing (QC) are employed in our study to enhance the training process and inference capabilities of the UAVs involved. By leveraging the unique computational advantages of quantum computing, our approach aims to boost the overall effectiveness of the UAV system. However, employing a QC introduces scalability challenges due to the near intermediate-scale quantum (NISQ) limitation associated with qubit usage. The proposed algorithm addresses this issue by implementing a quantum centralized critic, effectively mitigating the constraints imposed by NISQ limitations. Additionally, the advantages of the QMACN with performance improvements in terms of training speed and wireless service quality are verified via various data-intensive evaluations. Furthermore, this paper validates that a noise injection scheme can be used for handling environmental uncertainties in order to realize robust mobile access.

Ju-Hyung Lee, Chanyoung Park, Soohyun Park et al.

This study presents a novel deep reinforcement learning (DRL)-based handover (HO) protocol, called DHO, specifically designed to address the persistent challenge of long propagation delays in low-Earth orbit (LEO) satellite networks' HO procedures. DHO skips the Measurement Report (MR) in the HO procedure by leveraging its predictive capabilities after being trained with a pre-determined LEO satellite orbital pattern. This simplification eliminates the propagation delay incurred during the MR phase, while still providing effective HO decisions. The proposed DHO outperforms the legacy HO protocol across diverse network conditions in terms of access delay, collision rate, and handover success rate, demonstrating the practical applicability of DHO in real-world networks. Furthermore, the study examines the trade-off between access delay and collision rate and also evaluates the training performance and convergence of DHO using various DRL algorithms.

Gyoung S. Na, Chanyoung Park

Various representation learning methods for molecular structures have been devised to accelerate data-driven chemistry. However, the representation capabilities of existing methods are essentially limited to atom-level information, which is not sufficient to describe real-world molecular physics. Although electron-level information can provide fundamental knowledge about chemical compounds beyond the atom-level information, obtaining the electron-level information in real-world molecules is computationally impractical and sometimes infeasible. We propose a method for learning electron-informed molecular representations without additional computation costs by transferring readily accessible electron-level information about small molecules to large molecules of our interest. The proposed method achieved state-of-the-art prediction accuracy on extensive benchmark datasets containing experimentally observed molecular physics. The source code for HEDMoL is available at https://github.com/ngs00/HEDMoL.

Soohyun Park, Jae Pyoung Kim, Chanyoung Park et al.

For Industry 4.0 Revolution, cooperative autonomous mobility systems are widely used based on multi-agent reinforcement learning (MARL). However, the MARL-based algorithms suffer from huge parameter utilization and convergence difficulties with many agents. To tackle these problems, a quantum MARL (QMARL) algorithm based on the concept of actor-critic network is proposed, which is beneficial in terms of scalability, to deal with the limitations in the noisy intermediate-scale quantum (NISQ) era. Additionally, our QMARL is also beneficial in terms of efficient parameter utilization and fast convergence due to quantum supremacy. Note that the reward in our QMARL is defined as task precision over computation time in multiple agents, thus, multi-agent cooperation can be realized. For further improvement, an additional technique for scalability is proposed, which is called projection value measure (PVM). Based on PVM, our proposed QMARL can achieve the highest reward, by reducing the action dimension into a logarithmic-scale. Finally, we can conclude that our proposed QMARL with PVM outperforms the other algorithms in terms of efficient parameter utilization, fast convergence, and scalability.

Sein Kim, Sangwu Park, Hongseok Kang et al.

Traditional methods for automating recommender system design, such as Neural Architecture Search (NAS), are often constrained by a fixed search space defined by human priors, limiting innovation to pre-defined operators. While recent LLM-driven code evolution frameworks shift fixed search space target to open-ended program spaces, they primarily rely on scalar metrics (e.g., NDCG, Hit Ratio) that fail to provide qualitative insights into model failures or directional guidance for improvement. To address this, we propose Self-EvolveRec, a novel framework that establishes a directional feedback loop by integrating a User Simulator for qualitative critiques and a Model Diagnosis Tool for quantitative internal verification. Furthermore, we introduce a Diagnosis Tool - Model Co-Evolution strategy to ensure that evaluation criteria dynamically adapt as the recommendation architecture evolves. Extensive experiments demonstrate that Self-EvolveRec significantly outperforms state-of-the-art NAS and LLM-driven code evolution baselines in both recommendation performance and user satisfaction. Our code is available at https://github.com/Sein-Kim/self_evolverec.

Soohyun Park, Haemin Lee, Chanyoung Park et al.

This paper presents the deep learning-based recent achievements to resolve the problem of autonomous mobility control and efficient resource management of autonomous vehicles and UAVs, i.e., (i) multi-agent reinforcement learning (MARL), and (ii) neural Myerson auction. Representatively, communication network (CommNet), which is one of the most popular MARL algorithms, is introduced to enable multiple agents to take actions in a distributed manner for their shared goals by training all agents' states and actions in a single neural network. Moreover, the neural Myerson auction guarantees trustfulness among multiple agents as well as achieves the optimal revenue of highly dynamic systems. Therefore, we survey the recent studies on autonomous mobility control based on MARL and neural Myerson auction. Furthermore, we emphasize that integration of MARL and neural Myerson auction is expected to be critical for efficient and trustful autonomous mobility services.

Kibum Kim, Kanghoon Yoon, Jaehyeong Jeon et al.

Weakly-Supervised Scene Graph Generation (WSSGG) research has recently emerged as an alternative to the fully-supervised approach that heavily relies on costly annotations. In this regard, studies on WSSGG have utilized image captions to obtain unlocalized triplets while primarily focusing on grounding the unlocalized triplets over image regions. However, they have overlooked the two issues involved in the triplet formation process from the captions: 1) Semantic over-simplification issue arises when extracting triplets from captions, where fine-grained predicates in captions are undesirably converted into coarse-grained predicates, resulting in a long-tailed predicate distribution, and 2) Low-density scene graph issue arises when aligning the triplets in the caption with entity/predicate classes of interest, where many triplets are discarded and not used in training, leading to insufficient supervision. To tackle the two issues, we propose a new approach, i.e., Large Language Model for weakly-supervised SGG (LLM4SGG), where we mitigate the two issues by leveraging the LLM's in-depth understanding of language and reasoning ability during the extraction of triplets from captions and alignment of entity/predicate classes with target data. To further engage the LLM in these processes, we adopt the idea of Chain-of-Thought and the in-context few-shot learning strategy. To validate the effectiveness of LLM4SGG, we conduct extensive experiments on Visual Genome and GQA datasets, showing significant improvements in both Recall@K and mean Recall@K compared to the state-of-the-art WSSGG methods. A further appeal is that LLM4SGG is data-efficient, enabling effective model training with a small amount of training images.

Chanyoung Park, Haemin Lee, Won Joon Yun et al.

This paper proposes a novel centralized training and distributed execution (CTDE)-based multi-agent deep reinforcement learning (MADRL) method for multiple unmanned aerial vehicles (UAVs) control in autonomous mobile access applications. For the purpose, a single neural network is utilized in centralized training for cooperation among multiple agents while maximizing the total quality of service (QoS) in mobile access applications.

Geon Lee, Chanyoung Park, Kijung Shin

Sets have been used for modeling various types of objects (e.g., a document as the set of keywords in it and a customer as the set of the items that she has purchased). Measuring similarity (e.g., Jaccard Index) between sets has been a key building block of a wide range of applications, including, plagiarism detection, recommendation, and graph compression. However, as sets have grown in numbers and sizes, the computational cost and storage required for set similarity computation have become substantial, and this has led to the development of hashing and sketching based solutions. In this work, we propose Set2Box, a learning-based approach for compressed representations of sets from which various similarity measures can be estimated accurately in constant time. The key idea is to represent sets as boxes to precisely capture overlaps of sets. Additionally, based on the proposed box quantization scheme, we design Set2Box+, which yields more concise but more accurate box representations of sets. Through extensive experiments on 8 real-world datasets, we show that, compared to baseline approaches, Set2Box+ is (a) Accurate: achieving up to 40.8X smaller estimation error while requiring 60% fewer bits to encode sets, (b) Concise: yielding up to 96.8X more concise representations with similar estimation error, and (c) Versatile: enabling the estimation of four set-similarity measures from a single representation of each set.

Jeongeun Lee, Chanyoung Park, Dongha Lee

Multimodal large language model (MLLM)-based embodied agents have shown strong potential for solving complex tasks in physical environments. However, personalized assistance requires more than following generic instruction or recognizing object categories. In real-world scenarios, the intended target is often specified only implicitly through prior interactions, requiring agents to leverage personalized context accumulated over time. In this work, we propose POLAR, a multiomodal memory-augmented framework for personalized embodied agents over long-term user interactions. POLAR organizes prior interactions into a multimodal knowledge graph that captures semantic memory for personalized context and visual concepts, and episodic memory for embodied experiences such as agent trajectories. To execute embodied tasks, POLAR retrieves relevant memories to interpret the current request and guide task execution. We evaluate POLAR across multiple MLLM backbones and diverse evaluation scenarios to study the role of memory in long-term personalization. Results show that the proposed memory mechanism consistently improves performance by enabling more effective use of information accumulated over prior interactions. The gains are especially pronounced when the agents are required to reason across multiple interactions, perform multi-hop inference, or tracking updates in user-specific context over time.

Yeonjun In, Wonjoong Kim, Sangwu Park et al.

Existing large language model (LLM) based memory systems apply universal, static policies that overlook a fundamental reality: the contexts that are worth storing in memory are different across users. This misalignment wastes limited memory budget on transient interactions while failing to preserve critical context for long horizon tasks. To address this gap, we investigate an underexplored question: can LLM based memory systems learn personalized memory policies? We introduce PerMemBench, the first benchmark for evaluating personalized memory systems, featuring multi year, multi domain interaction histories across diverse user personas. We further present the first empirical study of memory personalization, proposing session level storage gating, a lightweight framework that selectively bypasses memory operations for transient sessions. Our study confirms that personalization yields substantial retention gains under perfect gating, yet reveals that accurate gating remains an open and critical challenge.

Yeonjun In, Mehrab Tanjim, Jayakumar Subramanian et al.

Failure attribution is essential for diagnosing and improving multi-agent systems (MAS), yet existing benchmarks and methods largely assume a single deterministic root cause for each failure. In practice, MAS failures often admit multiple plausible attributions due to complex inter-agent dependencies and ambiguous execution trajectories. We revisit MAS failure attribution from a multi-perspective standpoint and propose multi-perspective failure attribution, a practical paradigm that explicitly accounts for attribution ambiguity. To support this setting, we introduce MP-Bench, the first benchmark designed for multi-perspective failure attribution in MAS, along with a new evaluation protocol tailored to this paradigm. Through extensive experiments, we find that prior conclusions suggesting LLMs struggle with failure attribution are largely driven by limitations in existing benchmark designs. Our results highlight the necessity of multi-perspective benchmarks and evaluation protocols for realistic and reliable MAS debugging.

Hyomin Kim, Sang-Yeon Hwang, Jaechang Lim et al.

Predicting gene regulation responses to biological perturbations requires reasoning about underlying biological causalities. While large language models (LLMs) show promise for such tasks, they are often overwhelmed by the entangled nature of high-dimensional perturbation results. Moreover, recent works have primarily focused on genetic perturbations in single-cell experiments, leaving bulk-cell chemical perturbations, which is central to drug discovery, largely unexplored. Motivated by this, we present LINCSQA, a novel benchmark for predicting target gene regulation under complex chemical perturbations in bulk-cell environments. We further propose PBio-Agent, a multi-agent framework that integrates difficulty-aware task sequencing with iterative knowledge refinement. Our key insight is that genes affected by the same perturbation share causal structure, allowing confidently predicted genes to contextualize more challenging cases. The framework employs specialized agents enriched with biological knowledge graphs, while a synthesis agent integrates outputs and specialized judges ensure logical coherence. PBio-Agent outperforms existing baselines on both LINCSQA and PerturbQA, enabling even smaller models to predict and explain complex biological processes without additional training.

Chanyoung Park, Jae Pyoung Kim, Won Joon Yun et al.

Quantum machine learning (QML) has received a lot of attention according to its light training parameter numbers and speeds; and the advances of QML lead to active research on quantum multi-agent reinforcement learning (QMARL). Existing classical multi-agent reinforcement learning (MARL) features non-stationarity and uncertain properties. Therefore, this paper presents a simulation software framework for novel QMARL to control autonomous multi-drones, i.e., quantum multi-drone reinforcement learning. Our proposed framework accomplishes reasonable reward convergence and service quality performance with fewer trainable parameters. Furthermore, it shows more stable training results. Lastly, our proposed software allows us to analyze the training process and results.

Sein Kim, Hongseok Kang, Seungyoon Choi et al.

Collaborative filtering recommender systems (CF-RecSys) have shown successive results in enhancing the user experience on social media and e-commerce platforms. However, as CF-RecSys struggles under cold scenarios with sparse user-item interactions, recent strategies have focused on leveraging modality information of user/items (e.g., text or images) based on pre-trained modality encoders and Large Language Models (LLMs). Despite their effectiveness under cold scenarios, we observe that they underperform simple traditional collaborative filtering models under warm scenarios due to the lack of collaborative knowledge. In this work, we propose an efficient All-round LLM-based Recommender system, called A-LLMRec, that excels not only in the cold scenario but also in the warm scenario. Our main idea is to enable an LLM to directly leverage the collaborative knowledge contained in a pre-trained state-of-the-art CF-RecSys so that the emergent ability of the LLM as well as the high-quality user/item embeddings that are already trained by the state-of-the-art CF-RecSys can be jointly exploited. This approach yields two advantages: (1) model-agnostic, allowing for integration with various existing CF-RecSys, and (2) efficiency, eliminating the extensive fine-tuning typically required for LLM-based recommenders. Our extensive experiments on various real-world datasets demonstrate the superiority of A-LLMRec in various scenarios, including cold/warm, few-shot, cold user, and cross-domain scenarios. Beyond the recommendation task, we also show the potential of A-LLMRec in generating natural language outputs based on the understanding of the collaborative knowledge by performing a favorite genre prediction task. Our code is available at https://github.com/ghdtjr/A-LLMRec .

Sangwoo Seo, Sungwon Kim, Chanyoung Park

The success of Graph Neural Networks (GNNs) has led to a need for understanding their decision-making process and providing explanations for their predictions, which has given rise to explainable AI (XAI) that offers transparent explanations for black-box models. Recently, the use of prototypes has successfully improved the explainability of models by learning prototypes to imply training graphs that affect the prediction. However, these approaches tend to provide prototypes with excessive information from the entire graph, leading to the exclusion of key substructures or the inclusion of irrelevant substructures, which can limit both the interpretability and the performance of the model in downstream tasks. In this work, we propose a novel framework of explainable GNNs, called interpretable Prototype-based Graph Information Bottleneck (PGIB) that incorporates prototype learning within the information bottleneck framework to provide prototypes with the key subgraph from the input graph that is important for the model prediction. This is the first work that incorporates prototype learning into the process of identifying the key subgraphs that have a critical impact on the prediction performance. Extensive experiments, including qualitative analysis, demonstrate that PGIB outperforms state-of-the-art methods in terms of both prediction performance and explainability.

Chanyoung Park, Soohyun Park, Gyu Seon Kim et al.

It has been considered that urban air mobility (UAM), also known as drone-taxi or electrical vertical takeoff and landing (eVTOL), will play a key role in future transportation. By putting UAM into practical future transportation, several benefits can be realized, i.e., (i) the total travel time of passengers can be reduced compared to traditional transportation and (ii) there is no environmental pollution and no special labor costs to operate the system because electric batteries will be used in UAM system. However, there are various dynamic and uncertain factors in the flight environment, i.e., passenger sudden service requests, battery discharge, and collision among UAMs. Therefore, this paper proposes a novel cooperative MADRL algorithm based on centralized training and distributed execution (CTDE) concepts for reliable and efficient passenger delivery in UAM networks. According to the performance evaluation results, we confirm that the proposed algorithm outperforms other existing algorithms in terms of the number of serviced passengers increase (30%) and the waiting time per serviced passenger decrease (26%).

Hyunsung Kim, Kunhee Lee, Sangwoo Seo et al.

Despite recent advances in AI, event data collection in soccer still relies heavily on labor-intensive manual annotation. Although prior work has explored automatic event detection using player and ball trajectories, ball tracking also remains difficult to scale due to high infrastructural and operational costs. As a result, comprehensive data collection in soccer is largely confined to top-tier competitions, limiting the broader adoption of data-driven analysis in this domain. To address this challenge, this paper proposes PathCRF, a framework for detecting on-ball soccer events using only player tracking data. We model player trajectories as a fully connected dynamic graph and formulate event detection as the problem of selecting exactly one edge corresponding to the current possession state at each time step. To ensure logical consistency of the resulting edge sequence, we employ a Conditional Random Field (CRF) that forbids impossible transitions between consecutive edges. Both emission and transition scores dynamically computed from edge embeddings produced by a Set Attention-based backbone architecture. During inference, the most probable edge sequence is obtained via Viterbi decoding, and events such as ball controls or passes are detected whenever the selected edge changes between adjacent time steps. Experiments show that PathCRF produces accurate, logically consistent possession paths, enabling reliable downstream analyses while substantially reducing the need for manual event annotation. The source code is available at https://github.com/hyunsungkim-ds/pathcrf.git.

Jaehyeong Jeon, Kibum Kim, Kanghoon Yoon et al.

The scene graph generation (SGG) task involves detecting objects within an image and predicting predicates that represent the relationships between the objects. However, in SGG benchmark datasets, each subject-object pair is annotated with a single predicate even though a single predicate may exhibit diverse semantics (i.e., semantic diversity), existing SGG models are trained to predict the one and only predicate for each pair. This in turn results in the SGG models to overlook the semantic diversity that may exist in a predicate, thus leading to biased predictions. In this paper, we propose a novel model-agnostic Semantic Diversity-aware Prototype-based Learning (DPL) framework that enables unbiased predictions based on the understanding of the semantic diversity of predicates. Specifically, DPL learns the regions in the semantic space covered by each predicate to distinguish among the various different semantics that a single predicate can represent. Extensive experiments demonstrate that our proposed model-agnostic DPL framework brings significant performance improvement on existing SGG models, and also effectively understands the semantic diversity of predicates.

Kibum Kim, Jiwan Kim, Kyle Min et al.

Video Large Language Models (Video LLMs) incur high inference latency due to a large number of visual tokens provided to LLMs. To address this, training-free visual token pruning has emerged as a solution to reduce computational costs; however, existing methods are primarily validated on Multiple-Choice Question Answering (MCQA) benchmarks, where coarse-grained cues often suffice. In this work, we reveal that these methods suffer a sharp performance collapse on fine-grained understanding tasks requiring precise visual grounding, such as hallucination evaluation. To explore this gap, we conduct a systematic analysis and identify sink tokens--semantically uninformative tokens that attract excessive attention--as a key obstacle to fine-grained video understanding. When these sink tokens survive pruning, they distort the model's visual evidence and hinder fine-grained understanding. Motivated by these insights, we propose Sink-Token-aware Pruning (SToP), a simple yet effective plug-and-play method that introduces a sink score to quantify each token's tendency to behave as a sink and applies this score to existing spatial and temporal pruning methods to suppress them, thereby enhancing video understanding. To validate the effectiveness of SToP, we apply it to state-of-the-art pruning methods (VisionZip, FastVid, and Holitom) and evaluate it across diverse benchmarks covering hallucination, open-ended generation, compositional reasoning, and MCQA. Our results demonstrate that SToP significantly boosts performance, even when pruning up to 90% of visual tokens.

Yeonjun In, Sungchul Kim, Ryan A. Rossi et al.

The retrieval augmented generation (RAG) framework addresses an ambiguity in user queries in QA systems by retrieving passages that cover all plausible interpretations and generating comprehensive responses based on the passages. However, our preliminary studies reveal that a single retrieval process often suffers from low quality results, as the retrieved passages frequently fail to capture all plausible interpretations. Although the iterative RAG approach has been proposed to address this problem, it comes at the cost of significantly reduced efficiency. To address these issues, we propose the diversify-verify-adapt (DIVA) framework. DIVA first diversifies the retrieved passages to encompass diverse interpretations. Subsequently, DIVA verifies the quality of the passages and adapts the most suitable approach tailored to their quality. This approach improves the QA systems accuracy and robustness by handling low quality retrieval issue in ambiguous questions, while enhancing efficiency.

Kanghoon Yoon, Yeonjun In, Namkyeong Lee et al.

Graph neural networks (GNN) are vulnerable to adversarial attacks, which aim to degrade the performance of GNNs through imperceptible changes on the graph. However, we find that in fact the prevalent meta-gradient-based attacks, which utilizes the gradient of the loss w.r.t the adjacency matrix, are biased towards training nodes. That is, their meta-gradient is determined by a training procedure of the surrogate model, which is solely trained on the training nodes. This bias manifests as an uneven perturbation, connecting two nodes when at least one of them is a labeled node, i.e., training node, while it is unlikely to connect two unlabeled nodes. However, these biased attack approaches are sub-optimal as they do not consider flipping edges between two unlabeled nodes at all. This means that they miss the potential attacked edges between unlabeled nodes that significantly alter the representation of a node. In this paper, we investigate the meta-gradients to uncover the root cause of the uneven perturbations of existing attacks. Based on our analysis, we propose a Meta-gradient-based attack method using contrastive surrogate objective (Metacon), which alleviates the bias in meta-gradient using a new surrogate loss. We conduct extensive experiments to show that Metacon outperforms existing meta gradient-based attack methods through benchmark datasets, while showing that alleviating the bias towards training nodes is effective in attacking the graph structure.

Jiwan Kim, Kibum Kim, Wonjoong Kim et al.

Recently, visual token pruning has been studied to handle the vast number of visual tokens in Multimodal Large Language Models. However, we observe that while existing pruning methods perform reliably on simple visual understanding, they struggle to effectively generalize to complex visual reasoning tasks, a critical gap underexplored in previous studies. Through a systematic analysis, we identify Relevant Visual Information Shift (RVIS) during decoding as the primary failure driver. To address this, we propose Decoding-stage Shift-aware Token Pruning (DSTP), a training-free add-on framework that enables existing pruning methods to align visual tokens with shifting reasoning requirements during the decoding stage. Extensive experiments demonstrate that DSTP significantly mitigates performance degradation of pruning methods in complex reasoning tasks, while consistently yielding performance gains even across visual understanding benchmarks. Furthermore, DSTP demonstrates effectiveness across diverse state-of-the-art architectures, highlighting its generalizability and efficiency with minimal computational overhead.

Yeonjun In, Wonjoong Kim, Sangwu Park et al.

Large reasoning models (LRMs) achieve strong performance on complex reasoning tasks but often generate harmful responses to malicious user queries. This paper investigates the underlying cause of these safety risks and shows that the issue lies in the reasoning structure itself. Based on this insight, we claim that effective safety alignment can be achieved by altering the reasoning structure. We propose AltTrain, a simple yet effective post training method that explicitly alters the reasoning structure of LRMs. AltTrain is both practical and generalizable, requiring no complex reinforcement learning (RL) training or reward design, only supervised finetuning (SFT) with a lightweight 1K training examples. Experiments across LRM backbones and model sizes demonstrate strong safety alignment, along with robust generalization across reasoning, QA, summarization, and multilingual setting.

Namkyeong Lee, Edward De Brouwer, Ehsan Hajiramezanali et al.

Recent advances in large language models (LLMs) have shown great potential to accelerate drug discovery. However, the specialized nature of biochemical data often necessitates costly domain-specific fine-tuning, posing major challenges. First, it hinders the application of more flexible general-purpose LLMs for cutting-edge drug discovery tasks. More importantly, it limits the rapid integration of the vast amounts of scientific data continuously generated through experiments and research. Compounding these challenges is the fact that real-world scientific questions are typically complex and open-ended, requiring reasoning beyond pattern matching or static knowledge retrieval.To address these challenges, we propose CLADD, a retrieval-augmented generation (RAG)-empowered agentic system tailored to drug discovery tasks. Through the collaboration of multiple LLM agents, CLADD dynamically retrieves information from biomedical knowledge bases, contextualizes query molecules, and integrates relevant evidence to generate responses - all without the need for domain-specific fine-tuning. Crucially, we tackle key obstacles in applying RAG workflows to biochemical data, including data heterogeneity, ambiguity, and multi-source integration. We demonstrate the flexibility and effectiveness of this framework across a variety of drug discovery tasks, showing that it outperforms general-purpose and domain-specific LLMs as well as traditional deep learning approaches. Our code is publicly available at https://github.com/Genentech/CLADD.

Seungyoon Choi, Wonjoong Kim, Sungwon Kim et al.

We investigate the replay buffer in rehearsal-based approaches for graph continual learning (GCL) methods. Existing rehearsal-based GCL methods select the most representative nodes for each class and store them in a replay buffer for later use in training subsequent tasks. However, we discovered that considering only the class representativeness of each replayed node makes the replayed nodes to be concentrated around the center of each class, incurring a potential risk of overfitting to nodes residing in those regions, which aggravates catastrophic forgetting. Moreover, as the rehearsal-based approach heavily relies on a few replayed nodes to retain knowledge obtained from previous tasks, involving the replayed nodes that have irrelevant neighbors in the model training may have a significant detrimental impact on model performance. In this paper, we propose a GCL model named DSLR, specifically, we devise a coverage-based diversity (CD) approach to consider both the class representativeness and the diversity within each class of the replayed nodes. Moreover, we adopt graph structure learning (GSL) to ensure that the replayed nodes are connected to truly informative neighbors. Extensive experimental results demonstrate the effectiveness and efficiency of DSLR. Our source code is available at https://github.com/seungyoon-Choi/DSLR_official.