Subgraph Federated Learning for Local Generalization

Federated Learning (FL) on graphs enables collaborative model training to enhance performance without compromising the privacy of each client. However, existing methods often overlook the mutable nature of graph data, which frequently introduces new nodes and leads to shifts in label distribution. Since they focus solely on performing well on each client's local data, they are prone to overfitting to their local distributions (i.e., local overfitting), which hinders their ability to generalize to unseen data with diverse label distributions. In contrast, our proposed method, FedLoG, effectively tackles this issue by mitigating local overfitting. Our model generates global synthetic data by condensing the reliable information from each class representation and its structural information across clients. Using these synthetic data as a training set, we alleviate the local overfitting problem by adaptively generalizing the absent knowledge within each local dataset. This enhances the generalization capabilities of local models, enabling them to handle unseen data effectively. Our model outperforms baselines in our proposed experimental settings, which are designed to measure generalization power to unseen data in practical scenarios. Our code is available at https://github.com/sung-won-kim/FedLoG

RAG-Enhanced Collaborative LLM Agents for Drug Discovery

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 critical challenges. First, it hinders the application of more flexible general-purpose LLMs in cutting-edge drug discovery tasks. More importantly, it impedes the rapid integration of the vast amounts of scientific data continuously generated through experiments and research. To investigate 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.

3D Interaction Geometric Pre-training for Molecular Relational Learning

Molecular Relational Learning (MRL) is a rapidly growing field that focuses on understanding the interaction dynamics between molecules, which is crucial for applications ranging from catalyst engineering to drug discovery. Despite recent progress, earlier MRL approaches are limited to using only the 2D topological structure of molecules, as obtaining the 3D interaction geometry remains prohibitively expensive. This paper introduces a novel 3D geometric pre-training strategy for MRL (3DMRL) that incorporates a 3D virtual interaction environment, overcoming the limitations of costly traditional quantum mechanical calculation methods. With the constructed 3D virtual interaction environment, 3DMRL trains 2D MRL model to learn the overall 3D geometric information of molecular interaction through contrastive learning. Moreover, fine-grained interaction between molecules is learned through force prediction loss, which is crucial in understanding the wide range of molecular interaction processes. Extensive experiments on various tasks using real-world datasets, including out-of-distribution and extrapolation scenarios, demonstrate the effectiveness of 3DMRL, showing up to a 24.93\% improvement in performance across 40 tasks.

Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert Knowledge

While inorganic retrosynthesis planning is essential in the field of chemical science, the application of machine learning in this area has been notably less explored compared to organic retrosynthesis planning. In this paper, we propose Retrieval-Retro for inorganic retrosynthesis planning, which implicitly extracts the precursor information of reference materials that are retrieved from the knowledge base regarding domain expertise in the field. Specifically, instead of directly employing the precursor information of reference materials, we propose implicitly extracting it with various attention layers, which enables the model to learn novel synthesis recipes more effectively. Moreover, during retrieval, we consider the thermodynamic relationship between target material and precursors, which is essential domain expertise in identifying the most probable precursor set among various options. Extensive experiments demonstrate the superiority of Retrieval-Retro in retrosynthesis planning, especially in discovering novel synthesis recipes, which is crucial for materials discovery. The source code for Retrieval-Retro is available at https://github.com/HeewoongNoh/Retrieval-Retro.

Protein-Mamba: Biological Mamba Models for Protein Function Prediction

Protein function prediction is a pivotal task in drug discovery, significantly impacting the development of effective and safe therapeutics. Traditional machine learning models often struggle with the complexity and variability inherent in predicting protein functions, necessitating more sophisticated approaches. In this work, we introduce Protein-Mamba, a novel two-stage model that leverages both self-supervised learning and fine-tuning to improve protein function prediction. The pre-training stage allows the model to capture general chemical structures and relationships from large, unlabeled datasets, while the fine-tuning stage refines these insights using specific labeled datasets, resulting in superior prediction performance. Our extensive experiments demonstrate that Protein-Mamba achieves competitive performance, compared with a couple of state-of-the-art methods across a range of protein function datasets. This model's ability to effectively utilize both unlabeled and labeled data highlights the potential of self-supervised learning in advancing protein function prediction and offers a promising direction for future research in drug discovery.

Debiased Graph Poisoning Attack via Contrastive Surrogate Objective

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.

Molecule Language Model with Augmented Pairs and Expertise Transfer

Understanding the molecules and their textual descriptions via molecule language models (MoLM) recently got a surge of interest among researchers. However, unique challenges exist 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. 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.

Task Relation-aware Continual User Representation Learning

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.

Task-Equivariant Graph Few-shot Learning

Although Graph Neural Networks (GNNs) have been successful in node classification tasks, their performance heavily relies on the availability of a sufficient number of labeled nodes per class. In real-world situations, not all classes have many labeled nodes and there may be instances where the model needs to classify new classes, making manual labeling difficult. To solve this problem, it is important for GNNs to be able to classify nodes with a limited number of labeled nodes, known as few-shot node classification. Previous episodic meta-learning based methods have demonstrated success in few-shot node classification, but our findings suggest that optimal performance can only be achieved with a substantial amount of diverse training meta-tasks. To address this challenge of meta-learning based few-shot learning (FSL), we propose a new approach, the Task-Equivariant Graph few-shot learning (TEG) framework. Our TEG framework enables the model to learn transferable task-adaptation strategies using a limited number of training meta-tasks, allowing it to acquire meta-knowledge for a wide range of meta-tasks. By incorporating equivariant neural networks, TEG can utilize their strong generalization abilities to learn highly adaptable task-specific strategies. As a result, TEG achieves state-of-the-art performance with limited training meta-tasks. Our experiments on various benchmark datasets demonstrate TEG's superiority in terms of accuracy and generalization ability, even when using minimal meta-training data, highlighting the effectiveness of our proposed approach in addressing the challenges of meta-learning based few-shot node classification. Our code is available at the following link: https://github.com/sung-won-kim/TEG

Shift-Robust Molecular Relational Learning with Causal Substructure

Recently, molecular relational learning, whose goal is to predict the interaction behavior between molecular pairs, got a surge of interest in molecular sciences due to its wide range of applications. In this work, we propose CMRL that is robust to the distributional shift in molecular relational learning by detecting the core substructure that is causally related to chemical reactions. To do so, we first assume a causal relationship based on the domain knowledge of molecular sciences and construct a structural causal model (SCM) that reveals the relationship between variables. Based on the SCM, we introduce a novel conditional intervention framework whose intervention is conditioned on the paired molecule. With the conditional intervention framework, our model successfully learns from the causal substructure and alleviates the confounding effect of shortcut substructures that are spuriously correlated to chemical reactions. Extensive experiments on various tasks with real-world and synthetic datasets demonstrate the superiority of CMRL over state-of-the-art baseline models. Our code is available at https://github.com/Namkyeong/CMRL.