相关论文: Learning Continuous Solvent Effects from Transient…

Recent research has highlighted the role of relational inductive biases in building learning agents that can generalize and reason in a compositional manner. However, while relational learning algorithms such as graph neural networks (GNNs)…

Graph Neural Networks (GNNs) are a powerful tool for handling structured graph data and addressing tasks such as node classification, graph classification, and clustering. However, the sparse nature of GNN computation poses new challenges…

A synthetic method's substrate tolerance and generality are often showcased in a "substrate scope" table. However, substrate selection exhibits a frequently discussed publication bias: unsuccessful experiments or low-yielding results are…

Molecular representation learning is pivotal in predicting molecular properties and advancing drug design. Traditional methodologies, which predominantly rely on homogeneous graph encoding, are limited by their inability to integrate…

Graph Neural Networks (GNNs) have demonstrated impressive performance across diverse graph-based tasks by leveraging message passing to capture complex node relationships. However, on large-scale real-world graphs, GNNs face two major…

Continual Learning (CL) is a field dedicated to devise algorithms able to achieve lifelong learning. Overcoming the knowledge disruption of previously acquired concepts, a drawback affecting deep learning models and that goes by the name of…

Continual learning (CL) has shown promising results and comparable performance to learning at once in a fully supervised manner. However, CL strategies typically require a large number of labeled samples, making their real-life deployment…

Graph Self-Supervised Learning (GSSL) has emerged as a powerful paradigm for generating high-quality representations for graph-structured data. While multi-scale graph contrastive learning has received increasing attention, many existing…

Graph classification is a challenging problem owing to the difficulty in quantifying the similarity between graphs or representing graphs as vectors, though there have been a few methods using graph kernels or graph neural networks (GNNs).…

Medical language models must be updated as evidence and terminology evolve, yet sequential updating can trigger catastrophic forgetting. Although biomedical NLP has many static benchmarks, no unified, task-diverse benchmark exists for…

Water temperature can vary substantially even across short distances within the same sub-watershed. Accurate prediction of stream water temperature at fine spatial resolutions (i.e., fine scales, $\leq$ 1 km) enables precise interventions…

Graph neural networks (GNNs) excel on homophilic graphs where connected nodes share labels, but struggle with heterophilic graphs where edges do not imply similarity. Moreover, iterative message passing limits scalability due to…

Prediction of solubility has been a complex and challenging physiochemical problem that has tremendous implications in the chemical and pharmaceutical industry. Recent advancements in machine learning methods have provided great scope for…

Accurate modeling of the solvent environment for biological molecules is crucial for computational biology and drug design. A popular approach to achieve long simulation time scales for large system sizes is to incorporate the effect of the…

This paper proposes a new Quantum Spatial Graph Convolutional Neural Network (QSGCNN) model that can directly learn a classification function for graphs of arbitrary sizes. Unlike state-of-the-art Graph Convolutional Neural Network (GCNN)…

Identifying influential nodes in complex networks is a fundamental task in network analysis with wide-ranging applications across domains. While deep learning has advanced node influence detection, existing supervised approaches remain…

The integration of Large Language Models (LLMs) and Graph Neural Networks (GNNs) promises to unify semantic understanding with structural reasoning, yet existing methods typically rely on static, unidirectional pipelines. These approaches…

Through recognizing causal subgraphs, causal graph learning (CGL) has risen to be a promising approach for improving the generalizability of graph neural networks under out-of-distribution (OOD) scenarios. However, the empirical successes…

Graphs are ubiquitous in real-world applications, ranging from social networks to biological systems, and have inspired the development of Graph Neural Networks (GNNs) for learning expressive representations. While most research has…

Graph neural network (GNN) has gained increasing popularity in recent years owing to its capability and flexibility in modeling complex graph structure data. Among all graph learning methods, hypergraph learning is a technique for exploring…