16 accepted papers
The success of deep learning is highly dependent on large-scale labeled data. This presents a formidable challenge in fields like molecular design and materials science, where data annotation is prohibitively expensive. Consequently, developing label-efficient learning methods to maximize model perf
Graph Neural Networks (GNNs) have been widely adopted for Protein Representation Learning (PRL), as residue interaction networks can be naturally represented as graphs. Current GNN-based PRL methods typically rely on single-perspective graph construction strategies, which capture partial properties
Autoregressive point cloud generation has long lagged behind diffusion-based approaches in quality. The performance gap stems from the fact that autoregressive models impose an artificial ordering on inherently unordered point sets, forcing shape generation to proceed as a sequence of local predicti
Inductive knowledge graph completion (KGC) aims to predict missing triples with unseen entities. Recent works focus on modeling reasoning paths between the head and tail entity as direct supporting evidence. However, these methods depend heavily on the existence and quality of reasoning paths, which…
Proteolysis-targeting chimeras (PROTACs) are a groundbreaking technology for targeted protein degradation, but designing effective linkers that connect two molecular fragments to form a drug-candidate PROTAC molecule remains a key challenge. While diffusion models show promise in molecular generatio…
The message-passing paradigm of Graph Neural Networks often struggles with exchanging information across distant nodes typically due to structural bottlenecks in certain graph regions, a limitation known as over-squashing. To reduce such bottlenecks, graph rewiring, which modifies graph topology, ha…
Many significant problems involving crystal property prediction from 3D structures have limited labeled data due to expensive and time-consuming physical simulations or lab experiments. To overcome this challenge, we propose a pretrain-finetune framework for the crystal property prediction task name…
Federated learning (FL) revolutionizes distributed machine learning by enabling devices to collaboratively learn a model while maintaining data privacy. However, FL usually faces a critical challenge with limited labeled data, making semi-supervised learning (SSL) crucial for utilizing abundant unla…
SE(3) equivariance is a fundamental property that is highly desirable to maintain in physical dynamics modeling. This property ensures neural outputs to remain robust when the inputs are translated or rotated. Recently, there have been several proposals for SE(3) equivariant graph neural networks (G…
Concept relatedness estimation (CRE) aims to determine whether two given concepts are related. Existing methods only consider the pairwise relationship between concepts, while overlooking the higher-order relationship that could be encoded in a concept-level graph structure. We discover that this un…
Graph-based Collaborative Filtering (GCF) is widely used in personalized recommendation systems. However, GCF suffers from a fundamental problem where features tend to occupy the embedding space inefficiently (by spanning only a low-dimensional subspace). Such an effect is characterized in GCF by th…
Graph Neural Networks (GNNs) are crucial for machine learning applications with graph-structured data, but their success depends on sufficient labeled data. We present a novel active learning (AL) method for GNNs, extending the Expected Model Change Maximization (EMCM) principle to improve predictio…
Graph-based semi-supervised learning (GSSL) serves as a powerful tool to model the underlying manifold structures of samples in high-dimensional spaces. It involves two phases: constructing an affinity graph from available data and inferring labels for unlabeled nodes on this graph. While numerous a…
Graph Neural Networks (GNNs) have been shown to achieve remarkable performance on node classification tasks by exploiting both graph structures and node features. The majority of existing GNNs rely on the implicit homophily assumption. Recent studies have demonstrated that GNNs may struggle to model…
Although augmentations (e.g., perturbation of graph edges, image crops) boost the efficiency of Contrastive Learning (CL), feature level augmentation is another plausible, complementary yet not well researched strategy. Thus, we present a novel spectral feature argumentation for contrastive learni…
The task of summarization often requires a non-trivial understanding of the given text at the semantic level. In this work, we essentially incorporate the constituent structure into the single document summarization via the Graph Neural Networks to learn the semantic meaning of tokens. More specific…