11 accepted papers
Drug target interaction (DTI) prediction is a cornerstone of computational drug discovery, enabling rational design, repurposing, and mechanistic insights. While deep learning has advanced DTI modeling, existing approaches primarily rely on SMILES–protein pairs and fail to exploit the rich multimoda…
Multimodal contrastive learning typically relies on pairwise similarities for alignment, but recent work has shown that Gramian volumes can capture higher-order correlations across modalities. However, Euclidean Gramian volumes suffer from volume collapse under L2 normalization, concentrating near u
Deep learning has significantly advanced numerous fields by training on extensive annotated datasets. However, this data-driven paradigm faces limitations such as limited adaptability and high annotation costs, particularly when precise adherence to detailed, domain-specific guidelines is required i
Unifying image clustering across different clustering scenarios remains challenging due to fundamental gaps among tasks. We introduce a Guideline-Driven Image Clustering Agent, the first universal framework that bridges these gaps through textual guidelines. To incorporate complex guidelines without
Exploring the functions of genes and gene products is crucial to a wide range of fields, including medical research, evolutionary biology, and environmental science. However, discovering new functions largely relies on expensive and exhaustive wet lab experiments. Existing methods of automatic funct…
Molecular property prediction aims to learn representations that map chemical structures to functional properties. While multimodal learning has emerged as a powerful paradigm to learn molecular representations, prior works have largely overlooked textual and taxonomic information of molecules for r…
Composed Image Retrieval (CIR) targets the retrieval of images conditioned on a reference image and a textual modification, but constructing labeled triplets (reference image, textual modification, target image) is inherently challenging. Existing Zero-Shot CIR (ZS-CIR) approaches often rely on well…
"Graph Neural Networks (GNNs) are increasingly popular in processing graph-structured data, yet they face significant challenges when training and testing distributions diverge, common in real-world scenarios. This divergence often leads to substantial performance drops in GNN models. To address thi…
The protein tertiary structure largely determines its interaction with other molecules. Despite its importance in various structure-related tasks, fully-supervised data are often time-consuming and costly to obtain. Existing pre-training models mostly focus on amino-acid sequences or multiple sequen…
Recent studies imply that deep neural networks are vulnerable to adversarial examples, i.e., inputs with a slight but intentional perturbation are incorrectly classified by the network. Such vulnerability makes it risky for some security-related applications (e.g., semantic segmentation in autonomou…
Graph Neural Networks (GNNs) draw their strength from explicitly modeling the topological information of structured data. However, existing GNNs suffer from limited capability in capturing the hierarchical graph representation which plays an important role in graph classification. In this paper, we…