相关论文: Cross-Modal Learning for Chemistry Property Predic…

Molecule representation learning (MRL) methods aim to embed molecules into a real vector space. However, existing SMILES-based (Simplified Molecular-Input Line-Entry System) or GNN-based (Graph Neural Networks) MRL methods either take…

Recent advances in large language models (LLMs) have led to models that tackle diverse molecular tasks, such as chemical reaction prediction and molecular property prediction. Large-scale molecular instruction-tuning datasets have enabled…

Pretrained language models (LMs) showcase significant capabilities in processing molecular text, while concurrently, message passing neural networks (MPNNs) demonstrate resilience and versatility in the domain of molecular science. Despite…

Graph Machine Learning (GML) is receiving growing interest within the pharmaceutical and biotechnology industries for its ability to model biomolecular structures, the functional relationships between them, and integrate multi-omic datasets…

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…

Multi-modal graphs, which integrate diverse multi-modal features and relations, are ubiquitous in real-world applications. However, existing multi-modal graph learning methods are typically trained from scratch for specific graph data and…

Combining multiple knowledge graphs (KGs) across linguistic boundaries is a persistent challenge due to semantic heterogeneity and the complexity of graph environments. We propose a framework for cross-lingual graph fusion, leveraging the…

While great success has been achieved in building vision models with Contrastive Language-Image Pre-training (CLIP) over internet-scale image-text pairs, building transferable Graph Neural Networks (GNNs) with CLIP pipeline is challenging…

Recent efforts leverage Large Language Models (LLMs) for modeling text-attributed graph structures in node classification tasks. These approaches describe graph structures for LLMs to understand or aggregate LLM-generated textual attribute…

Machine learning (ML) is revolutionizing protein structural analysis, including an important subproblem of predicting protein residue contact maps, i.e., which amino-acid residues are in close spatial proximity given the amino-acid sequence…

Benefiting from the powerful expressive capability of graphs, graph-based approaches have achieved impressive performance in various biomedical applications. Most existing methods tend to define the adjacency matrix among samples manually…

Text-attributed graphs have recently garnered significant attention due to their wide range of applications in web domains. Existing methodologies employ word embedding models for acquiring text representations as node features, which are…

Graph neural networks (GNNs) have emerged as a powerful model to capture critical graph patterns. Instead of treating them as black boxes in an end-to-end fashion, attempts are arising to explain the model behavior. Existing works mainly…

Chart understanding is a quintessential information fusion task, requiring the seamless integration of graphical and textual data to extract meaning. The advent of Multimodal Large Language Models (MLLMs) has revolutionized this domain, yet…

Machine learning-driven methods for property prediction have been of deep interest. However, much work remains to be done to improve the generalization ability, accuracy, and inference time for critical applications. The traditional machine…

Molecular property prediction is crucial for drug discovery and materials science, yet existing approaches suffer from limited interpretability, poor cross-task generalization, and lack of chemical reasoning capabilities. Traditional…

Characterizing materials with electron micrographs is a crucial task in fields such as semiconductors and quantum materials. The complex hierarchical structure of micrographs often poses challenges for traditional classification methods. In…

Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descriptors have been combined with ML algorithms to achieve good…

Graph Foundation Models (GFMs) are emerging as a significant research topic in the graph domain, aiming to develop graph models trained on extensive and diverse data to enhance their applicability across various tasks and domains.…

Machine learning (ML) has been increasingly applied in concrete research to optimize performance and mixture design. However, one major challenge in applying ML to cementitious materials is the limited size and diversity of available…