相关论文: MolCA: Molecular Graph-Language Modeling with Cros…

Large language models (LLMs) have shown remarkable in-context learning (ICL) capabilities on textual data. We explore whether these capabilities can be extended to continuous vectors from diverse domains, obtained from black-box pretrained…

In recent years, the growing demand for medical imaging diagnosis has placed a significant burden on radiologists. As a solution, Medical Vision-Language Pre-training (Med-VLP) methods have been proposed to learn universal representations…

Recently many efforts have been devoted to applying graph neural networks (GNNs) to molecular property prediction which is a fundamental task for computational drug and material discovery. One of major obstacles to hinder the successful…

In the real world, a molecule is a 3D geometric structure. Compared to 1D SMILES sequences and 2D molecular graphs, 3D molecules represent the most informative molecular modality. Despite the rapid progress of autoregressive-based language…

Two-Tower Vision-Language (VL) models have shown promising improvements on various downstream VL tasks. Although the most advanced work improves performance by building bridges between encoders, it suffers from ineffective layer-by-layer…

Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language, symbolic notations, with emerging extensions to incorporate multi-modal…

Multi-modal neural machine translation (NMT) aims to translate source sentences into a target language paired with images. However, dominant multi-modal NMT models do not fully exploit fine-grained semantic correspondences between semantic…

While current diffusion-based models, typically built on U-Net architectures, have shown promising results on the text-to-motion generation task, they still suffer from semantic misalignment and kinematic artifacts. Through analysis, we…

Molecular graph representation learning is a fundamental problem in modern drug and material discovery. Molecular graphs are typically modeled by their 2D topological structures, but it has been recently discovered that 3D geometric…

Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, we propose…

Document Visual Question Answering (DocVQA) requires models to jointly understand textual semantics, spatial layout, and visual features. Current methods struggle with explicit spatial relationship modeling, inefficiency with…

In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning…

To learn accurate representations of molecules, it is essential to consider both chemical and geometric features. To encode geometric information, many descriptors have been proposed in constrained circumstances for specific types of…

Large Language Models (LLMs) have achieved impressive results in processing text data, which has sparked interest in applying these models beyond textual data, such as graphs. In the field of graph learning, there is a growing interest in…

Graph contrastive learning is usually performed by first conducting Graph Data Augmentation (GDA) and then employing a contrastive learning pipeline to train GNNs. As we know that GDA is an important issue for graph contrastive learning.…

In the molecular domain, numerous studies have explored the use of multimodal large language models (LLMs) to construct a general-purpose, multi-task molecular model. However, these efforts are still far from achieving a truly universal…

Molecular property prediction has attracted substantial attention recently. Accurate prediction of drug properties relies heavily on effective molecular representations. The structures of chemical compounds are commonly represented as…

A graph is a fundamental data model to represent various entities and their complex relationships in society and nature, such as social networks, transportation networks, and financial networks. Recently, large language models (LLMs) have…

Despite the promising results of large multimodal models (LMMs) in complex vision-language tasks that require knowledge, reasoning, and perception abilities together, we surprisingly found that these models struggle with simple tasks on…

Vision-Language Models (VLMs) have demonstrated remarkable capabilities in aligning and understanding multimodal signals, yet their potential to reason over structured data, where multimodal entities are connected through explicit…