相关论文: Advancing Molecular Graph-Text Pre-training via Fi…

Our research integrates graph data with Large Language Models (LLMs), which, despite their advancements in various fields using large text corpora, face limitations in encoding entire graphs due to context size constraints. This paper…

Cross-modal text-molecule retrieval model aims to learn a shared feature space of the text and molecule modalities for accurate similarity calculation, which facilitates the rapid screening of molecules with specific properties and…

The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the…

Molecular activity prediction is critical in drug design. Machine learning techniques such as kernel methods and random forests have been successful for this task. These models require fixed-size feature vectors as input while the molecules…

This study aims to build a pre-trained Graph Neural Network (GNN) model on molecules without human annotations or prior knowledge. Although various attempts have been proposed to overcome limitations in acquiring labeled molecules, the…

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

Most current molecular language models transfer the masked language model or image-text generation model from natural language processing to molecular field. However, molecules are not solely characterized by atom/bond symbols; they…

Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

Molecular editing aims to modify a given molecule to optimize desired chemical properties while preserving structural similarity. However, current approaches typically rely on string-based or continuous representations, which fail to…

The study of mechanistic interpretability aims to reverse-engineer a model to explain its behaviors. While recent studies have focused on the static mechanism of a certain behavior, the learning dynamics inside a model remain to be…

Molecular optimization, which transforms a given input molecule X into another Y with desirable properties, is essential in molecular drug discovery. The traditional translating approaches, generating the molecular graphs from scratch by…

Large language models have made significant strides in natural language processing, enabling innovative applications in molecular science by processing textual representations of molecules. However, most existing language models cannot…

Text contained in an image carries high-level semantics that can be exploited to achieve richer image understanding. In particular, the mere presence of text provides strong guiding content that should be employed to tackle a diversity of…

Graph-structured data is prevalent in the real world. Recently, due to the powerful emergent capabilities, Large Language Models (LLMs) have shown promising performance in modeling graphs. The key to effectively applying LLMs on graphs is…

Fine-grained text-to-image retrieval aims to retrieve a fine-grained target image with a given text query. Existing methods typically assume that each training image is accurately depicted by its textual descriptions. However, textual…

The pretraining-finetuning paradigm has powered major advances in domains such as natural language processing and computer vision, with representative examples including masked language modeling and next-token prediction. In molecular…

The impressive performance of Large Language Model (LLM) has prompted researchers to develop Multi-modal LLM (MLLM), which has shown great potential for various multi-modal tasks. However, current MLLM often struggles to effectively address…

Designing accurate deep learning models for molecular property prediction plays an increasingly essential role in drug and material discovery. Recently, due to the scarcity of labeled molecules, self-supervised learning methods for learning…

While self-supervised graph pretraining techniques have shown promising results in various domains, their application still experiences challenges of limited topology learning, human knowledge dependency, and incompetent multi-level…

While the Contrastive Language-Image Pretraining(CLIP) model has achieved remarkable success in a variety of downstream vison language understanding tasks, enhancing its capability for fine-grained image-text alignment remains an active…