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

Recent efforts of multimodal Transformers have improved Visually Rich Document Understanding (VrDU) tasks via incorporating visual and textual information. However, existing approaches mainly focus on fine-grained elements such as words and…

Molecular representation learning methods typically tokenize molecules as individual atoms or use rigid, rule-based fragment decompositions, limiting their ability to capture meaningful chemical substructure context. We introduce…

Molecular property prediction is an increasingly critical task within drug discovery and development. Typically, neural networks can learn molecular properties using graph-based, language-based or feature-based methods. Recent advances in…

The problem of accelerating drug discovery relies heavily on automatic tools to optimize precursor molecules to afford them with better biochemical properties. Our work in this paper substantially extends prior state-of-the-art on…

In recent years, Multimodal Large Language Models (MLLMs) have achieved remarkable progress on a wide range of multimodal benchmarks. Despite these advances, most existing benchmarks mainly focus on single-image or multi-image…

Large language models (LLMs) are increasingly recognized as powerful tools for scientific discovery, particularly in molecular science. A fundamental requirement for these models is the ability to accurately understand molecular structures,…

Deep learning is now widely used in drug discovery, providing significant acceleration and cost reduction. As the most fundamental building block, molecular representation is essential for predicting molecular properties to enable various…

The integration of molecular and natural language representations has emerged as a focal point in molecular science, with recent advancements in Language Models (LMs) demonstrating significant potential for comprehensive modeling of both…

Vision-language models (VLMs) have made substantial progress across a wide range of visual question answering benchmarks, spanning visual reasoning, document understanding, and multimodal dialogue. These improvements are evident in a wide…

Machine learning for molecules holds great potential for efficiently exploring the vast chemical space and thus streamlining the drug discovery process by facilitating the design of new therapeutic molecules. Deep generative models have…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Unsupervised large-scale vision-language pre-training has shown promising advances on various downstream tasks. Existing methods often model the cross-modal interaction either via the similarity of the global feature of each modality which…

How to produce expressive molecular representations is a fundamental challenge in AI-driven drug discovery. Graph neural network (GNN) has emerged as a powerful technique for modeling molecular data. However, previous supervised approaches…

Molecular property prediction (MPP) is a cornerstone of drug discovery and materials science, yet conventional deep learning approaches depend on large labeled datasets that are often unavailable. Few-shot Molecular property prediction…

Language Models (LMs) have demonstrated impressive molecule understanding ability on various 1D text-related tasks. However, they inherently lack 2D graph perception - a critical ability of human professionals in comprehending molecules'…

This paper addresses the problems of missing reasoning chains and insufficient entity-level semantic understanding in large language models when dealing with tasks that require structured knowledge. It proposes a fine-tuning algorithm…

Procuring expressive molecular representations underpins AI-driven molecule design and scientific discovery. The research mainly focuses on atom-level homogeneous molecular graphs, ignoring the rich information in subgraphs or motifs.…

For several decades, chemical knowledge has been published in written text, and there have been many attempts to make it accessible, for example, by transforming such natural language text to a structured format. Although the discovered…

We revisit the effectiveness of topological descriptors for molecular graph classification and design a simple, yet strong baseline. We demonstrate that a simple approach to feature engineering - employing histogram aggregation of edge…

Large-scale contrastive pre-training produces powerful Vision-and-Language Models (VLMs) capable of generating representations (embeddings) effective for a wide variety of visual and multimodal tasks. However, these pretrained embeddings…