相关论文: GIMLET: A Unified Graph-Text Model for Instruction…

Pretrained Language Models (PLMs) benefit from external knowledge stored in graph structures for various downstream tasks. However, bridging the modality gap between graph structures and text remains a significant challenge. Traditional…

Large Language Models (LLMs) have demonstrated remarkable generalization and instruction-following capabilities with instruction tuning. The advancements in LLMs and instruction tuning have led to the development of Large Vision-Language…

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…

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…

This paper presents VisLingInstruct, a novel approach to advancing Multi-Modal Language Models (MMLMs) in zero-shot learning. Current MMLMs show impressive zero-shot abilities in multi-modal tasks, but their performance depends heavily on…

The core of molecular dynamics simulation fundamentally lies in the interatomic potential. Traditional empirical potentials lack accuracy, while first-principles methods are computationally prohibitive. Machine learning interatomic…

Text-rich graphs, which exhibit rich textual information on nodes and edges, are prevalent across a wide range of real-world business applications. Large Language Models (LLMs) have demonstrated remarkable abilities in understanding text,…

Molecular representation learning is fundamental for many drug related applications. Most existing molecular pre-training models are limited in using single molecular modality, either SMILES or graph representation. To effectively leverage…

Integrating image and text data through multi-modal learning has emerged as a new approach in medical imaging research, following its successful deployment in computer vision. While considerable efforts have been dedicated to establishing…

Zero-shot Learners are models capable of predicting unseen classes. In this work, we propose a Zero-shot Learning approach for text categorization. Our method involves training model on a large corpus of sentences to learn the relationship…

Historical text normalization often relies on small training datasets. Recent work has shown that multi-task learning can lead to significant improvements by exploiting synergies with related datasets, but there has been no systematic study…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

With the emergence of Transformer architectures and their powerful understanding of textual data, a new horizon has opened up to predict the molecular properties based on text description. While SMILES are the most common form of…

Foundational vision-language models such as CLIP are becoming a new paradigm in vision, due to their excellent generalization abilities. However, adapting these models for downstream tasks while maintaining their generalization remains a…

Recent advances in machine learning for molecules exhibit great potential for facilitating drug discovery from in silico predictions. Most models for molecule generation rely on the decomposition of molecules into frequently occurring…

This paper studies unsupervised/self-supervised whole-graph representation learning, which is critical in many tasks such as molecule properties prediction in drug and material discovery. Existing methods mainly focus on preserving the…

Recent approaches have shown that training deep neural networks directly on large-scale image-text pair collections enables zero-shot transfer on various recognition tasks. One central issue is how this can be generalized to object…

Graph neural networks have been demonstrated as a powerful paradigm for effectively learning graph-structured data on the web and mining content from it.Current leading graph models require a large number of labeled samples for training,…

Large pre-trained language models (PLMs) have made significant progress in encoding world knowledge and spawned a new set of learning paradigms including zero-shot, few-shot, and in-context learning. Many language tasks can be modeled as a…

In recent years, artificial intelligence has played an important role on accelerating the whole process of drug discovery. Various of molecular representation schemes of different modals (e.g. textual sequence or graph) are developed. By…