相关论文: Molecular Graph Representation Learning Integratin…

While Large Language Models (LLMs) have shown exceptional generalization capabilities, their ability to process graph data, such as molecular structures, remains limited. To bridge this gap, this paper proposes Graph2Token, an efficient…

Accurately predicting drug-target binding affinity (DTA) in silico is a key task in drug discovery. Most of the conventional DTA prediction methods are simulation-based, which rely heavily on domain knowledge or the assumption of having the…

Due to their excellent drug-like and pharmacokinetic properties, small molecule drugs are widely used to treat various diseases, making them a critical component of drug discovery. In recent years, with the rapid development of deep…

Accurate extraction of molecular representations is a critical step in the drug discovery process. In recent years, significant progress has been made in molecular representation learning methods, among which multi-modal molecular…

Large language models (LLMs) have achieved remarkable performance on diverse benchmarks, yet existing evaluation practices largely rely on coarse summary metrics that obscure underlying reasoning abilities. In this work, we propose novel…

Effective molecular representation learning is of great importance to facilitate molecular property prediction, which is a fundamental task for the drug and material industry. Recent advances in graph neural networks (GNNs) have shown great…

Large pre-trained vision-language models, such as CLIP, have shown remarkable generalization capabilities across various tasks when appropriate text prompts are provided. However, adapting these models to specific domains, like remote…

In recent years, Large Language Models (LLMs) have achieved significant success in natural language processing (NLP) and various interdisciplinary areas. However, applying LLMs to chemistry is a complex task that requires specialized domain…

In this paper, we present a novel diagnostic framework that integrates Knowledge Graphs (KGs) and Large Language Models (LLMs) to support system diagnostics in high-reliability systems such as nuclear power plants. Traditional diagnostic…

Molecular representation learning is pivotal for various molecular property prediction tasks related to drug discovery. Robust and accurate benchmarks are essential for refining and validating current methods. Existing molecular property…

Recent advancements in computational chemistry have leveraged the power of trans-former-based language models, such as MoLFormer, pre-trained using a vast amount of simplified molecular-input line-entry system (SMILES) sequences, to…

Leveraging domain knowledge including fingerprints and functional groups in molecular representation learning is crucial for chemical property prediction and drug discovery. When modeling the relation between graph structure and molecular…

Molecular property prediction with deep learning has gained much attention over the past years. Owing to the scarcity of labeled molecules, there has been growing interest in self-supervised learning methods that learn generalizable…

The recommendation of medication is a vital aspect of intelligent healthcare systems, as it involves prescribing the most suitable drugs based on a patient's specific health needs. Unfortunately, many sophisticated models currently in use…

Large Language Models (LLMs) have emerged as powerful tools in the field of Natural Language Processing (NLP) and have recently gained significant attention in the domain of Recommendation Systems (RS). These models, trained on massive…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

Knowledge retrieval with multi-modal queries plays a crucial role in supporting knowledge-intensive multi-modal applications. However, existing methods face challenges in terms of their effectiveness and training efficiency, especially when…

The emergence of Large Language Models (LLMs) has achieved tremendous success in the field of Natural Language Processing owing to diverse training paradigms that empower LLMs to effectively capture intricate linguistic patterns and…

In Natural Language Processing (NLP), Machine Reading Comprehension (MRC) is the task of answering a question based on a given context. To handle questions in the medical domain, modern language models such as BioBERT, SciBERT and even…

Molecular Relational Learning (MRL) aims to understand interactions between molecular pairs, playing a critical role in advancing biochemical research. With the recent development of large language models (LLMs), a growing number of studies…