相关论文: Assay2Mol: large language model-based drug design …

This paper presents a comprehensive evaluation of cost-efficient Large Language Models (LLMs) for diverse biomedical tasks spanning both text and image modalities. We evaluated a range of closed-source and open-source LLMs on tasks such as…

Accurate molecular property prediction (MPP) is a critical step in modern drug development. However, the scarcity of experimental validation data poses a significant challenge to AI-driven research paradigms. Under few-shot learning…

The recent success of large foundation models in artificial intelligence has prompted the emergence of chemical pre-trained models. Despite the growing interest in large molecular pre-trained models that provide informative representations…

Molecular representation learning plays a crucial role in advancing applications such as drug discovery and material design. Existing work leverages 2D and 3D modalities of molecular information for pre-training, aiming to capture…

The field of chemistry and Artificial Intelligence (AI) intersection is an area of active research that aims to accelerate scientific discovery. The integration of large language models (LLMs) with scientific modalities has shown…

Drug discovery is a complex and resource-intensive process, making early prediction of approval outcomes critical for optimizing research investments. While classical machine learning and deep learning methods have shown promise in drug…

Objects are usually associated with multiple attributes, and these attributes often exhibit high correlations. Modeling complex relationships between attributes poses a great challenge for multi-attribute learning. This paper proposes a…

Machine learning accelerates molecular property prediction, yet state-of-the-art Large Language Models and Graph Neural Networks operate as black boxes. In drug discovery, where safety is critical, this opacity risks masking false…

Large Language Models (LLMs) have demonstrated surprising performance across various natural language processing tasks. Recently, medical LLMs enhanced with domain-specific knowledge have exhibited excellent capabilities in medical…

Large language models (LLMs) are a class of artificial intelligence models based on deep learning, which have great performance in various tasks, especially in natural language processing (NLP). Large language models typically consist of…

Discovery of the molecular candidates for applications in drug targets, biomolecular systems, catalysts, photovoltaics, organic electronics, and batteries, necessitates development of machine learning algorithms capable of rapid exploration…

This paper introduces a system that integrates large language models (LLMs) into the clinical trial retrieval process, enhancing the effectiveness of matching patients with eligible trials while maintaining information privacy and allowing…

Protein-Text Question Answering (QA) is crucial for interpreting biological sequences through natural language. The integration of Large Language Models (LLMs) with Retrieval-Augmented Generation (RAG) that efficiently leverages biological…

Molecular relational learning (MRL) is crucial for understanding the interaction behaviors between molecular pairs, a critical aspect of drug discovery and development. However, the large feasible model space of MRL poses significant…

Molecule-text modeling, which aims to facilitate molecule-relevant tasks with a textual interface and textual knowledge, is an emerging research direction. Beyond single molecules, studying reaction-text modeling holds promise for helping…

A plethora of protein language models have been released in recent years. Yet comparatively little work has addressed how to best sample from them to optimize desired biological properties. We fill this gap by proposing a flexible,…

Can we leverage LLMs to model the process of discovering novel language model (LM) architectures? Inspired by real research, we propose a multi-agent LLM approach that simulates the conventional stages of research, from ideation and…

BACKGROUND: The amount of biomedical literature is rapidly growing and it is becoming increasingly difficult to keep manually curated knowledge bases and ontologies up-to-date. In this study we applied the word2vec deep learning toolkit to…

Recent advancements in large language models (LLMs) have demonstrated impressive performance in molecular generation, which offers potential to accelerate drug discovery. However, the current LLMs overlook a critical requirement for drug…

Mining large corpora can generate useful discoveries but is time-consuming for humans. We formulate a new task, D5, that automatically discovers differences between two large corpora in a goal-driven way. The task input is a problem…