相关论文: Empowering Molecule Discovery for Molecule-Caption…

Molecule discovery is a pivotal research field, impacting everything from medicine to materials. Recently, Large Language Models (LLMs) have been widely adopted in molecular understanding and generation, serving as a bridge between the…

Molecular property prediction (MPP) is a fundamental and crucial task in drug discovery. However, prior methods are limited by the requirement for a large number of labeled molecules and their restricted ability to generalize for unseen and…

Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language, symbolic notations, with emerging extensions to incorporate multi-modal…

Large language models (LLMs) such as ChatGPT can produce coherent, cohesive, relevant, and fluent answers for various natural language processing (NLP) tasks. Taking document-level machine translation (MT) as a testbed, this paper provides…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Large language models (LLMs), such as ChatGPT/GPT-4, have proven to be powerful tools in promoting the user experience as an AI assistant. The continuous works are proposing multi-modal large language models (MLLM), empowering LLMs with the…

Molecules play a crucial role in biomedical research and discovery, particularly in the field of small molecule drug development. Given the rapid advancements in large language models, especially the recent emergence of reasoning models, it…

Large Language Models (LLMs) have demonstrated exceptional performance in biochemical tasks, especially the molecule caption translation task, which aims to bridge the gap between molecules and natural language texts. However, previous…

Scientific workflow systems are increasingly popular for expressing and executing complex data analysis pipelines over large datasets, as they offer reproducibility, dependability, and scalability of analyses by automatic parallelization on…

Large Language Models (LLMs) with their strong task-handling capabilities have shown remarkable advancements across a spectrum of fields, moving beyond natural language understanding. However, their proficiency within the chemistry domain…

Although Large Language Models (LLMs) have demonstrated remarkable code-generation ability, they still struggle with complex tasks. In real-world software development, humans usually tackle complex tasks through collaborative teamwork, a…

Recently, the impressive performance of large language models (LLMs) on a wide range of tasks has attracted an increasing number of attempts to apply LLMs in drug discovery. However, molecule optimization, a critical task in the drug…

Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and…

Scientific literature is growing exponentially, creating a critical bottleneck for researchers to efficiently synthesize knowledge. While general-purpose Large Language Models (LLMs) show potential in text processing, they often fail to…

Molecular Relational Learning (MRL), aiming to understand interactions between molecular pairs, plays a pivotal role in advancing biochemical research. Recently, the adoption of large language models (LLMs), known for their vast knowledge…

Large language models (LLMs) have shown impressive ability for open-domain NLP tasks. However, LLMs are sometimes too footloose for natural language understanding (NLU) tasks which always have restricted output and input format. Their…

Large Language Models (LLMs) have made great strides in areas such as language processing and computer vision. Despite the emergence of diverse techniques to improve few-shot learning capacity, current LLMs fall short in handling the…

Large language models (LLMs) exhibit outstanding performance in machine translation via in-context learning. In contrast to sentence-level translation, document-level translation (DOCMT) by LLMs based on in-context learning faces two major…

Understanding molecules is key to understanding organisms and driving advances in drug discovery, requiring interdisciplinary knowledge across chemistry and biology. Although large molecular language models have achieved notable success in…

Large language models (LLMs) have demonstrated their instruction-following capabilities and achieved powerful performance on various tasks. Inspired by their success, recent works in the molecular domain have led to the development of large…