相关论文: A Large Language Model for Chemistry and Retrosynt…

Deep learning has significantly advanced molecular modeling and design, enabling efficient understanding and discovery of novel molecules. In particular, large language models (LLMs) introduce a fresh research paradigm to tackle scientific…

Large language models (LLMs) have recently demonstrated promising capabilities in chemistry tasks while still facing challenges due to outdated pretraining knowledge and the difficulty of incorporating specialized chemical expertise. To…

While machine learning has transformed polymer design by enabling rapid property prediction and candidate generation, translating these designs into experimentally realizable materials remains a critical challenge. Traditionally, the…

Generative large language models (LLMs) have demonstrated exceptional proficiency in various natural language processing (NLP) tasks, including machine translation, question answering, text summarization, and natural language understanding.…

Entity Linking in natural language processing seeks to match text entities to their corresponding entries in a dictionary or knowledge base. Traditional approaches rely on contextual models, which can be complex, hard to train, and have…

Large Language Models (LLMs) have shown promising results on various language and vision tasks. Recently, there has been growing interest in applying LLMs to graph-based tasks, particularly on Text-Attributed Graphs (TAGs). However, most…

Chain-of-thought (CoT) prompting, which offers step-by-step problem-solving rationales, has impressively unlocked the reasoning potential of large language models (LLMs). Yet, the standard CoT is less effective in problems demanding…

With the rapid advancement of semiconductor technology, Electronic Design Automation (EDA) has become an increasingly knowledge-intensive and document-driven engineering domain. Although large language models (LLMs) have shown strong…

Information extraction and textual comprehension from materials literature are vital for developing an exhaustive knowledge base that enables accelerated materials discovery. Language models have demonstrated their capability to answer…

Recent regulatory initiatives like the European AI Act and relevant voices in the Machine Learning (ML) community stress the need to describe datasets along several key dimensions for trustworthy AI, such as the provenance processes and…

Integrating large language models (LLMs) into healthcare holds great potential but faces challenges. Pre-training LLMs from scratch for domains like medicine is resource-heavy and often unfeasible. On the other hand, sole reliance on…

This study investigates the effectiveness of Large Language Models (LLMs) in interpreting existing literature through a systematic review of the relationship between Environmental, Social, and Governance (ESG) factors and financial…

Multimodal Large Language Models (MLLMs) have seen growing adoption across various scientific disciplines. These advancements encourage the investigation of molecule-text modeling within synthetic chemistry, a field dedicated to designing…

Predicting cancer treatment outcomes requires models that are both accurate and interpretable, particularly in the presence of heterogeneous clinical data. While large language models (LLMs) have shown strong performance in biomedical NLP,…

Various template-based and template-free approaches have been proposed for single-step retrosynthesis prediction in recent years. While these approaches demonstrate strong performance from a data-driven metrics standpoint, many model…

While large language models (LLMs) have integrated images, adapting them to graphs remains challenging, limiting their applications in materials and drug design. This difficulty stems from the need for coherent autoregressive generation…

Domain-specific large language models (LLMs), typically developed by fine-tuning a pre-trained general-purpose LLM on specialized datasets, represent a significant advancement in applied AI. A common strategy in LLM fine-tuning is…

Reasoning models are large language models that emit a long chain-of-thought before answering, providing both higher accuracy and explicit reasoning for their response. A major question has been whether language model reasoning generalizes…

In this study, we introduced a new benchmark consisting of a curated dataset and a defined evaluation process to assess the compositional reasoning capabilities of large language models within the chemistry domain. We designed and validated…

Large Language Models (LLMs) have shown strong promise for mining Electronic Health Records (EHRs) by reasoning over longitudinal clinical information to capture context-rich patient trajectories. However, leveraging LLMs for structured…