相关论文: CACTUS: Chemistry Agent Connecting Tool-Usage to S…

Clinical Decision Support Systems (CDSS) utilize evidence-based knowledge and patient data to offer real-time recommendations, with Large Language Models (LLMs) emerging as a promising tool to generate plain-text explanations for medical…

Large Reasoning Models (LRMs) like o3 and DeepSeek-R1 have achieved remarkable progress in reasoning tasks with long cot. However, they remain computationally inefficient and struggle with accuracy when solving problems requiring complex…

Large language models (LLMs) have large potential for molecular optimization, as they can gather external chemistry tools and enable collaborative interactions to iteratively refine molecular candidates. However, this potential remains…

Large Language Models (LLMs) have demonstrated potential in code generation, yet they struggle with the multi-step, stateful reasoning required for offensive cybersecurity operations. Existing research often relies on static benchmarks that…

In this study, we propose a structured methodology that utilizes large language models (LLMs) in a cost-efficient and parsimonious manner, integrating the strengths of scholars and machines while offsetting their respective weaknesses. Our…

Large language models (LLMs) and vision-language models (VLMs) have the potential to transform biological research by enabling autonomous experimentation. Yet, their application remains constrained by rigid protocol design, limited…

As Large Language Models (LLMs) rapidly evolve, their influence in science is becoming increasingly prominent. The emerging capabilities of LLMs in task generalization and free-form dialogue can significantly advance fields like chemistry…

Computer-aided synthesis planning (CASP) has long been envisioned as a complementary tool for synthetic chemists. However, existing frameworks often lack mechanisms to allow interaction with human experts, limiting their ability to…

The startling success of ChatGPT and other large language models (LLMs) using transformer-based generative neural network architecture in applications such as natural language processing and image synthesis has many researchers excited…

Chemical reasoning usually involves complex, multi-step processes that demand precise calculations, where even minor errors can lead to cascading failures. Furthermore, large language models (LLMs) encounter difficulties handling…

Catalysts are essential for accelerating chemical reactions and enhancing selectivity, which is crucial for the sustainable production of energy, materials, and bioactive compounds. Catalyst discovery is fundamental yet challenging in…

Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This…

Interpretability tools that offer explanations in the form of a dialogue have demonstrated their efficacy in enhancing users' understanding (Slack et al., 2023; Shen et al., 2023), as one-off explanations may fall short in providing…

Importance: We introduce a novel Retrieval Augmented Generation (RAG)-Large Language Model (LLM) framework as a Clinical Decision Support Systems (CDSS) to support safe medication prescription. Objective: To evaluate the efficacy of…

Large language models (LLMs) are increasingly applied to scientific research, yet existing evaluations often fail to reflect the fine-grained capabilities required in practice. Most benchmarks are manually curated or domain-generic,…

Large language models (LLMs) have made impressive progress in chemistry applications. However, the community lacks an LLM specifically designed for chemistry. The main challenges are two-fold: firstly, most chemical data and scientific…

Large language models (LLMs) have created new opportunities to enhance the efficiency of scholarly activities; however, challenges persist in the ethical deployment of AI assistance, including (1) the trustworthiness of AI-generated…

We show that large language model (LLMs) can be transformed via supervised fine-tuning (SFT) of engineered prompts into SmileyLlama for exploring the chemical space of drug molecules. We benchmark SmileyLlama against pre-trained LLMs and…

In the rapidly evolving domain of artificial intelligence, Large Language Models (LLMs) play a crucial role due to their advanced text processing and generation abilities. This study introduces a new strategy aimed at harnessing on-device…

Therapeutic development is a costly and high-risk endeavor that is often plagued by high failure rates. To address this, we introduce TxGemma, a suite of efficient, generalist large language models (LLMs) capable of therapeutic property…