相关论文: ChemDFM-X: Towards Large Multimodal Model for Chem…

To advance foundation Large Language Models (LLMs) for combustion science, this study presents the first end-to-end framework for developing domain-specialized models for the combustion community. The framework comprises an AI-ready…

The advancement and extensive application of large language models (LLMs) have been remarkable, including their use in scientific research assistance. However, these models often generate scientifically incorrect or unsafe responses, and in…

CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous catalysis and molecular modeling. By integrating job preparation,…

This survey and application guide to multimodal large language models(MLLMs) explores the rapidly developing field of MLLMs, examining their architectures, applications, and impact on AI and Generative Models. Starting with foundational…

Large language models (LLMs) are beginning to reshape how chemists plan and run reactions in organic synthesis. Trained on millions of reported transformations, these text-based models can propose synthetic routes, forecast reaction…

Nanomaterial-protein interactions (NPI) are pivotal to realizing the therapeutic and diagnostic potential of nanomaterials. Although AI promises to accelerate mechanistic understanding and enable rational nanomaterial design, robust…

Large Language Models are versatile, general-purpose tools with a wide range of applications. Recently, the advent of "reasoning models" has led to substantial improvements in their abilities in advanced problem-solving domains such as…

The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the…

Recent advances in large language models (LLMs) have demonstrated transformative potential across diverse fields. While LLMs have been applied to molecular simplified molecular input line entry system (SMILES) in computer-aided synthesis…

Large multimodal models (LMMs) have garnered wide-spread attention and interest within the artificial intelligence research and industrial communities, owing to their remarkable capability in multimodal understanding, reasoning, and…

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…

Large language models (LLMs) are increasingly recognized as powerful tools for scientific discovery, particularly in molecular science. A fundamental requirement for these models is the ability to accurately understand molecular structures,…

Metal additive manufacturing (AM) involves complex interdependencies among processes, materials, feedstock, and post-processing steps. However, the underlying relationships and domain knowledge remain fragmented across literature and static…

Multimodal large language models (MLLMs) have shown remarkable performance in vision-language tasks. However, existing MLLMs are primarily trained on generic datasets, limiting their ability to reason on domain-specific visual cues such as…

Automated depression diagnosis aims to analyze multimodal information from interview videos to predict participants' depression scores. Previous studies often lack clear explanations of how these scores were determined, limiting their…

While automated chemical tools excel at specific tasks, they have struggled to capture the strategic thinking that characterizes expert chemical reasoning. Here we demonstrate that large language models (LLMs) can serve as powerful tools…

Multimodal Large Models (MLMs) are becoming a significant research focus, combining powerful large language models with multimodal learning to perform complex tasks across different data modalities. This review explores the latest…

Foundation models have been transformational in machine learning fields such as natural language processing and computer vision. Similar success in atomic property prediction has been limited due to the challenges of training effective…

Large Language Models (LLMs) have gained popularity in task planning for long-horizon manipulation tasks. To enhance the validity of LLM-generated plans, visual demonstrations and online videos have been widely employed to guide the…

Recent AI research plots a promising future of automatic chemical reactions within the chemistry society. This study proposes Chemist-X, a comprehensive AI agent that automates the reaction condition optimization (RCO) task in chemical…