相关论文: IR-Agent: Expert-Inspired LLM Agents for Structure…

Infrared spectroscopy enables rapid, non destructive analysis of chemical and material properties, yet high dimensional signals and overlapping bands hinder conventional chemometric methods. Large language models (LLMs), with strong…

Interpreting spectroscopy data is a critical bottleneck in automating chemical research and industrial characterization. Particularly within infrared (IR) spectroscopy, identifying compounds in complex, liquid-phase chemical mixtures…

Infrared (IR) spectroscopy is a pivotal technique in chemical research for elucidating molecular structures and dynamics through vibrational and rotational transitions. However, the intricate molecular fingerprints characterized by unique…

Accurately predicting infrared (IR) spectra in computational chemistry using ab initio methods remains a challenge. Current approaches often rely on an empirical approach or on tedious anharmonic calculations, mainly adapted to semi-rigid…

Infrared (IR) spectroscopy, a type of vibrational spectroscopy, is widely used for molecular structure determination and provides critical structural information for chemists. However, existing approaches for recovering molecular structures…

Earth observation (EO) is essential for understanding the evolving states of the Earth system. Although recent MLLMs have advanced EO research, they still lack the capability to tackle complex tasks that require multi-step reasoning and the…

Intelligent spectroscopy serves as a pivotal element in AI-driven closed-loop scientific discovery, functioning as the critical bridge between matter structure and artificial intelligence. However, conventional expert-dependent spectral…

To fully expedite AI-powered chemical research, high-quality chemical databases are the foundation. Automatic extraction of chemical information from the literature is essential for constructing reaction databases, but it is currently…

Artificial Intelligence (AI) is accelerating the transformation of scientific research paradigms, not only enhancing research efficiency but also driving innovation. We introduce InternAgent, a unified closed-loop multi-agent framework to…

Pharmaceutical patents play a vital role in biochemical industries, especially in drug discovery, providing researchers with unique early access to data, experimental results, and research insights. With the advancement of machine learning,…

Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…

Dermatological diagnosis requires integrating fine-grained visual perception with expert clinical knowledge. Although Multimodal Large Language Models (MLLMs) facilitate interactive medical image analysis, their application in dermatology…

Infrared (IR) spectroscopy is a pivotal analytical tool as it provides real-time molecular insight into material structures and enables the observation of reaction intermediates in situ. However, interpreting IR spectra often requires…

Molecular structure elucidation from spectroscopic data is a long-standing challenge in Chemistry, traditionally requiring expert interpretation. We introduce NMIRacle, a two-stage generative framework that builds upon recent paradigms in…

High-dimensional data remains a pervasive challenge in machine learning, often undermining model interpretability and computational efficiency. While Large Language Models (LLMs) have shown promise for dimensionality reduction through…

Non-destructive testing (NDT), particularly X-ray inspection, is vital for industrial quality assurance, yet existing deep-learning-based approaches often lack interactivity, interpretability, and the capacity for critical self-assessment,…

Automated molecular structure elucidation remains challenging, as existing approaches often depend on pre-compiled databases or restrict themselves to single spectroscopic modalities. Here we introduce SpectraLLM, a large language model…

With their high information density and intuitive readability, charts have become the de facto medium for data analysis and communication across disciplines. Recent multimodal large language models (MLLMs) have made notable progress in…

Advancements in large language models (LLMs) allow them to address diverse questions using human-like interfaces. Still, limitations in their training prevent them from answering accurately in scenarios that could benefit from multiple…

Medical Large Vision-Language Models (Med-LVLMs) have been widely adopted for medical report generation. Despite Med-LVLMs producing state-of-the-art performance, they exhibit a bias toward predicting all findings as normal, leading to…