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

We introduce a multicrossmodal LLM-agent framework motivated by the growing volume and diversity of materials-science data ranging from high-resolution microscopy and dynamic simulation videos to tabular experiment logs and sprawling…

While Large Language Models (LLMs) have revolutionized scientific text processing, they exhibit a significant capability gap when interpreting chemical reaction diagrams. We identify two fundamental bottlenecks restricting current systems:…

Large Vision-Language Models (LVLMs) are capable of handling diverse data types such as imaging, text, and physiological signals, and can be applied in various fields. In the medical field, LVLMs have a high potential to offer substantial…

Recent advances in materials discovery have been driven by structure-based models, particularly those using crystal graphs. While effective for computational datasets, these models are impractical for real-world applications where atomic…

Multimodal large language models (MLLMs), which integrate language and visual cues for problem-solving, are crucial for advancing artificial general intelligence (AGI). However, current benchmarks for measuring the intelligence of MLLMs…

General-purpose 3D modeling in chemistry encompasses molecules and materials, requiring both generative and predictive capabilities. However, most existing AI approaches are optimized for a single domain (molecules or materials) and a…

Chemical reactions are the fundamental building blocks of drug design and organic chemistry research. In recent years, there has been a growing need for a large-scale deep-learning framework that can efficiently capture the basic rules of…

This paper presents an innovative large language model (LLM)-based robotic system for enhancing multi-modal human-robot interaction (HRI). Traditional HRI systems relied on complex designs for intent estimation, reasoning, and behavior…

Chemists in search of structure-property relationships face great challenges due to limited high quality, concordant datasets. Machine learning (ML) has significantly advanced predictive capabilities in chemical sciences, but these modern…

Recent advances in generative AI have accelerated the discovery of novel chemicals and materials. However, scaling these discoveries to industrial production remains a major bottleneck due to the synthesis gap -- the need to develop…

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…

Current SMILES-based diffusion models for molecule generation typically support only unimodal constraint. They inject conditioning signals at the start of the training process and require retraining a new model from scratch whenever the…

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…

The recent surge in Multimodal Large Language Models (MLLMs) has showcased their remarkable potential for achieving generalized intelligence by integrating visual understanding into Large Language Models.Nevertheless, the sheer model size…

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…

Multi-modal graphs, which integrate diverse multi-modal features and relations, are ubiquitous in real-world applications. However, existing multi-modal graph learning methods are typically trained from scratch for specific graph data and…

The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viable alternative to traditional quantum mechanical (QM)…

Multimodal artificial intelligence (AI) integrates diverse types of data via machine learning to improve understanding, prediction, and decision-making across disciplines such as healthcare, science, and engineering. However, most…

Biomedical data is inherently multimodal, consisting of electronic health records, medical imaging, digital pathology, genome sequencing, wearable sensors, and more. The application of artificial intelligence tools to these multifaceted…

Scientific reasoning, the process through which humans apply logic, evidence, and critical thinking to explore and interpret scientific phenomena, is essential in advancing knowledge reasoning across diverse fields. However, despite…