相关论文: Chem4DLLM: 4D Multimodal LLMs for Chemical Dynamic…

In the real world, a molecule is a 3D geometric structure. Compared to 1D SMILES sequences and 2D molecular graphs, 3D molecules represent the most informative molecular modality. Despite the rapid progress of autoregressive-based language…

Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, we propose…

Understanding dynamic outdoor environments requires capturing complex object interactions and their evolution over time. LiDAR-based 4D point clouds provide precise spatial geometry and rich temporal cues, making them ideal for representing…

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…

Atomized chemical knowledge, such as functional group information of molecules and reactions, plays a pivotal intermediate role in the reasoning process that connects molecular structures with their properties and reactivities. While large…

Large Language Models (LLMs) are widely used across various scenarios due to their exceptional reasoning capabilities and natural language understanding. While LLMs demonstrate strong performance in tasks involving mathematics and coding,…

While large language models (LLMs) with Chain-of-Thought (CoT) reasoning excel in mathematics and coding, their potential for systematic reasoning in chemistry, a domain demanding rigorous structural analysis for real-world tasks like drug…

Chemical reaction and retrosynthesis prediction are fundamental tasks in drug discovery. Recently, large language models (LLMs) have shown potential in many domains. However, directly applying LLMs to these tasks faces two major challenges:…

Chemical reasoning inherently integrates visual, textual, and symbolic modalities, yet existing benchmarks rarely capture this complexity, often relying on simple image-text pairs with limited chemical semantics. As a result, the actual…

Large Language Models (LLMs) have achieved remarkable success and have been applied across various scientific fields, including chemistry. However, many chemical tasks require the processing of visual information, which cannot be…

Prediction of complete step-by-step chemical reaction mechanisms (CRMs) remains a major challenge. Whereas the traditional approaches in CRM tasks rely on expert-driven experiments or costly quantum chemical computations, contemporary deep…

Molecular Relational Learning (MRL) aims to understand interactions between molecular pairs, playing a critical role in advancing biochemical research. With the recent development of large language models (LLMs), a growing number of studies…

The integration of Multimodal Large Language Models (MLLMs) into chemistry promises to revolutionize scientific discovery, yet their ability to comprehend the dense, graphical language of reactions within authentic literature remains…

Humans inhabit a physical 4D world where geometric structure and semantic content evolve over time, constituting a dynamic 4D reality (spatial with temporal dimension). While current Multimodal Large Language Models (MLLMs) excel in static…

With the widespread application of multimodal large language models in scientific intelligence, there is an urgent need for more challenging evaluation benchmarks to assess their ability to understand complex scientific data. Scientific…

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:…

Rapid developments of AI tools are expected to offer unprecedented assistance to the research of natural science including chemistry. However, neither existing unimodal task-specific specialist models nor emerging general large multimodal…

Language Models (LMs) have greatly influenced diverse domains. However, their inherent limitation in comprehending 3D molecular structures has considerably constrained their potential in the biomolecular domain. To bridge this gap, we focus…

Since the advent of machine learning, interpretability has remained a persistent challenge, becoming increasingly urgent as generative models support high-stakes applications in drug and material discovery. Recent advances in large language…

There is a growing interest in the role that LLMs play in chemistry which lead to an increased focus on the development of LLMs benchmarks tailored to chemical domains to assess the performance of LLMs across a spectrum of chemical tasks…