相关论文: Text-Augmented Multimodal LLMs for Chemical Reacti…

Medical Decision-Making (MDM) is a multi-faceted process that requires clinicians to assess complex multi-modal patient data patient, often collaboratively. Large Language Models (LLMs) promise to streamline this process by synthesizing…

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…

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…

Traditional Reinforcement Learning (RL) suffers from replicating human-like behaviors, generalizing effectively in multi-agent scenarios, and overcoming inherent interpretability issues.These tasks are compounded when deep environment…

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…

While Vision-Language Models (VLMs) have demonstrated significant potential in chemical visual understanding, current models are predominantly optimized for direct visual question-answering tasks. This paradigm often results in "black-box"…

The discovery of new catalysts is essential for the design of new and more efficient chemical processes in order to transition to a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic…

Large Language Models (LLMs) have become increasingly capable as tool-using agents, with benchmarks spanning diverse general agentic tasks. Yet rigorous evaluation of scientific tool use remains limited. In chemistry, recent agents can plan…

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…

Large language models (LLMs) show promise for aiding graduate level education, but are limited by their training data and potential confabulations. We developed ChemTAsk, an open-source pipeline that combines LLMs with retrieval-augmented…

The application of the Multi-modal Large Language Models (MLLMs) in medical clinical scenarios remains underexplored. Previous benchmarks only focus on the capacity of the MLLMs in medical visual question-answering (VQA) or report…

This paper focuses on using natural language descriptions to enhance predictive models in the chemistry field. Conventionally, chemoinformatics models are trained with extensive structured data manually extracted from the literature. In…

Chemical reactivity models are developed to predict chemical reaction outcomes in the form of classification (success/failure) or regression (product yield) tasks. The vast majority of the reported models are trained solely on chemical…

Large language models (LLMs) exhibit remarkable performance improvement through in-context learning (ICL) by leveraging task-specific examples in the input. However, the mechanisms behind this improvement remain elusive. In this work, we…

Recent advancements in long-context language models (LCLMs) promise to transform Retrieval-Augmented Generation (RAG) by simplifying pipelines. With their expanded context windows, LCLMs can process entire knowledge bases and perform…

Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug development. Although recent machine learning (ML) research has…

LLMs confront inherent limitations in terms of its knowledge, memory, and action. The retrieval augmentation stands as a vital mechanism to address these limitations, which brings in useful information from external sources to augment the…

Retrieval-Augmented Large Language Models (LLMs), which integrate external knowledge, have shown remarkable performance in medical domains, including clinical diagnosis. However, existing RAG methods often struggle to tailor retrieval…

There has been a growing interest in developing learner models to enhance learning and teaching experiences in educational environments. However, existing works have primarily focused on structured environments relying on meticulously…

Recent advancements in Large Multimodal Models (LMMs) have attracted interest in their generalization capability with only a few samples in the prompt. This progress is particularly relevant to the medical domain, where the quality and…