Related papers: How well can off-the-shelf LLMs elucidate molecula…

In the field of chemical engineering, traditional data-processing and prediction methods face significant challenges. Machine-learning and large-language models (LLMs) also have their respective limitations. This paper explores the…

Recently, large language models (LLMs) have shown significant progress, approaching human perception levels. In this work, we demonstrate that despite these advances, LLMs still struggle to reason using molecular structural information.…

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…

Applications of machine learning in chemistry are often limited by the scarcity and expense of labeled data, restricting traditional supervised methods. In this work, we introduce a framework for molecular reasoning using general-purpose…

Large Language Models (LLMs) excel in diverse areas, yet struggle with complex scientific reasoning, especially in the field of chemistry. Different from the simple chemistry tasks (e.g., molecule classification) addressed in previous…

A common approach for teaching large language models (LLMs) to reason is to train on chain-of-thought (CoT) traces of in-distribution reasoning problems, but such annotated data is costly to obtain for every problem of interest. We want…

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…

Large Language Models (LLMs) face significant accuracy degradation due to insufficient reasoning ability when dealing with complex and abstract tasks. Thought structures such as Chain of Thought (CoT) and Tree of Thought (ToT) focus on…

Chain-of-Thought (CoT) prompting has been shown to be effective in eliciting structured reasoning (i.e., CoT reasoning) from large language models (LLMs). Regardless of its popularity, recent studies expose its failures in some reasoning…

Chain-of-Thought (CoT) prompting has marked a significant advancement in enhancing the reasoning capabilities of large language models (LLMs). Previous studies have developed various extensions of CoT, which focus primarily on enhancing…

Chain-of-Thought (CoT) is a technique that guides Large Language Models (LLMs) to decompose complex tasks into multi-step reasoning through intermediate steps in natural language form. Briefly, CoT enables LLMs to think step by step.…

Chain-of-thought emerges as a promising technique for eliciting reasoning capabilities from Large Language Models (LLMs). However, it does not always improve task performance or accurately represent reasoning processes, leaving unresolved…

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…

Recent advances in test-time scaling have enabled Large Language Models (LLMs) to display sophisticated reasoning abilities via extended Chain-of-Thought (CoT) generation. Despite their potential, these Reasoning LLMs (RLMs) often…

Molecular structure elucidation involves deducing a molecule's structure from various types of spectral data, which is crucial in chemical experimental analysis. While large language models (LLMs) have shown remarkable proficiency in…

Recent advances in reasoning with large language models (LLMs) have popularized Long Chain-of-Thought (LCoT), a strategy that encourages deliberate and step-by-step reasoning before producing a final answer. While LCoTs have enabled…

Chain-of-thought (CoT) reasoning enhances performance of large language models, but questions remain about whether these reasoning traces faithfully reflect the internal processes of the model. We present the first comprehensive study of…

Recent studies have discovered that Chain-of-Thought prompting (CoT) can dramatically improve the performance of Large Language Models (LLMs), particularly when dealing with complex tasks involving mathematics or reasoning. Despite the…

Large Language Models (LLMs) excel in reasoning tasks through Chain-of-Thought (CoT) prompting. However, CoT prompting greatly increases computational demands, which has prompted growing interest in distilling CoT capabilities into Small…

Molecular property prediction has gained significant attention due to its transformative potential in multiple scientific disciplines. Conventionally, a molecule graph can be represented either as a graph-structured data or a SMILES text.…