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Efficient multi-hop reasoning requires Large Language Models (LLMs) based agents to acquire high-value external knowledge iteratively. Previous work has explored reinforcement learning (RL) to train LLMs to perform search-based document…

Large language models (LLMs) have significantly advanced natural language processing, particularly through the integration of external tools and APIs. However, their effectiveness is frequently hampered by parameter mis-filling during tool…

Developing therapeutics is a lengthy and expensive process that requires the satisfaction of many different criteria, and AI models capable of expediting the process would be invaluable. However, the majority of current AI approaches…

Recently, large language models(LLMs) have played an increasingly important role in solving a wide range of NLP tasks, leveraging their capabilities of natural language understanding and generating. Integration with external tools further…

Multimodal Large Language Models (MLLMs) have seen growing adoption across various scientific disciplines. These advancements encourage the investigation of molecule-text modeling within synthetic chemistry, a field dedicated to designing…

Large language models (LLMs) have large potential for molecular optimization, as they can gather external chemistry tools and enable collaborative interactions to iteratively refine molecular candidates. However, this potential remains…

Scientific discovery plays a pivotal role in advancing human society, and recent progress in large language models (LLMs) suggests their potential to accelerate this process. However, it remains unclear whether LLMs can autonomously…

Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort…

Catalysts are essential for accelerating chemical reactions and enhancing selectivity, which is crucial for the sustainable production of energy, materials, and bioactive compounds. Catalyst discovery is fundamental yet challenging in…

Augmenting large language models (LLMs) with external tools has emerged as a promising approach to solving complex problems. However, traditional methods, which finetune LLMs with tool demonstration data, can be both costly and restricted…

Recently, the impressive performance of large language models (LLMs) on a wide range of tasks has attracted an increasing number of attempts to apply LLMs in drug discovery. However, molecule optimization, a critical task in the drug…

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…

Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and…

Large Language Models (LLMs) have become extremely potent instruments with exceptional capacities for comprehending and producing human-like text in a wide range of applications. However, the increasing size and complexity of LLMs present…

Large language models (LLMs) have shown limitations in tasks requiring complex logical reasoning and multi-step problem-solving. To address these challenges, researchers have employed carefully designed prompts and flowcharts, simulating…

Test-time scaling (TTS) has become an effective approach for improving large language model performance by allocating additional computation during inference. However, existing TTS strategies are largely hand-crafted: researchers manually…

Large Language Models (LLMs) exhibit strong general reasoning but struggle in molecular science due to the lack of explicit chemical priors in standard string representations. Current solutions face a fundamental dilemma. Training-based…

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…

A broad use case of large language models (LLMs) is in goal-directed decision-making tasks (or "agent" tasks), where an LLM needs to not just generate completions for a given prompt, but rather make intelligent decisions over a multi-turn…

Since the rise of Large Language Models (LLMs) a couple of years ago, researchers in metaheuristics (MHs) have wondered how to use their power in a beneficial way within their algorithms. This paper introduces a novel approach that…