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Large language model (LLM)-based agents that reason, plan, and act through tools, memory, and structured interaction are emerging as a promising paradigm for automating complex workflows. Recent systems such as OpenClaw and Claude Code…

Large Language Models (LLMs) excel in data synthesis but can be inaccurate in domain-specific tasks, which retrieval-augmented generation (RAG) systems address by leveraging user-provided data. However, RAGs require optimization in both…

The synthesis of complex natural products remains one of the grand challenges of organic chemistry. We present DeepRetro, a major advancement in computational retrosynthesis that enables the discovery of viable synthetic routes for complex…

Recent advances in large language models (LLMs) have shown great potential to accelerate drug discovery. However, the specialized nature of biochemical data often necessitates costly domain-specific fine-tuning, posing major challenges.…

Large Language Models (LLMs) increasingly rely on external tools to perform complex, realistic tasks, yet their ability to utilize the rapidly expanding Model Contextual Protocol (MCP) ecosystem remains limited. Existing MCP research covers…

While integrating tools like Code Interpreter and Search has significantly enhanced Large Language Model (LLM) reasoning in models like ChatGPT Agent and Gemini-Pro, practical guidance on optimal tool use is lacking. The core challenge is…

Olympiad-level benchmarks in mathematics and physics are crucial testbeds for advanced AI reasoning, but chemistry, with its unique multimodal symbolic language, has remained an open challenge. We introduce ChemO, a new benchmark built from…

This study proposes Tool-RoCo, a novel benchmark for evaluating large language models (LLMs) in long-term multi-agent cooperation based on RoCo, a multi-robot cooperative benchmark. Recent research on LLM-based multi-agent systems has…

CO2 reduction requires efficient catalysts, yet materials discovery remains bottlenecked by 10-20 year development cycles requiring deep domain expertise. This paper demonstrates how large language models can assist the catalyst discovery…

In recent years, generative AI has undergone major advancements, demonstrating significant promise in augmenting human productivity. Notably, large language models (LLM), with ChatGPT-4 as an example, have drawn considerable attention.…

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…

Drug discovery remains a formidable challenge: more than 90 percent of candidate molecules fail in clinical evaluation, and development costs often exceed one billion dollars per approved therapy. Disparate data streams, from genomics and…

Large Language Models (LLMs) have drawn widespread attention and research due to their astounding performance in text generation and reasoning tasks. Derivative products, like ChatGPT, have been extensively deployed and highly sought after.…

To fully expedite AI-powered chemical research, high-quality chemical databases are the foundation. Automatic extraction of chemical information from the literature is essential for constructing reaction databases, but it is currently…

Historically, scientific discovery has been a lengthy and costly process, demanding substantial time and resources from initial conception to final results. To accelerate scientific discovery, reduce research costs, and improve research…

Modern process simulators enable detailed process design, simulation, and optimization; however, constructing and interpreting simulations is time-consuming and requires expert knowledge. This limits early exploration by inexperienced…

Large Language Models (LLMs) have emerged as powerful tools in various research domains. This article examines their potential through a literature review and firsthand experimentation. While LLMs offer benefits like cost-effectiveness and…

Existing LLM agents for computational materials science are constrained by pipeline-bounded architectures tied to specific simulation codes and by dependence on manually written tool functions that grow with task scope. We present MatClaw,…

Large language models (LLMs) are transforming the landscape of chemistry and materials science. Recent examples of LLM-accelerated experimental research include virtual assistants for parsing synthesis recipes from the literature, or using…

This paper introduces AnalyticsGPT, an intuitive and efficient large language model (LLM)-powered workflow for scientometric question answering. This underrepresented downstream task addresses the subcategory of meta-scientific questions…