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Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabilities, scaling monolithic agents to manage the rigor and…

Large Language Models (LLMs) are increasingly utilized for large-scale extraction and organization of unstructured data owing to their exceptional Natural Language Processing (NLP) capabilities. Empowering materials design, vast amounts of…

As scientific research becomes increasingly complex, innovative tools are needed to manage vast data, facilitate interdisciplinary collaboration, and accelerate discovery. Large language models (LLMs) are now evolving into LLM-based…

Large language models (LLMs) are playing an increasingly important role in science and engineering. For example, their ability to parse and understand human and computer languages makes them powerful interpreters and their use in…

Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box…

Recent AI research plots a promising future of automatic chemical reactions within the chemistry society. This study proposes Chemist-X, a comprehensive AI agent that automates the reaction condition optimization (RCO) task in chemical…

Advances in large language models (LLMs) are rapidly transforming scientific work, yet empirical evidence on how these systems reshape research activities remains limited. We report a mixed-methods pilot evaluation of an AI-orchestrated…

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…

Process simulation is a critical cornerstone of chemical engineering design. Current automated chemical design methodologies focus mainly on various representations of process flow diagrams. However, transforming these diagrams into…

Large language models (LLMs) are powerful artificial intelligence (AI) tools transforming how research is conducted. However, their use in research has been met with skepticism, due to concerns about hallucinations, biases and potential…

Large Language Models (LLMs) like GPT-4 have revolutionized natural language processing, showing remarkable linguistic proficiency and reasoning capabilities. However, their application in strategic multi-agent decision-making environments…

Effective prompt engineering is critical to realizing the promised productivity gains of large language models (LLMs) in knowledge-intensive tasks. Yet, many users struggle to craft prompts that yield high-quality outputs, limiting the…

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…

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

LLM watermarking, which embeds imperceptible yet algorithmically detectable signals in model outputs to identify LLM-generated text, has become crucial in mitigating the potential misuse of large language models. However, the abundance of…

Large Language Models (LLMs) have experienced great advancements in the last year resulting in an increase of these models in several fields to face natural language tasks. The integration of these models in robotics can also help to…

We develop a simple and straightforward methodology to create AI computer agents that can carry out diverse computer tasks and self-improve by developing tools and augmentations to enable themselves to solve increasingly complex tasks. As…

The advancement and extensive application of large language models (LLMs) have been remarkable, including their use in scientific research assistance. However, these models often generate scientifically incorrect or unsafe responses, and in…

Frontier large language models (LLMs), such as GPT-5, Claude 4.5, Gemini 3, Llama 4, and DeepSeek-R1, represent a transformative class of AI tools capable of revolutionizing various aspects of healthcare by generating human-like responses…

Artificial intelligence has accelerated materials discovery through high-throughput prediction and generation, yet the decision problem remains a formidable bottleneck. While current AI systems readily propose millions of candidates,…