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Large Language Models (LLMs) have garnered considerable interest due to their impressive natural language capabilities, which in conjunction with various emergent properties make them versatile tools in workflows ranging from complex code…

Large language models (LLMs) have demonstrated broad utility across molecular domains, spanning drug discovery and materials design. Analyzing LLMs' latent representations is crucial for elucidating their underlying mechanisms, improving…

Large Language Models (LLMs) are transforming scientific hypothesis generation and validation by enabling information synthesis, latent relationship discovery, and reasoning augmentation. This survey provides a structured overview of…

In this work we introduce an open-ended question benchmark, ALDbench, to evaluate the performance of large language models (LLMs) in materials synthesis, and in particular in the field of atomic layer deposition, a thin film growth…

Large Language Models (LLMs) contribute significantly to the development of conversational AI and has great potentials to assist the scientific research in various areas. This paper attempts to address the following questions: What…

Pre-trained transformer language models on large unlabeled corpus have produced state-of-the-art results in natural language processing, organic molecule design, and protein sequence generation. However, no such models have been applied to…

Large language models (LLMs) show promise for supporting systematic reviews (SR), even complex tasks such as qualitative synthesis (QS). However, applying them to a stage that is unevenly reported and variably conducted carries important…

Automated unit test generation is critical for software quality but traditional structure-driven methods often lack the semantic understanding required to produce realistic inputs and oracles. Large language models (LLMs) address this…

Large Language Models (LLMs) have significantly transformed our daily life and established a new paradigm in natural language processing (NLP). However, the predominant pretraining of LLMs on extensive web-based texts remains insufficient…

Quantum computers promise massive computational speedup for problems in many critical domains, such as physics, chemistry, cryptanalysis, healthcare, etc. However, despite decades of research, they remain far from entering an era of…

Large Language Models (LLMs) have emerged as powerful tools for accelerating scientific discovery, yet their static knowledge and hallucination issues hinder autonomous research applications. Recent advances integrate LLMs into agentic…

Large Language Models (LLMs) are the cornerstone in automating Requirements Engineering (RE) tasks, underpinning recent advancements in the field. Their pre-trained comprehension of natural language is pivotal for effectively tailoring them…

Modern Large Language Models (LLMs) often require external tools, such as machine learning classifiers or knowledge retrieval systems, to provide accurate answers in domains where their pre-trained knowledge is insufficient. This…

Large Language models (LLMs) have shown promise as generators of symbolic control policies, producing interpretable program-like representations through iterative search. However, these models are not capable of separating the functional…

Machine-learning models are increasingly used to predict properties of atoms in chemical systems. There have been major advances in developing descriptors and regression frameworks for this task, typically starting from (relatively) small…

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) are widely used across various scenarios due to their exceptional reasoning capabilities and natural language understanding. While LLMs demonstrate strong performance in tasks involving mathematics and coding,…

Large Language Models (LLMs) are increasingly applied to automate software engineering tasks, including the generation of UML class diagrams from natural language descriptions. While prior work demonstrates that LLMs can produce…

Large language models (LLMs) such as ChatGPT, Gemini, LlaMa, and Claude are trained on massive quantities of text parsed from the internet and have shown a remarkable ability to respond to complex prompts in a manner often indistinguishable…

Crystal structure generation is fundamental to materials science, enabling the discovery of novel materials with desired properties. While existing approaches leverage Large Language Models (LLMs) through extensive fine-tuning on materials…