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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…

Recently, large language models (LLMs) have emerged as a groundbreaking technology and their unparalleled text generation capabilities have sparked interest in their application to the fundamental sentence representation learning task.…

Large language models (LLMs) offer significant potential to accelerate systematic literature reviews (SLRs), yet current approaches often rely on brittle, manually crafted prompts that compromise reliability and reproducibility. This…

Large Language Models (LLMs) have demonstrated remarkable capabilities in code generation, but their proficiency in producing secure code remains a critical, under-explored area. Existing benchmarks often fall short by relying on synthetic…

Retrosynthesis involves determining a sequence of reactions to synthesize complex molecules from simpler precursors. As this poses a challenge in organic chemistry, machine learning has offered solutions, particularly for predicting…

Retrosynthesis is one of the domains transformed by the rise of generative models, and it is one where the problem of nonsensical or erroneous outputs (hallucinations) is particularly insidious: reliable assessment of synthetic plans is…

Large language models (LLMs) have shown great promise in generating structured diagrams from natural language descriptions, particularly Mermaid sequence diagrams for software engineering. However, the lack of existing benchmarks to assess…

Large language models (LLMs) are beginning to reshape how chemists plan and run reactions in organic synthesis. Trained on millions of reported transformations, these text-based models can propose synthetic routes, forecast reaction…

Large Language Models (LLMs) have demonstrated significant performance improvements across various cognitive tasks. An emerging application is using LLMs to enhance retrieval-augmented generation (RAG) capabilities. These systems require…

Reasoning is an essential capacity for large language models (LLMs) to address complex tasks, where the identification of process errors is vital for improving this ability. Recently, process-level reward models (PRMs) were proposed to…

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…

Multi-Criteria Decision Making~(MCDM) is widely applied in various fields, using quantitative and qualitative analyses of multiple levels and attributes to support decision makers in making scientific and rational decisions in complex…

Large language models (LLMs) can improve their accuracy on various tasks through iteratively refining and revising their output based on feedback. We observe that these revisions can introduce errors, in which case it is better to roll back…

Retrosynthesis is a technique to plan the chemical synthesis of organic molecules, for example drugs, agro- and fine chemicals. In retrosynthesis, a search tree is built by analysing molecules recursively and dissecting them into simpler…

We introduce CMPhysBench, designed to assess the proficiency of Large Language Models (LLMs) in Condensed Matter Physics, as a novel Benchmark. CMPhysBench is composed of more than 520 graduate-level meticulously curated questions covering…

Context: Large language models (LLMs) are increasingly used to screen literature for systematic reviews (SRs), but the standard confusion-matrix metrics used to evaluate them can mislead under the imbalanced, cost-asymmetric conditions of…

Synthetic verification techniques such as generating test cases and reward modelling are common ways to enhance the coding capabilities of large language models (LLM) beyond predefined tests. Additionally, code verification has recently…

The ability to follow instructions is crucial for Large Language Models (LLMs) to handle various real-world applications. Existing benchmarks primarily focus on evaluating pure response quality, rather than assessing whether the response…

With the rapid development of artificial intelligence (AI), large language models (LLMs) such as GPT-4 have garnered significant attention in the scientific community, demonstrating great potential in advancing scientific discovery. This…

Verifiers play a crucial role in large language model (LLM) reasoning, needed by post-training techniques such as reinforcement learning. However, reliable verifiers are hard to get for difficult coding problems, because a well-disguised…