相关论文: Validation of the Scientific Literature via Chempu…

With the increasing interest in robotic synthesis in the context of organic chemistry, the automated extraction of chemical procedures from literature is critical. However, this task remains challenging due to the inherent ambiguity of…

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) 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 emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential…

While automated chemical tools excel at specific tasks, they have struggled to capture the strategic thinking that characterizes expert chemical reasoning. Here we demonstrate that large language models (LLMs) can serve as powerful tools…

As modern science becomes increasingly data-intensive, the ability to analyze and visualize large-scale, complex datasets is critical to accelerating discovery. However, many domain scientists lack the programming expertise required to…

Chemical reasoning usually involves complex, multi-step processes that demand precise calculations, where even minor errors can lead to cascading failures. Furthermore, large language models (LLMs) encounter difficulties handling…

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 reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent…

This research pioneers the use of fine-tuned Large Language Models (LLMs) to automate Systematic Literature Reviews (SLRs), presenting a significant and novel contribution in integrating AI to enhance academic research methodologies. Our…

Recently, program synthesis driven by large language models (LLMs) has become increasingly popular. However, program synthesis for machine learning (ML) tasks still poses significant challenges. This paper explores a novel form of program…

Chemical synthesis, as a foundational methodology in the creation of transformative molecules, exerts substantial influence across diverse sectors from life sciences to materials and energy. Current chemical synthesis practices emphasize…

Systematic reviews are crucial for synthesizing scientific evidence but remain labor-intensive, especially when extracting detailed methodological information. Large language models (LLMs) offer potential for automating methodological…

Large language models (LLMs) are changing the way researchers interact with code and data in scientific computing. While their ability to generate general-purpose code is well established, their effectiveness in producing scientifically…

Large language models (LLMs) have gained widespread interest due to their ability to process human language and perform tasks on which they have not been explicitly trained. However, we possess only a limited systematic understanding of the…

Chemputation reframes synthesis as the programmable execution of reaction code on a universally re-configurable hardware graph. Here we prove that a chemputer equipped with a finite, but extensible, set of reagents, catalysts and process…

Scientific workflow systems are increasingly popular for expressing and executing complex data analysis pipelines over large datasets, as they offer reproducibility, dependability, and scalability of analyses by automatic parallelization on…

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) have made impressive progress in chemistry applications. However, the community lacks an LLM specifically designed for chemistry. The main challenges are two-fold: firstly, most chemical data and scientific…

Over the last decades, excellent computational chemistry tools have been developed. Integrating them into a single platform with enhanced accessibility could help reaching their full potential by overcoming steep learning curves. Recently,…