相关论文: Large Language Model-Guided Prediction Toward Quan…

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 new opportunities for automated data extraction and property prediction across materials science, yet their use in superconductivity research remains limited. Here we construct a large experimental…

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…

Large language models (LLMs) process and predict sequences containing text to answer questions, and address tasks including document summarization, providing recommendations, writing software and solving quantitative problems. We provide a…

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…

Accessing the synthesizability of crystal structures is pivotal for advancing the practical application of theoretical material structures designed by machine learning or high-throughput screening. However, a significant gap exists between…

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…

The capacity of Large Language Models (LLMs) to generate valid scientific hypotheses for materials synthesis remains largely unquantified, hindered by the absence of benchmarks probing physicochemical logics reasoning. To address this, we…

Predicting enzymatic reactions is crucial for applications in biocatalysis, metabolic engineering, and drug discovery, yet it remains a complex and resource-intensive task. Large Language Models (LLMs) have recently demonstrated remarkable…

Material selection is a crucial step in conceptual design due to its significant impact on the functionality, aesthetics, manufacturability, and sustainability impact of the final product. This study investigates the use of Large Language…

Large language models (LLMs) are rapidly transforming materials science. This review examines recent LLM applications across the materials discovery pipeline, focusing on three key areas: mining scientific literature , predictive modelling,…

Inorganic synthesis planning currently relies primarily on heuristic approaches or machine-learning models trained on limited datasets, which constrains its generality. We demonstrate that language models, without task-specific fine-tuning,…

Efficient and accurate prediction of material properties is critical for advancing materials design and applications. The rapid-evolution of large language models (LLMs) presents a new opportunity for material property predictions,…

Large language models (LLMs) are increasingly applied to materials science questions, including literature comprehension, property prediction, materials discovery and alloy design. At the same time, a wide range of physics-based…

We demonstrate the ability of large language models (LLMs) to perform material and molecular property regression tasks, a significant deviation from the conventional LLM use case. We benchmark the Large Language Model Meta AI (LLaMA) 3 on…

Quantum computers leverage the unique advantages of quantum mechanics to achieve acceleration over classical computers for certain problems. Currently, various quantum simulators provide powerful tools for researchers, but simulating…

Analogical reasoning, the transfer of relational structures across contexts (e.g., planet is to sun as electron is to nucleus), is fundamental to scientific discovery. Yet human insight is often constrained by domain expertise and…

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…

Materials synthesis is vital for innovations such as energy storage, catalysis, electronics, and biomedical devices. Yet, the process relies heavily on empirical, trial-and-error methods guided by expert intuition. Our work aims to support…

We propose fine-tuning large language models for generation of stable materials. While unorthodox, fine-tuning large language models on text-encoded atomistic data is simple to implement yet reliable, with around 90% of sampled structures…