相关论文: GPTArticleExtractor: An Automated Workflow for Mag…

The number of scientific journal articles and reports being published about energetic materials every year is growing exponentially, and therefore extracting relevant information and actionable insights from the latest research is becoming…

Extracting magnetic and thermodynamic information from spectropolarimetric observations is a difficult and time consuming task. The amount of science-ready data that will be generated by the new family of large solar telescopes is so large…

Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global minimum is challenging, and heuristic methods are not always…

CO2 reduction requires efficient catalysts, yet materials discovery remains bottlenecked by 10-20 year development cycles requiring deep domain expertise. This paper demonstrates how large language models can assist the catalyst discovery…

DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, we present the Materials Cloud Three-Dimensional Structure…

Reliable material property data is crucial for trustworthy simulations throughout different areas of engineering. Special care must be taken when materials at extreme conditions are under study. Superconductors and devices assembled from…

This paper reviews past and ongoing efforts in using high-throughput ab-inito calculations in combination with machine learning models for materials design. The primary focus is on bulk materials, i.e., materials with fixed, ordered,…

The search for macroscopic magnetic ordering phenomena in organic materials, in particular in pure graphite, has been one of the more exciting scientific activities working in the frontiers of physics, chemistry, and materials science. In…

The promise of data-driven materials discovery remains constrained by the scarcity of large, high-quality, and accessible experimental datasets. Here, we introduce a generalizable large language model (LLM)-powered pipeline for automated…

We present a novel approach to automating the identification of risk factors for diseases from medical literature, leveraging pre-trained models in the bio-medical domain, while tuning them for the specific task. Faced with the challenges…

Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

The potential to utilize metal-organic frameworks as a replacement for rare earth materials as well as in technological applications has prompted increased interested in this material class. The simulation of organic materials, including…

The recent observation of ferromagnetic order in two-dimensional (2D) materials has initiated a booming interest in the subject of 2D magnetism. In contrast to bulk materials, 2D materials can only exhibit magnetic order in the presence of…

We show that the Gaussian Approximation Potential machine learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total…

Within the past few decades we have witnessed digital revolution, which moved scholarly communication to electronic media and also resulted in a substantial increase in its volume. Nowadays keeping track with the latest scientific…

MatNexus is a specialized software for the automated collection, processing, and analysis of text from scientific articles. Through an integrated suite of modules, the MatNexus facilitates the retrieval of scientific articles, processes…

The discovery of new materials as well as the determination of a vast set of materials properties for science and technology is a fast growing field of research, with contributions from many groups worldwide. Materials data from individual…

Scientific action graphs extraction from materials synthesis procedures is important for reproducible research, machine automation, and material prediction. But the lack of annotated data has hindered progress in this field. We demonstrate…

Most of the knowledge in materials science literature is in the form of unstructured data such as text and images. Here, we present a framework employing natural language processing, which automates text and image comprehension and…

An integrated data-driven approach combined with a high-throughput framework based on first-principles calculations was used to discover novel rare-earth-free permanent magnets, focusing on binary alloys. Compounds were screened…