Introducing MagBERT:A language model for magnesium textual data mining and analysis

Magnesium(Mg)based materials hold immense potential for various applications due to their lightweight and high strength-to-weight ratio.However,to fully harness the potential of Mg alloys,structured analytics are essential to gain valuable insights from centuries of accumulated knowledge.Efficient information extraction from the vast corpus of scientific literature is crucial for this purpose.In this work,we introduce MagBERT,a BERT-based language model specifically trained for Mg-based materials.Utilizing a dataset of approximately 370,000 abstracts focused on Mg and its alloys,MagBERT is designed to understand the intricate details and specialized terminology of this domain.Through rigorous evaluation,we demonstrate the effectiveness of MagBERT for information extraction using a fine-tuned named entity recognition(NER)model,named MagNER.This NER model can extract mechanical,microstructural,and processing properties related to Mg alloys.For instance,we have created an Mg alloy dataset that includes properties such as ductility,yield strength,and ultimate tensile strength(UTS),along with standard alloy names.The introduction of MagBERT is a novel advancement in the development of Mg-specific language models,marking a significant milestone in the discovery of Mg alloys and textual information extraction.By making the pre-trained weights of MagBERT publicly accessible,we aim to accelerate research and innovation in the field of Mg-based materials through efficient information extraction and knowledge discovery.

Predictive modeling of critical temperatures in magnesium compounds using transfer learning

This study presents a transfer learning approach for discovering potential Mg-based superconductors utilizing a comprehensive target dataset.Initially,a large source dataset(Bandgap dataset)comprising approximately∼75k compounds is utilized for pretraining,followed by fine-tuning with a smaller Critical Temperature(T_(c))dataset containing∼300 compounds.Comparatively,there is a significant improvement in the performance of the transfer learning model over the traditional deep learning(DL)model in predicting Tc.Subsequently,the transfer learning model is applied to predict the properties of approximately 150k compounds.Predictions are validated computationally using density functional theory(DFT)calculations based on lattice dynamics-related theory.Moreover,to demonstrate the extended predictive capability of the transfer learning model for new materials,a pool of virtual compounds derived from prototype crystal structures from the Materials Project(MP)database is generated.T_(c) predictions are obtained for∼3600 virtual compounds,which underwent screening for electroneutrality and thermodynamic stability.An Extra Trees-based model is trained to utilize E_(hull)values to obtain thermodynamically stable materials,employing a dataset containing Ehull values for approximately 150k materials for training.Materials with Ehull values exceeding 5 meV/atom were filtered out,resulting in a refined list of potential Mg-based superconductors.This study showcases the effectiveness of transfer learning in predicting superconducting properties and highlights its potential for accelerating the discovery of Mg-based materials in the field of superconductivity.