Machine learning driven search of hydrogen storage materials

The transition to a low-carbon economy demands efficient and sustainable energy-storage solutions, with hydrogen emerging as a promising clean-energy carrier and with metal hydrides recognized for their hydrogen-storage capacity. Here, we leverage machine learning (ML) to predict hydrogen-to-metal (H/M) ratios and solution energy by incorporating thermodynamic parameters and local lattice distortion (LLD) as key features. Our best-performing ML model provides improvements to H/M ratios and solution energies over a broad class of ternary alloys (easily extendable to multi-principal-element alloys), such as Ti-Nb-X (X = Mo, Cr, Hf, Ta, V, Zr) and Co-Ni-X (X = Al, Mg, V). Ti-Nb-Mo alloys reveal compositional effects in H-storage behavior, in particular Ti, Nb, and V enhance H-storage capacity, while Mo reduces H/M and hydrogen weight percent by 40-50%. We attributed to slow hydrogen kinetics in molybdenum rich alloys, which is validated by our pressure-composition isotherm (PCT) experiments on pure Ti and Ti5Mo95 alloys. Density functional theory (DFT) and molecular simulations also confirm that Ti and Nb promote H diffusion, whereas Mo hinders it, highlighting the interplay between electronic structure, lattice distortions, and hydrogen uptake. Notably, our Gradient Boosting Regression model identifies LLD as a critical factor in H/M predictions. To aid material selection, we present two periodic tables illustrating elemental effects on (a) H2 wt% and (b) solution energy, derived from ML, and provide a reference for identifying alloying elements that enhance hydrogen solubility and storage.

Composer Style Classification of Piano Sheet Music Images Using Language Model Pretraining

This paper studies composer style classification of piano sheet music images. Previous approaches to the composer classification task have been limited by a scarcity of data. We address this issue in two ways: (1) we recast the problem to be based on raw sheet music images rather than a symbolic music format, and (2) we propose an approach that can be trained on unlabeled data. Our approach first converts the sheet music image into a sequence of musical "words" based on the bootleg feature representation, and then feeds the sequence into a text classifier. We show that it is possible to significantly improve classifier performance by first training a language model on a set of unlabeled data, initializing the classifier with the pretrained language model weights, and then finetuning the classifier on a small amount of labeled data. We train AWD-LSTM, GPT-2, and RoBERTa language models on all piano sheet music images in IMSLP. We find that transformer-based architectures outperform CNN and LSTM models, and pretraining boosts classification accuracy for the GPT-2 model from 46\% to 70\% on a 9-way classification task. The trained model can also be used as a feature extractor that projects piano sheet music into a feature space that characterizes compositional style.