Evolution of artificial intelligence for application in contemporary materials science

V Gupta, W Liao, A Choudhary, A Agrawal - MRS communications, 2023 - Springer
Contemporary materials science has seen an increasing application of various artificial
intelligence techniques in an attempt to accelerate the materials discovery process using …

Structure-aware graph neural network based deep transfer learning framework for enhanced predictive analytics on diverse materials datasets

V Gupta, K Choudhary, B DeCost, F Tavazza… - npj Computational …, 2024 - nature.com
Modern data mining methods have demonstrated effectiveness in comprehending and
predicting materials properties. An essential component in the process of materials …

JARVIS-Leaderboard: a large scale benchmark of materials design methods

K Choudhary, D Wines, K Li, KF Garrity… - npj Computational …, 2024 - nature.com
Lack of rigorous reproducibility and validation are significant hurdles for scientific
development across many fields. Materials science, in particular, encompasses a variety of …

Hybrid-LLM-GNN: integrating large language models and graph neural networks for enhanced materials property prediction

Y Li, V Gupta, MNT Kilic, K Choudhary, D Wines… - Digital …, 2025 - pubs.rsc.org
Graph-centric learning has attracted significant interest in materials informatics. Accordingly,
a family of graph-based machine learning models, primarily utilizing Graph Neural Networks …

Physics-based data-augmented deep learning for enhanced autogenous shrinkage prediction on experimental dataset

V Gupta, Y Lyu, D Suarez, Y Mao, WK Liao… - Proceedings of the …, 2023 - dl.acm.org
Prediction of the autogenous shrinkage referred to as the reduction of apparent volume of
concrete under seal and isothermal conditions is of great significance in the service life …

Simultaneously improving accuracy and computational cost under parametric constraints in materials property prediction tasks

V Gupta, Y Li, A Peltekian, MNT Kilic, W Liao… - Journal of …, 2024 - Springer
Modern data mining techniques using machine learning (ML) and deep learning (DL)
algorithms have been shown to excel in the regression-based task of materials property …

Deep Learning Methodologies for Limited Resources Scenarios in Materials Informatics

V Gupta - 2023 - search.proquest.com
Modern deep learning and data mining techniques have demonstrated their effectiveness to
comprehend and help solve real-life problems associated with various research fields …