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

Journal Article · 15 February 2024 · Journal of Cheminformatics

DOI: https://doi.org/10.1186/s13321-024-00811-6 · OSTI ID:2305758

Gupta, Vishu; Li, Youjia; Peltekian, Alec; Kilic, Muhammed Nur Talha; Liao, Wei-keng; Choudhary, Alok; Agrawal, Ankit

Abstract 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 prediction using various materials representations. In an attempt to improve the predictive performance of the deep neural network model, researchers have tried to add more layers as well as develop new architectural components to create sophisticated and deep neural network models that can aid in the training process and improve the predictive ability of the final model. However, usually, these modifications require a lot of computational resources, thereby further increasing the already large model training time, which is often not feasible, thereby limiting usage for most researchers. In this paper, we study and propose a deep neural network framework for regression-based problems comprising of fully connected layers that can work with any numerical vector-based materials representations as model input. We present a novel deep regression neural network, iBRNet, with branched skip connections and multiple schedulers, which can reduce the number of parameters used to construct the model, improve the accuracy, and decrease the training time of the predictive model. We perform the model training using composition-based numerical vectors representing the elemental fractions of the respective materials and compare their performance against other traditional ML and several known DL architectures. Using multiple datasets with varying data sizes for training and testing, We show that the proposed iBRNet models outperform the state-of-the-art ML and DL models for all data sizes. We also show that the branched structure and usage of multiple schedulers lead to fewer parameters and faster model training time with better convergence than other neural networks. Scientific contribution: The combination of multiple callback functions in deep neural networks minimizes training time and maximizes accuracy in a controlled computational environment with parametric constraints for the task of materials property prediction.

• Sponsoring Organization: USDOE
• OSTI ID: 2305758
• Alternate ID(s): OSTI ID: 2472008
• Journal Information: Journal of Cheminformatics, Journal Name: Journal of Cheminformatics Journal Issue: 1 Vol. 16; ISSN 1758-2946
• Publisher: Springer Science + Business MediaCopyright Statement
• Country of Publication: United Kingdom
• Language: English