The integration of artificial intelligence (AI) into computational materials science (CMS) has introduced powerful approaches for accelerating the discovery and optimization of advanced energy materials. As energy demands shift toward renewable systems, the development of efficient materials for batteries, fuel cells, and electrocatalysts becomes increasingly critical. This paper systematically reviews recent AI methodologies applied within CMS, particularly those leveraging density functional theory (DFT), molecular dynamics (MD), and kinetic Monte Carlo (KMC) simulations. Emphasis is placed on the use of machine learning (ML) models, including supervised learning, deep learning, and hybrid strategies for property prediction, structure optimization, and inverse design. The review categorizes current applications across key energy technologies and discusses how AI is reshaping material screening and development pipelines. It concludes with an outlook on future directions, highlighting the need for standardized datasets, interpretable models, and physics-informed frameworks to improve predictive accuracy and facilitate AI adoption in practical materials research.

Artificial Intelligence (AI) is transforming the prediction and optimization of advanced energy materials by enabling accurate, scalable modeling beyond traditional methods. This review evaluates recent AI applications—including Graph Neural Networks (GNNs), Convolutional and Recurrent Neural Networks (CNNs, RNNs), tree-based ensembles, and Gaussian Process Regression (GPR)—for forecasting performance metrics such as overpotential, conductivity, capacity, and degradation. GNNs achieved R2 > 0.90 in structure-sensitive tasks; LSTM models predicted battery degradation with <10% error; and tree-based models balanced accuracy (MAE < 0.15 V) with interpretability. GPR excelled in low-data regimes via uncertainty quantification. Hybrid and physics-informed models improved generalizability and data efficiency. While challenges remain in data quality and integration with experiments, emerging strategies like autonomous labs and generative design offer promising advances. This review provides comparative benchmarks and highlights pathways for robust AI-driven materials discovery.

In military and expeditionary (maritime) health care environments where isolation, safety, limited personnel, and resource constraints can threaten the delivery of frontline health care, access to timely and knowledgeable medical assistance can be extremely valuable. The purpose of this paper is to investigate the use of large language models (LLMs) in military and maritime health care environments by creating an AI-powered, Over-the-Counter (OTC) Medication Assistance Bot using the Mistral-7B model. The bot is intended to be deployed within tactical, or even shipboard systems, and it would empower autonomous, in-the-moment recommendations of medications for specific symptoms, while mitigating the risks associated with deploying personnel self-medicating through potential non-fundamental use errors. For this work, we employed Low-Rank Adaptation (LoRA) to fine-tune the system, and the bot was trained on a specific dataset derived from material on pharmacological sources, contextualized for medical practices in the Philippines. Based on evaluation the model achieved an average F1-score of 0.7296, which is above the 0.60-0.70 expected levels of performance for medical dialogue systems. The research shows promise for the model as it enhances combat and maritime healthcare readiness by providing consistent, low-bandwidth, and local medical assistance when connected medical supervision may not be immediately available.

Accurate resource yield prediction is critical for military logistics, planning, and operational readiness, yet remains challenging due to numerous influencing factors such as environmental conditions, resource quality, and logistical constraints. This study examines the effectiveness of quantile-based data binning on classical machine learning algorithms in predicting resource yields pertinent to military applications. Furthermore, the effectiveness of Backpropagation Artificial Neural Networks (BP-ANN) and Naive Bayes classifiers with regression models such as K-Nearest Neighbors (KNN), Linear Regression, and Multi-Layer Perceptron Regressors (MLPRegressor) are compared using a robust dataset representative of global resource metrics. The results indicate that binning continuous data into quartiles substantially enhances model accuracy, precision, recall, and computational efficiency. In particular, the binned data enables the BP-ANN to achieve an accuracy of approximately 90.4%, with regression models such as KNN and MLPRegressor outperforming this benchmark by attaining accuracies exceeding 93%. Additionally, binning drastically reduced hyperparameter tuning duration from around 149 minutes to less than 10 minutes, underscoring its computational efficiency advantage. Overall, this research demonstrates that quantile-based data binning is a valuable preprocessing technique that improves predictive accuracy, reduces computational cost, and enhances the reliability of classical machine learning models for military resource forecasting.

This study assesses the potential of advanced materials, specifically graphene, perovskites, and nanostructured ceramics to enhance the energy efficiency, durability, and environmental resilience of 5G and 6G communication systems deployed in harsh environments. A comparative evaluation was conducted based on electrical conductivity, thermal stability, mechanical strength, optical performance, and corrosion resistance, drawing on recent experimental data and life-cycle analyses. Graphene demonstrates electrical conductivity near 10^8 S/m and thermal conductivity up to 5000 W/m-K, enabling transistors with 200 times higher speeds and coatings reducing corrosion by over 90%. Perovskite-based devices achieve solar cell efficiencies up to 34% and optical modulators operating at 170 Gbps. Nanostructured ceramics offer low dielectric loss and stability above 1000°C, supporting high-frequency operation in challenging conditions. Integrating these materials is projected to extend device lifespans by up to 40% and reduce energy and cooling demands by 30%. These findings indicate that adopting advanced materials can significantly improve the performance and sustainability of next-generation communication infrastructure.