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We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…

Computational catalyst discovery involves the development of microkinetic reactor models based on estimated parameters determined from density functional theory (DFT). For complex surface chemistries, the cost of calculating the adsorption…

The increasing importance of carbon capture technologies for deployment in remediating CO2 emissions, and thus the necessity to improve capture materials to allow scalability and efficiency, faces the challenge of materials development,…

In this study, we present a sophisticated hybrid machine-learning framework that significantly improves the accuracy of predicting hydrogen storage capacities in metal hydrides. This is a critical challenge due to the scarcity of…

Mathematical models are crucial for optimizing and controlling chemical processes, yet they often face significant limitations in terms of computational time, algorithm complexity, and development costs. Hybrid models, which combine…

Accurately detecting and predicting lane change (LC)processes of human-driven vehicles can help autonomous vehicles better understand their surrounding environment, recognize potential safety hazards, and improve traffic safety. This paper…

In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…

The automated machine learning (AutoML) process can require searching through complex configuration spaces of not only machine learning (ML) components and their hyperparameters but also ways of composing them together, i.e. forming ML…

Accurate and efficient numerical simulation of ammonia combustion is critical for advancing ammonia-based energy systems, where turbulent flame dynamics and pollutant formation strongly affect practical applicability. However, such…

Machine learning (ML) techniques have been demonstrated to improve the accuracy and efficiency of anomaly detection (AD) when compared to conventional methods. This has led to the adoption of ML for data quality monitoring (DQM) use cases…

Liquid ammonia combustion can be enhanced by co-firing with small molecular fuels such as methane, and liquid ammonia will undergo flash evaporation due to its relatively low saturation pressure. These characteristics, involving the…

Butanol has received significant research attention as a second-generation biofuel in the past few years. In the present study, skeletal mechanisms for four butanol isomers were generated from two widely accepted, well-validated detailed…

While machine learning (ML) has shown increasing effectiveness in optimizing materials properties under known physics, its application in challenging conventional wisdom and discovering new physics still remains challenging due to its…

Self-driving labs (SDLs), employing automation and machine learning (ML) to accelerate experimental procedures, have enormous potential in the discovery of new materials. However, in thin film science, SDLs are mainly restricted to…

Automated Machine Learning (AutoML) offers a promising approach to streamline the training of machine learning models. However, existing AutoML frameworks are often limited to unimodal scenarios and require extensive manual configuration.…

Machine learning (ML) potentials are a powerful tool in molecular modeling, enabling ab initio accuracy for comparably small computational costs. Nevertheless, all-atom simulations employing best-performing graph neural network…

Synthetic fuels are crucial for decarbonizing the transportation sector. A significant challenge lies in the rapid and efficient characterization of these fuels. Chemometric methods using ATR-FTIR data offer a potential alternative to…

We introduce a versatile machine-learning scheme for predicting dipole moments of molecular liquids to study dielectric properties. We attribute the center of mass of Wannier functions, called Wannier centers, to each chemical bond and…

This work presents, to the best of the authors' knowledge, the first generalizable and fully data-driven adaptive framework designed to stabilize deep learning (DL) autoregressive forecasting models over long time horizons, with the goal of…

For certain industrial control applications an explicit function capturing the nontrivial trade-off between competing objectives in closed loop performance is not available. In such scenarios it is common practice to use the human innate…