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Computational quantum mechanics based molecular and materials design campaigns consume increasingly more high-performance compute resources, making improved job scheduling efficiency desirable in order to reduce carbon footprint or wasteful…

Machine learning force fields (MLFFs), which employ neural networks to map atomic structures to system energies, effectively combine the high accuracy of first-principles calculation with the computational efficiency of empirical force…

In recent years, parameterized quantum circuits have been regarded as machine learning models within the framework of the hybrid quantum-classical approach. Quantum machine learning (QML) has been applied to binary classification problems…

The use of machine learning (ML) for cancer staging through medical image analysis has gained substantial interest across medical disciplines. When accompanied by the innovative federated learning (FL) framework, ML techniques can further…

The identification and use of structure property relationships lies at the heart of the chemical sciences. Quantum mechanics forms the basis for the unbiased virtual exploration of chemical compound space (CCS), imposing substantial compute…

We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML) framework leveraging Gaussian processes (GP) to fuse atomistic computational model predictions across multiple levels of fidelity. Through the…

Quantum Federated Learning (QFL) enables distributed training of Quantum Machine Learning (QML) models by sharing model gradients instead of raw data. However, these gradients can still expose sensitive user information. To enhance privacy,…

Few-shot learning is a promising approach to molecular property prediction as supervised data is often very limited. However, many important molecular properties depend on complex molecular characteristics -- such as the various 3D…

The use of machine learning (ML) in chemical physics has enabled the construction of interatomic potentials having the accuracy of ab initio methods and a computational cost comparable to that of classical force fields. Training an ML model…

Graph based molecular representation learning is essential for accurately predicting molecular properties in drug discovery and materials science; however, it faces significant challenges due to the intricate relationships among molecules…

This study systematically investigates two multi-fidelity strategies used to train machine-learned force fields (MLFFs) -- pre-training/fine-tuning and multi-headed training -- and elucidates the mechanisms underpinning their success. For…

Machine learning (ML) has emerged into formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In the recent years, it is safe to…

Machine learning (ML) methods, which fit to data the parameters of a given parameterized model class, have garnered significant interest as potential methods for learning surrogate models for complex engineering systems for which…

Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…

Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…

The accuracy of any machine learning potential can only be as good as the data used in the fitting process. The most efficient model therefore selects the training data that will yield the highest accuracy compared to the cost of obtaining…

Large machine learning models with improved predictions have become widely available in the chemical sciences. Unfortunately, these models do not protect the privacy necessary within commercial settings, prohibiting the use of potentially…

Machine learning (ML) is shown to predict new alloys and their performances in a high dimensional, multiple-target-property design space that considers chemistry, multi-step processing routes, and characterization methodology variations. A…

Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…

Machine Learning (ML) has become a promising tool for improving the quality of atomistic simulations. Using formaldehyde as a benchmark system for intramolecular interactions, a comparative assessment of ML models based on state-of-the-art…