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Machine Learning (ML) has been widely applied across numerous domains due to its ability to automatically identify informative patterns from data for various tasks. The availability of large-scale data and advanced computational power…
Federated Learning (FL) is currently the most widely adopted framework for collaborative training of (deep) machine learning models under privacy constraints. Albeit it's popularity, it has been observed that Federated Learning yields…
Creating resilient machine learning (ML) systems has become necessary to ensure production-ready ML systems that acquire user confidence seamlessly. The quality of the input data and the model highly influence the successful end-to-end…
Despite the fundamental progress in autonomous molecular and materials discovery, data scarcity throughout chemical compound space still severely hampers the use of modern ready-made machine learning models as they rely heavily on the…
Machine learning (ML) has been leveraged to tackle a diverse range of tasks in almost all branches of nuclear engineering. Many of the successes in ML applications can be attributed to the recent performance breakthroughs in deep learning,…
Machine learning techniques paired with the availability of massive datasets dramatically enhance our ability to explore the chemical compound space by providing fast and accurate predictions of molecular properties. However, learning on…
Recently, the machine learning force field has emerged as a powerful atomic simulation approach for its high accuracy and low computational cost. However, its applications in the multi-component materials are relatively less. In this study,…
In chemistry tabulations and Flamelet combustion models, the Flamelet Generated Manifold (FGM) is recognized for its precision and physical representation. The practical implementation of FGM requires a significant allocation of memory…
In recent years, machine learning has demonstrated impressive capability in handling molecular science tasks. To support various molecular properties at scale, machine learning models are trained in the multi-task learning paradigm.…
Interatomic potential models based on machine learning (ML) are rapidly developing as tools for materials simulations. However, because of their flexibility, they require large fitting databases that are normally created with substantial…
Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally…
During the past decade, metal additive manufacturing (MAM) has experienced significant developments and gained much attention due to its ability to fabricate complex parts, manufacture products with functionally graded materials, minimize…
We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine-learning (ML) in material screening and mapping energy landscape for multicomponent systems. These new descriptors allow…
Probabilistic machine learning techniques can learn both complex relations between input features and output quantities of interest as well as take into account stochasticity or uncertainty within a data set. In this initial work, we…
Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities, directly from compositions and geometries of atomic…
At the intersection of machine learning and quantum computing, Quantum Machine Learning (QML) has the potential of accelerating data analysis, especially for quantum data, with applications for quantum materials, biochemistry, and…
Kernel methods in Quantum Machine Learning (QML) have recently gained significant attention as a potential candidate for achieving a quantum advantage in data analysis. Among other attractive properties, when training a kernel-based model…
Machine learning approaches have become popular for molecular modeling tasks, including molecular force fields and properties prediction. Traditional supervised learning methods suffer from scarcity of labeled data for particular tasks,…
Federated learning (FL) offers a privacy-centric distributed learning framework, enabling model training on individual clients and central aggregation without necessitating data exchange. Nonetheless, FL implementations often suffer from…