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The critical heat flux (CHF) corresponding to the departure from nucleate boiling (DNB) crisis is essential to the design and safety of a two-phase flow boiling system. Despite the abundance of predictive tools available to the thermal…

We show that a deep-learning neural network potential (DP) based on density functional theory (DFT) calculations can well describe Cu-Zr materials, an example of a binary alloy system that can coexist in several ordered intermetallics and…

Recent advances in Federated Learning (FL) have paved the way towards the design of novel strategies for solving multiple learning tasks simultaneously, by leveraging cooperation among networked devices. Multi-Task Learning (MTL) exploits…

Machine learning has been increasingly applied in climate modeling on system emulation acceleration, data-driven parameter inference, forecasting, and knowledge discovery, addressing challenges such as physical consistency, multi-scale…

Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or be…

Machine learning (ML) is widely used to explore crystal materials and predict their properties. However, the training is time-consuming for deep-learning models, and the regression process is a black box that is hard to interpret. Also, the…

The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the difficulty in computing the inverse dielectric matrix. To address…

Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…

This paper presents the first demonstration of a viable, ultra-fast, radiation-hard machine learning (ML) application on FPGAs, which could be used in future high-energy physics experiments. We present a three-fold contribution, with the…

Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and non-toxic bioimaging, but their design is challenged by the scarcity of complexes that simultaneously…

This study explores the integration of machine learning (ML) techniques with large eddy simulation (LES) for predicting species mass fraction and flame characteristics in partially premixed turbulent jet flames. The LES simulations,…

In this work, we perform a comprehensive study of the machine learning (ML) methods for the purpose of characterising the quantum set of correlations. As our main focus is on assessing the usefulness and effectiveness of the ML approach, we…

Lead-based perovskite solar cells have reached high efficiencies, but toxicity and lack of stability hinder their wide-scale adoption. These issues have been partially addressed through compositional engineering of perovskite materials, but…

This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformations which may serve as initial geometries for saving time…

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) has emerged as a pervasive tool in science, engineering, and beyond. Its success has also led to several synergies with molecular dynamics (MD) simulations, which we use to identify and characterize the major…

The dynamic allocation of spectrum in 5G / 6G networks is critical to efficient resource utilization. However, applying traditional deep reinforcement learning (DRL) is often infeasible due to its immense sample complexity and the safety…

We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal…

Effective interactions between charged particles dispersed in an electrolyte are most commonly modeled using the Derjaguin-Landau-Verwey-Overbeek (DLVO) potential, where the ions in the suspension are coarse-grained out at mean-field level.…

Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly established in the construction of high-dimensional interatomic…