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In the context of the energy transition, with increasing integration of renewable sources and cross-border electricity exchanges, power grids are encountering greater uncertainty and operational risk. Maintaining grid stability under…

The integration of machine learning (ML) in cyber physical systems (CPS) is a complex task due to the challenges that arise in terms of real-time decision making, safety, reliability, device heterogeneity, and data privacy. There are also…

To facilitate research in the direction of sample efficient reinforcement learning, we held the MineRL Competition on Sample Efficient Reinforcement Learning Using Human Priors at the Thirty-third Conference on Neural Information Processing…

Due largely to challenges associated with physical interpretability of machine learning (ML) methods, and because model interpretability is key to credibility in management applications, many scientists and practitioners are hesitant to…

The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…

Metal additive manufacturing enables unprecedented design freedom and the production of customized, complex components. However, the rapid melting and solidification dynamics inherent to metal AM processes generate heterogeneous,…

In this survey, we discuss the challenges of executing scientific workflows as well as existing Machine Learning (ML) techniques to alleviate those challenges. We provide the context and motivation for applying ML to each step of the…

AI for science (AI4S) is an emerging research field that aims to enhance the accuracy and speed of scientific computing tasks using machine learning methods. Traditional AI benchmarking methods struggle to adapt to the unique challenges…

Recent progress in artificial intelligence (AI) and high-performance computing (HPC) have brought potentially game-changing opportunities in accelerating reactive flow simulations. In this study, we introduce an open-source computational…

We explore the idea of integrating machine learning (ML) with high performance computing (HPC)-driven simulations to address challenges in using simulations to teach computational science and engineering courses. We demonstrate that a ML…

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…

Recent years have seen many successful applications of machine learning (ML) to facilitate fluid dynamic computations. As simulations grow, generating new training datasets for traditional offline learning creates I/O and storage…

The convergence of statistical learning and molecular physics is transforming our approach to modeling biomolecular systems. Physics-informed machine learning (PIML) offers a systematic framework that integrates data-driven inference with…

In this work, we introduce CHIPS-FF (Computational High-Performance Infrastructure for Predictive Simulation-based Force Fields), a universal, open-source benchmarking platform for machine learning force fields (MLFFs). This platform…

There is growing interest in using machine learning (ML) methods for structural metamodeling due to the substantial computational cost of traditional simulations. Purely data-driven strategies often face limitations in model robustness,…

The Natural Language for Optimization (NL4Opt) Competition was created to investigate methods of extracting the meaning and formulation of an optimization problem based on its text description. Specifically, the goal of the competition is…

Computational Fluid Dynamics (CFD) simulations are a very important tool for many industrial applications, such as aerodynamic optimization of engineering designs like cars shapes, airplanes parts etc. The output of such simulations, in…

Machine learning is rapidly becoming a core technology for scientific computing, with numerous opportunities to advance the field of computational fluid dynamics. In this Perspective, we highlight some of the areas of highest potential…

Simulation of reasonable timescales for any long physical process using molecular dynamics (MD) is a major challenge in computational physics. In this study, we have implemented an approach based on multi-fidelity physics informed neural…

The renewed interest from the scientific community in machine learning (ML) is opening many new areas of research. Here we focus on how novel trends in ML are providing opportunities to improve the field of computational fluid dynamics…