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Simulations are vital for understanding and predicting the evolution of complex molecular systems. However, despite advances in algorithms and special purpose hardware, accessing the timescales necessary to capture the structural evolution…

Tensor accelerators have gained popularity because they provide a cheap and efficient solution for speeding up computational-expensive tasks in Deep Learning and, more recently, in other Scientific Computing applications. However, since…

Production cost minimization (PCM) simulation is commonly employed for assessing the operational efficiency, economic viability, and reliability, providing valuable insights for power system planning and operations. However, solving a PCM…

Deep learning has been used in a wide range of areas and made a huge breakthrough. With the ever-increasing model size and train-ing data volume, distributed deep learning emerges which utilizes a cluster to train a model in parallel.…

The large-scale simulation of dynamical systems is critical in numerous scientific and engineering disciplines. However, traditional numerical solvers are limited by the choice of step sizes when estimating integration, resulting in a…

CPU-GPU heterogeneous architectures are now commonly used in a wide variety of computing systems from mobile devices to supercomputers. Maximizing the throughput for multi-programmed workloads on such systems is indispensable as one single…

This paper develops a switching-system interpretation of Q-learning with linear function approximation (LFA) based on the joint spectral radius (JSR). We derive an exact linear switched model for the mean dynamics and relate convergence to…

Efficiently solving large-scale sparse linear systems poses a significant challenge in computational science, especially in fields such as physics, engineering, machine learning, and finance. Traditional classical algorithms face…

High-performance computing (HPC) systems consume enormous amounts of energy, with idle nodes as a major source of energy waste. Powering down idle nodes can mitigate this problem, but long boot/shutdown delays can introduce significant…

In a discounted reward Markov Decision Process (MDP), the objective is to find the optimal value function, i.e., the value function corresponding to an optimal policy. This problem reduces to solving a functional equation known as the…

Block-tridiagonal systems are prevalent in state estimation and optimal control, and solving these systems is often the computational bottleneck. Improving the underlying solvers therefore has a direct impact on the real-time performance of…

When the data used for reinforcement learning (RL) are collected by multiple agents in a distributed manner, federated versions of RL algorithms allow collaborative learning without the need for agents to share their local data. In this…

In this study, a fast and stable machine-learned hybrid algorithm implemented in TensorFlow for the integration of stiff chemical kinetics is introduced. Numerical solutions to differential equations are at the core of computational fluid…

Q-learning is a popular reinforcement learning algorithm. This algorithm has however been studied and analysed mainly in the infinite horizon setting. There are several important applications which can be modeled in the framework of finite…

Data-driven methods demonstrate considerable potential for accelerating the inherently expensive computational fluid dynamics (CFD) solvers. Nevertheless, pure machine-learning surrogate models face challenges in ensuring physical…

Solving linear systems is at the foundation of many algorithms. Recently, quantum linear system algorithms (QLSAs) have attracted great attention since they converge to a solution exponentially faster than classical algorithms in terms of…

Large-scale machine learning (ML) models are increasingly being used in critical domains like education, lending, recruitment, healthcare, criminal justice, etc. However, the training, deployment, and utilization of these models demand…

As compute power increases with time, more involved and larger simulations become possible. However, it gets increasingly difficult to efficiently use the provided computational resources. Especially in particle-based simulations with a…

Regularized Markov Decision Processes serve as models of sequential decision making under uncertainty wherein the decision maker has limited information processing capacity and/or aversion to model ambiguity. With functional approximation,…

Unit commitment (UC) is a fundamental problem in the day-ahead electricity market, and it is critical to solve UC problems efficiently. Mathematical optimization techniques like dynamic programming, Lagrangian relaxation, and mixed-integer…