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The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery)…
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
A critical challenge for reinforcement learning (RL) is making decisions based on incomplete and noisy observations, especially in perturbed and partially observable Markov decision processes (P$^2$OMDPs). Existing methods fail to mitigate…
Many scientific workflows can be modeled as a Directed Acyclic Graph (henceforth mentioned as DAG) where the nodes represent individual tasks, and the directed edges represent data and control flow dependency between two tasks. Due to the…
The transition to sustainable green hydrogen production demands innovative electrocatalyst design strategies that can overcome current technological limitations. This study introduces a comprehensive data-driven approach to predicting and…
Scientific workflow applications have become mainstream and their automated and efficient execution on large-scale compute platforms is the object of extensive research and development. For these efforts to be successful, a solid…
The complexity of the topological and combinatorial configuration space of MXenes can give rise to gigantic design challenges that cannot be addressed through traditional experimental or routine theoretical approaches. To this end, we…
Autonomous experimentation systems have been used to greatly advance the integrated computational materials engineering (ICME) paradigm. This paper outlines a framework that enables the design and selection of data collection workflows for…
Understanding the semiconductor-electrolyte interface in photoelectrochemical (PEC) systems is crucial for optimizing stability and reactivity. Despite the challenges in establishing reliable surface structure models during PEC cycles, this…
Coflow is a recently proposed networking abstraction to help improve the communication performance of data-parallel computing jobs. In multi-stage jobs, each job consists of multiple coflows and is represented by a Directed Acyclic Graph…
The prevalence of scientific workflows with high computational demands calls for their execution on various distributed computing platforms, including large-scale leadership-class high-performance computing (HPC) clusters. To handle the…
Excited electronic states of molecules and solids play a fundamental role in fields such as catalysis and electronics. In electronic structure calculations, excited states typically correspond to saddle points on the surface described by…
This paper develops two non-inductive steady state scenarios for larger size configuration of China Fusion Engineering Test Reactor (CFETR) with integrated modeling simulations. A self-consistent core-pedestal coupled workflow for CFETR is…
Discovering heterogeneous catalysts tailored for specific reaction intermediates remains a fundamental bottleneck in materials science. While traditional trial-and-error methods and recent generative models have shown promise, they struggle…
Machine learning (ML) of kinetic energy functionals (KEF) for orbital-free density functional theory (OF-DFT) holds the promise of addressing an important bottleneck in large-scale ab initio materials modeling where sufficiently accurate…
The thermal conductivity of organic liquids is a vital parameter influencing various industrial and environmental applications, including energy conversion, electronics cooling, and chemical processing. However, atomistic simulation of…
High percentage penetrations of renewable energy generations introduce significant uncertainty into power systems. It requires grid operators to solve alternative current optimal power flow (AC-OPF) problems more frequently for economical…
Positive muon spin rotation and relaxation spectroscopy is a well established experimental technique for studying materials. It provides a local probe that generally complements scattering techniques in the study of magnetic systems and…
The operating room (OR) is a dynamic and complex environment consisting of a multidisciplinary team working together in a high take environment to provide safe and efficient patient care. Additionally, surgeons are frequently exposed to…
Efficient scheduling of parallel computation resources across multiple jobs is a fundamental problem in modern cloud/edge computing systems for many AI-based applications. Allocating more resources to a job accelerates its completion, but…