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Simulations with high accuracy are an essential part of scientific research to accelerate the innovation process. They are especially useful for finding novel approaches or optimizing existing methods. Today, powerful software tools are…

As the proliferation of high-throughput approaches in materials science is increasing the wealth of data in the field, the gap between accumulated-information and derived-knowledge widens. We address the issue of scientific discovery in…

Accurate simulation of physical processes is crucial for the success of modern particle physics. However, simulating the development and interaction of particle showers with calorimeter detectors is a time consuming process and drives the…

Powder-based additive manufacturing has transformed the manufacturing industry over the last decade. In Laser Powder Bed Fusion, a specific part is built in an iterative manner in which two-dimensional cross-sections are formed on top of…

The cost of moving data between the memory units and the compute units is a major contributor to the execution time and energy consumption of modern workloads in computing systems. At the same time, we are witnessing an enormous amount of…

Maintaining instantaneous balance between electricity supply and demand is critical for reliability and grid instability. System operators achieve this through solving the task of Unit Commitment (UC),ca high dimensional large-scale…

High-performance computing platforms are becoming more and more heterogeneous, which makes it very difficult for researchers and scientific software developers to keep up with the rapid changes on the hardware market. In this paper, the…

The efficient extraction of force constants (FCs) is crucial for the analysis of many thermodynamic materials properties. Approaches based on the systematic enumeration of finite differences scale poorly with system size and can rarely…

Advances in high-throughput simulation (HTS) software enabled computational databases and big data to become common resources in materials science. However, while computational power is increasingly larger, software packages orchestrating…

Code generation based software platforms, such as Firedrake, have become popular tools for developing complicated finite element discretisations of partial differential equations. We extended the code generation infrastructure in Firedrake…

Accurate simulation of the printing process is essential for improving print quality, reducing waste, and optimizing the printing parameters of extrusion-based additive manufacturing. Traditional additive manufacturing simulations are very…

The rapid advancement of machine learning and artificial intelligence (AI)-driven techniques is revolutionizing materials discovery, property prediction, and material design by minimizing human intervention and accelerating scientific…

The success and popularity of deep learning is on the rise, partially due to powerful deep learning frameworks such as TensorFlow and PyTorch that make it easier to develop deep learning models. However, these libraries also come with steep…

As computers get faster, researchers -- not hardware or algorithms -- become the bottleneck in scientific discovery. Computational study of colloidal self-assembly is one area that is keenly affected: even after computers generate massive…

Heat transfer simulations of the fused filament fabrication process are an important tool to predict bonding, residual stresses and strength of 3D printed parts. But in order to capture the significant thermal gradients that occur in the…

Materials informatics has emerged as a promisingly new paradigm for accelerating materials discovery and design. It exploits the intelligent power of machine learning methods in massive materials data from experiments or simulations to seek…

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

As data science and machine learning methods are taking on an increasingly important role in the materials research community, there is a need for the development of machine learning software tools that are easy to use (even for nonexperts…

FPGA programming is more complex as compared to Central Processing Units (CPUs) and Graphics Processing Units (GPUs). The coding languages to define the abstraction of Register Transfer Level (RTL) in High Level Synthesis (HLS) for FPGA…

The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…