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Microbiome studies have recently transitioned from experimental designs with a few hundred samples to designs spanning tens of thousands of samples. Modern studies such as the Earth Microbiome Project (EMP) afford the statistics crucial for…
The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly depending on the choice of computational…
Biological organisms must perform computation as they grow, reproduce, and evolve. Moreover, ever since Landauer's bound was proposed it has been known that all computation has some thermodynamic cost -- and that the same computation can be…
Finite-difference methods based on high-order stencils are widely used in seismic simulations, weather forecasting, computational fluid dynamics, and other scientific applications. Achieving HPC-level stencil computations on one…
Computing has a huge memory problem. The memory system, consisting of multiple technologies at different levels, is responsible for most of the energy consumption, performance bottlenecks, robustness problems, monetary cost, and hardware…
The emergence of "big data" offers unprecedented opportunities for not only accelerating scientific advances but also enabling new modes of discovery. Scientific progress in many disciplines is increasingly enabled by our ability to examine…
There are high technological and software demands associated with conducting brain-computer interface (BCI) research. In order to accelerate the development and accessibility of BCI, it is worthwhile to focus on open-source and desired…
Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts. We have not yet reached the advent of useful quantum computation, but when we do, it will affect nearly all scientific…
Data-parallel problems demand ever growing floating-point (FP) operations per second under tight area- and energy-efficiency constraints. In this work, we present Manticore, a general-purpose, ultra-efficient chiplet-based architecture for…
Stencil computation is one of the most used kernels in a wide variety of scientific applications, ranging from large-scale weather prediction to solving partial differential equations. Stencil computations are characterized by three unique…
Algorithm research focuses primarily on how many operations processors need to do (time complexity). But for many problems, both the runtime and energy used are dominated by memory accesses. In this paper, we present the first broad survey…
In the Python world, NumPy arrays are the standard representation for numerical data. Here, we show how these arrays enable efficient implementation of numerical computations in a high-level language. Overall, three techniques are applied…
quest for processing speed potential. In fact, we always get a fraction of the technically available computing power (so-called {\em theoretical peak}), and the gap is likely to go hand-to-hand with the hardware complexity of the target…
Programming is ubiquitous in applied biostatistics; adopting software engineering skills will help biostatisticians do a better job. To explain this, we start by highlighting key challenges for software development and application in…
A parallel code has been written in FORTRAN90, C, and MPI for the analysis of biological simulation data. Using a master/slave algorithm, the software operates on AMBER generated trajectory data using either UNIX or MPI file IO, and it…
Training machine learning algorithms is a computationally intensive process, which is frequently memory-bound due to repeatedly accessing large training datasets. As a result, processor-centric systems (e.g., CPU, GPU) suffer from costly…
Low-cost, high-throughput DNA and RNA sequencing (HTS) data is the backbone of the life sciences. Genome sequencing is now becoming a part of Predictive, Preventive, Personalized, and Participatory (termed 'P4') medicine. All genomic data…
Python is a popular programming language known for its ease of learning and extensive libraries. However, concerns about performance and energy consumption have led to the development of compilers to enhance Python code efficiency. Despite…
To execute scientific computing programs such as deep learning at high speed, GPU acceleration is a powerful option. With the recent advancements in web technologies, interfaces like WebGL and WebGPU, which utilize GPUs on the client side…
Processing-in-memory (PIM) promises to alleviate the data movement bottleneck in modern computing systems. However, current real-world PIM systems have the inherent disadvantage that their hardware is more constrained than in conventional…