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Structural prediction of protein-protein interactions is important to understand the molecular basis of cellular interactions, but it still faces major challenges when significant conformational changes are present. We propose a generative…
With the advent of hundreds of cores on a chip to accelerate applications, the operating system (OS) needs to exploit the existing parallelism provided by the underlying hardware resources to determine the right amount of processes to be…
A method to search for local structural similarities in proteins at atomic resolution is presented. It is demonstrated that a huge amount of structural data can be handled within a reasonable CPU time by using a conventional relational…
Recent research efforts focus on reducing the computational and memory overheads of Large Language Models (LLMs) to make them feasible on resource-constrained devices. Despite advancements in compression techniques, non-linear operators…
This article describes a geometric partitioning software that can be used for quick computation of data partitions on many-core HPC machines. It is most suited for dynamic applications with load distributions that vary with time.…
Recently, the demand of low-power deep-learning hardware for industrial applications has been increasing. Most existing artificial intelligence (AI) chips have evolved to rely on new chip technologies rather than on radically new hardware…
Hyperdimensional computing (HDC), utilizing a parallel computing paradigm and efficient learning algorithm, is well-suited for resource-constrained artificial intelligence (AI) applications, such as in edge devices. In-memory computing…
High-throughput sequencing (HTS) technologies have revolutionized the field of genomics, enabling rapid and cost-effective genome analysis for various applications. However, the increasing volume of genomic data generated by HTS…
Molecular docking is a critical computational method in drug discovery used to predict the binding conformation and orientation of a ligand within a protein's binding site. Mapping this challenge onto a graph-based problem, specifically the…
This work presents a practical benchmarking framework for optimizing artificial intelligence (AI) models on ARM Cortex processors (M0+, M4, M7), focusing on energy efficiency, accuracy, and resource utilization in embedded systems. Through…
Data protection is a severe constraint in the heterogeneous IoT era. This article presents a Hardware-Software Co-Simulation of AES-128 bit encryption and decryption for IoT Edge devices using the Xilinx System Generator (XSG). VHDL…
We develop a pipeline to streamline neural architecture codesign for physics applications to reduce the need for ML expertise when designing models for novel tasks. Our method employs neural architecture search and network compression in a…
The increasing number of processing elements and decreas- ing memory to core ratio in modern high-performance platforms makes efficient strong scaling a key requirement for numerical algorithms. In order to achieve efficient scalability on…
I describe here the performances of a parallel treecode with individual particle timesteps. The code is based on the Barnes-Hut algorithm and runs cosmological N-body simulations on parallel machines with a distributed memory architecture…
Efficient deployment of neural networks on resource-constrained hardware demands optimal use of on-chip memory. In event-based processors, this is particularly critical for routing architectures, where substantial memory is dedicated to…
String barcoding is a recently introduced technique for genomic-based identification of microorganisms. In this paper we describe the engineering of highly scalable algorithms for robust string barcoding. Our methods enable distinguisher…
SISSO (sure-independence screening and sparsifying operator) is an artificial intelligence (AI) method based on symbolic regression and compressed sensing widely used in materials science research. SISSO++ is its C++ implementation that…
Neuromorphic computing applies insights from neuroscience to uncover innovations in computing technology. In the brain, billions of interconnected neurons perform rapid computations at extremely low energy levels by leveraging properties…
How can we design proteins with desired functions? We are motivated by a chemical intuition that both geometric structure and biochemical properties are critical to a protein's function. In this paper, we propose SurfPro, a new method to…
The rapid deployment of machine learning across platforms from milliwatt-class TinyML devices to large language models has made energy efficiency a primary constraint for sustainable AI. Across these scales, performance and energy are…