Related papers: Grid enabled virtual screening against malaria
Deploying a Machine Learning (ML) training pipeline into production requires good software engineering practices. Unfortunately, the typical data science workflow often leads to code that lacks critical software quality attributes. This…
Distributed digital infrastructures for computation and analytics are now evolving towards an interconnected ecosystem allowing complex applications to be executed from IoT Edge devices to the HPC Cloud (aka the Computing Continuum, the…
Virtual screening (VS) is an essential task in drug discovery, focusing on the identification of small-molecule ligands that bind to specific protein pockets. Existing deep learning methods, from early regression models to recent…
For decades, researchers have been applying computer simulation to address problems in biology. However, many of these "grand challenges" in computational biology, such as simulating how proteins fold, remained unsolved due to their great…
Large language models (LLMs) require substantial computational resources, leading to significant carbon emissions and operational costs. Although training is energy-intensive, the long-term environmental burden arises from inference,…
To support rapid AI advances and broaden access to large-scale computing resources for under-resourced institutions at the Mid-South, we established the first regional mid-scale GPU cluster at the University of Memphis (UofM), iTiger. We…
The Data Handling Pipeline ("Pipeline") has been developed for the Fermi Gamma-Ray Space Telescope (Fermi) Large Area Telescope (LAT) which launched in June 2008. Since then it has been in use to completely automate the production of data…
Optimizing modern production plants using the job-shop principle is a known hard problem. For very large plants, like semiconductor fabs, the problem becomes unsolvable on a plant-wide scale in a reasonable amount of time using classical…
Malware detection is increasingly challenged by evolving techniques like obfuscation and polymorphism, limiting the effectiveness of traditional methods. Meanwhile, the widespread adoption of software containers has introduced new security…
Binding processes are difficult to sample with molecular-dynamics (MD) simulations. In particular, the state space exploration is often incomplete. Evaluating the molecular interaction energy on a grid circumvents this problem but is…
IT based scientific research requires high computational resources. The limitation on funding and infrastructure led the high performance computing era from supercomputer to cluster and grid computing technology. Parallel application…
The growing global energy demand and the urgent need for sustainability call for innovative ways to boost energy efficiency. While advanced energy-saving systems exist, they often fall short without user engagement. Providing feedback on…
Malaria is a serious disease caused by the Plasmodium parasite that transmitted through the bite of a female Anopheles mosquito and invades human erythrocytes. Malaria must be recognized precisely in order to treat the patient in time and…
Effective and efficient mitigation of malware is a long-time endeavor in the information security community. The development of an anti-malware system that can counteract an unknown malware is a prolific activity that may benefit several…
The Internet of Things (IOT) sensor network is an effective solution for monitoring environment condition. IOT sensor network generates massive data, and the abilities of massive data storage, processing and query become technical…
Grid computing is a computation methodology using group of clusters connected over high-speed networks that involves coordinating and sharing computational power, data storage and network resources. Integrating a set of clusters of…
Predicting the performance of various infrastructure design options in complex federated infrastructures with computing sites distributed over a wide area network that support a plethora of users and workflows, such as the Worldwide LHC…
The increasing number of edge devices with enhanced sensing capabilities, such as smartphones, wearables, and IoT devices equipped with sensors, holds the potential for innovative smart-edge applications in healthcare. These devices…
Wider adoption of the Grid concept has led to an increasing amount of federated computational, storage and visualisation resources being available to scientists and researchers. Distributed and heterogeneous nature of these resources…
Cloud computing is an established technology allowing users to share resources on a large scale, never before seen in IT history. A cloud system connects multiple individual servers in order to process related tasks in several environments…