Result-Scalability: Following the Evolution of Selected Social Impact of HPC [0.03%]
成果可伸缩性：追踪HPC所选社会影响的演变过程
Sally Ellingson,Guillaume Pallez
Sally Ellingson
While the scientific community traditionally relies on various computational metrics to assess the performance of HPC systems -such as the TOP500 list (based on HPL performance), HPCG, Graph500, IO500- these metrics do not capture how HPC c...
Data-driven scalable pipeline using national agent-based models for real-time pandemic response and decision support [0.03%]
基于国家代理模型的数据驱动的大规模管道线用于疫情实时响应和决策支持
Parantapa Bhattacharya,Jiangzhuo Chen,Stefan Hoops et al.
Parantapa Bhattacharya et al.
This paper describes an integrated, data-driven operational pipeline based on national agent-based models to support federal and state-level pandemic planning and response. The pipeline consists of (i) an automatic semantic-aware scheduling...
Andrew E Blanchard,John Gounley,Debsindhu Bhowmik et al.
Andrew E Blanchard et al.
The COVID-19 pandemic highlights the need for computational tools to automate and accelerate drug design for novel protein targets. We leverage deep learning language models to generate and score drug candidates based on predicted protein b...
Free energy perturbation-based large-scale virtual screening for effective drug discovery against COVID-19 [0.03%]
基于自由能扰动的针对COVID-19的有效药物的大规模虚拟筛选发现
Zhe Li,Chengkun Wu,Yishui Li et al.
Zhe Li et al.
As a theoretically rigorous and accurate method, FEP-ABFE (Free Energy Perturbation-Absolute Binding Free Energy) calculations showed great potential in drug discovery, but its practical application was difficult due to high computational c...
Digital transformation of droplet/aerosol infection risk assessment realized on "Fugaku" for the fight against COVID-19 [0.03%]
利用"Fugaku"实现的滴度/气溶胶感染风险的数字化转型成为对抗COVID-19的新武器
Kazuto Ando,Rahul Bale,ChungGang Li et al.
Kazuto Ando et al.
The fastest supercomputer in 2020, Fugaku, has not only achieved digital transformation of epidemiology in allowing end-to-end, detailed quantitative modeling of COVID-19 transmissions for the first time but also transformed the behavior of...
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics [0.03%]
基于人工智能的多尺度模拟阐明SARS-CoV-2刺突蛋白动力学机制
Lorenzo Casalino,Abigail C Dommer,Zied Gaieb et al.
Lorenzo Casalino et al.
We develop a generalizable AI-driven workflow that leverages heterogeneous HPC resources to explore the time-dependent dynamics of molecular systems. We use this workflow to investigate the mechanisms of infectivity of the SARS-CoV-2 spike ...
Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action [0.03%]
智能解析：整合冷冻电镜与AI驱动的多分辨率模拟来观察严重急性呼吸系统综合症冠状病毒2的复制转录过程
Anda Trifan,Defne Gorgun,Michael Salim et al.
Anda Trifan et al.
The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) replication transcription complex (RTC) is a multi-domain protein responsible for replicating and transcribing the viral mRNA inside a human cell. Attacking RTC function with ...
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol [0.03%]
#COVID是气溶胶传播的：AI支持的多尺度计算显微镜技术在呼吸气溶胶中的delta SARS-CoV-2研究
Abigail Dommer,Lorenzo Casalino,Fiona Kearns et al.
Abigail Dommer et al.
We seek to completely revise current models of airborne transmission of respiratory viruses by providing never-before-seen atomic-level views of the SARS-CoV-2 virus within a respiratory aerosol. Our work dramatically extends the capabiliti...
Comparing perturbation models for evaluating stability of neuroimaging pipelines [0.03%]
比较扰动模型以评估神经影像处理流程的稳定性
Gregory Kiar,Pablo de Oliveira Castro,Pierre Rioux et al.
Gregory Kiar et al.
With an increase in awareness regarding a troubling lack of reproducibility in analytical software tools, the degree of validity in scientific derivatives and their downstream results has become unclear. The nature of reproducibility issues...
Feature-based Analysis of Large-scale Spatio-Temporal Sensor Data on Hybrid Architectures [0.03%]
基于混合架构的大规模时空传感器数据的特征分析方法研究
Joel Saltz,George Teodoro,Tony Pan et al.
Joel Saltz et al.
Analysis of large sensor datasets for structural and functional features has applications in many domains, including weather and climate modeling, characterization of subsurface reservoirs, and biomedicine. The vast amount of data obtained ...