High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P. Unsleber, Hongbin Liu, Leopold Talirz, Thomas Weymuth, Maximilian Mörchen, Adam Grofe, Dave Wecker, Christopher J. Stein, Ajay Panyala, Bo Peng, Karol Kowalski, Matthias Troyer, Markus Reiher
Quantum chemical calculations on atomistic systems have evolved into a standard approach to studying molecular matter. These calculations often involve a significant amount of manual input and specific process considerations, which could be automated and allow for further efficiencies. In our recent paper: High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation, we present the AutoRXN workflow, an automated workflow for exploratory high-throughput electronic structure calculations of molecular systems. In this workflow, (i) density functional theory methods are exploited to deliver minimum and transition-state structures and corresponding energies and properties, (ii) coupled cluster calculations are then launched for optimized structures to provide more accurate energy and property estimates, and (iii) multi-reference diagnostics are evaluated to back check the coupled cluster results and subject them to automated multi-configurational calculations for potential multi-configurational cases. All calculations are carried out in a cloud environment and support massive computational campaigns. Key features of all components of the AutoRXN workflow are autonomy, stability, and minimum operator interference. We highlight the AutoRXN workflow at the example of an autonomous reaction mechanism exploration of the mode of action of a homogeneous catalyst for the asymmetric reduction of ketones.
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Disparate Impacts on Online Information Access during the COVID-19 Pandemic
Jina Suh, Eric Horvitz, Ryen W. White, Tim Althoff
Despite efforts to close the long-term and emergent health equity gap, studies during the COVID-19 pandemic show that socioeconomically and environmentally disadvantaged subpopulations have been disproportionately harmed by the disease. Digital access to health services and information has also emerged as an important factor modulating health outcomes. During the pandemic, digital engagement in resources across health, educational, economic, and social needs became a necessity due to lockdown mandates and increased use of internet-based communication by public institutions. Unfortunately, disparities in digital access also reflect socioeconomic and environmental dimensions, which can lead to negative offline consequences, creating a “digital vicious cycle”. Therefore, it is a public health priority to identify vulnerable populations and to understand potential barriers to critical digital resources.
In a new paper: Disparate Impacts on Online Information Access during the COVID-19 Pandemic, published in Nature Communications, researchers from Microsoft Research and the University of Washington have collaborated to harness the centrality of web search engines for online information access to observe digital disparities during the pandemic. They analyzed over 55 billion web search interactions on Bing during the pandemic across 25,150 U.S. ZIP codes to reveal that socioeconomic and environmental factors are associated with the differential use of digital resources across different communities – even if they were digitally connected.
DeepSpeed Data Efficiency library: Towards less data, faster training, and higher model quality
DeepSpeed Team, Andrey Proskurin
DeepSpeed has released a new Data Efficiency library to optimize deep learning training efficiency and cost. The library offers new algorithms on efficient data sampling/scheduling via curriculum learning and efficient data routing via random layerwise token dropping, together with composable and customizable library support. The library greatly reduces training cost while maintaining model quality (1.5-2x less data and time for GPT-3/BERT pretraining), or further improves model quality under the same training cost (>1 point gain for GPT-3-1.3B zero/few-shot evaluation). The code is open-sourced at https://github.com/microsoft/DeepSpeed.
You can learn more in our blog post and in the papers below.
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