【学术视频】机器学习-计算化学Workshop | Leopold Talirz

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图 | Leopold Talirz

题   目：The AiiDA Ecosystem for Computational Materials Science & Tutorial: AiiDA

报告人：Leopold Talirz

单   位：École Polytechnique Fédérale de Lausanne

时   间：2019-09-06

地   点：厦门大学化学化工学院

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报告摘要

AiiDA is a workflow manager for computational science with a strong focus on provenance, performance and extensibility. When executing a workflow, AiiDA records the provenance − calculations performed, codes used and data generated − in a directed acyclic graph tailored to provide full reproducibility of any given result. The AiiDA engine relies on a message queue in order to support high-throughput use cases of up to 50k calculations per hour, and the relational database backend enables performant queries on graphs of millions of nodes. AiiDA plugins extend the core python framework in numerous ways, from new workflows and connections to new simulation codes, support for alternative job schedulers, transport protocols or extensions of the AiiDA command line interface. While domain experts may install AiiDA on their own hardware, the AiiDA lab web platform gives novice users access to their personal AiiDA environment in the cloud, where they can run and manage workflows through tailored and lightweight web applications in the browser. The ecosystem is completed by the Materials Cloud dissemination portal (materialscloud.org), where researchers can publish their AiiDA graphs, thus providing access not only to the results of calculations, but to every step along the way. Peers can browse the database interactively, download individual files or the whole database, and start their research right from where the original author left off.

个人简介

Leopold Talirz got his PhD in Hutter group, University of Zurich in 2015. He was rewarded Empa Research Award for Ph.D. thesis and then he got SNF Early Postdoc. Mobility Fellow, Godby group, University of York, England, working on implemented manybody perturbation theory approximations in model code to compare against exact solutions of the Schrödinger equation. Since 2017, he worked as Postdoc in THEOS and LSMO groups, EPF Lausanne, Switzerland. Now he is endeavor to develop the Materials Cloud open science platform and the AiiDA framework for high-throughput calculations and provenance tracking, and adapting them for the study of nanoporous materials. 

会议简介

2019年9月3日-6日，由固体表面物理化学国家重点实验室（厦门大学）、福建省理论与计算化学重点实验室和厦门大学化学化工学院主办的“机器学习-计算化学Workshop”在厦门大学化学化工学院举办。本次Workshop邀请了相关领域的研究者报告领域前沿进展，并设置Hands-on tutorials环节帮助学员们熟悉代码的使用。此次Workshop的举办增进了不同领域研究者的交流，促进了开源共享的观念传递，希望推动大数据技术在计算化学和材料模拟等领域的应用。

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