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PAL – parallel active learning for machine-learned potentials

descriptionPublicationkeyboard_double_arrow_right Article , Report , Other literature type , Preprint , Book 01 Jan 2025Embargo end date: 01 Jan 2024 Germany English Publisher:Royal Society of Chemistry (RSC)Journal:Digital Discovery, volume 4, pages 1,901-1,911 (eissn: 2635-098X, Copyright policy )Funded by:DFG | unidentified, EC | BiCMat
Authors: Chen Zhou; Marlen Neubert; Yuri Koide; Yumeng Zhang; Van-Quan Vuong; Tobias Schlöder; Stefanie Dehnen; +1 Authors

doi: 10.1039/d5dd00073d , 10.5445/ir/1000184424 , 10.5445/ir/1000177857 , 10.48550/arxiv.2412.00401

arXiv: 2412.00401

PAL – parallel active learning for machine-learned potentials

Abstract

An automated, modular, and parallel active learning (PAL) library that integrates AL tasks and manages their execution and communication on shared- and distributed-memory systems using the Message Passing Interface (MPI).

Country
Germany
Related Organizations
Keywords

ddc:004, FOS: Computer and information sciences, Chemical Physics (physics.chem-ph), Computer Science - Machine Learning, Condensed Matter - Materials Science, 000, DATA processing & computer science, FOS: Physical sciences, Materials Science (cond-mat.mtrl-sci), Computational Physics (physics.comp-ph), Parallel, 004, Machine Learning (cs.LG), Distributed, Chemistry, Computer Science - Distributed, Parallel, and Cluster Computing, Physics - Chemical Physics, and Cluster Computing (cs.DC), Distributed, Parallel, and Cluster Computing (cs.DC), Physics - Computational Physics, info:eu-repo/classification/ddc/004

  • BIP!
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    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    		 Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    		 Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    		 Average
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
Green
gold