Adaptive machine learning framework to accelerate ab initio molecular dynamics

International Journal of Quantum Chemistry

Volumn 115, Issue 16, 2015, Pages 1074-1083

  Botu, Venkatesh ^a   Ramprasad, Rampi ^a  

^a UNIVERSITY OF CONNECTICUT   (United States)

Author keywords

ab initio molecular dynamics; accelerate; adaptive; fingerprint; machine learning

Indexed keywords

LEARNING SYSTEMS; MACHINE LEARNING; MOLECULAR DYNAMICS; QUANTUM THEORY;

AB INITIO MOLECULAR DYNAMICS; ACCELERATE; ADAPTIVE; ADAPTIVE MACHINE LEARNING; ATOMIC CONFIGURATION; CHEMICAL ENVIRONMENT; FINGERPRINT; STRUCTURE AND PROPERTIES;

LEARNING ALGORITHMS;

EID: 84936800621     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24836     Document Type: Article

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