Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks

Journal of Chemical Physics

Volumn 130, Issue 13, 2009, Pages

  Pukrittayakamee, A ^a   Malshe, M ^a   Hagan, M ^a   Raff, L M ^b   Narulkar, R ^a   Bukkapatnum, S ^b   Komanduri, R ^a  

^a Oklahoma State University   (United States)

^b OKLAHOMA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHODS; AB INITIO MOLECULAR DYNAMICS; BAYESIAN REGULARIZATIONS; COMBINED FUNCTIONS; EARLY STOPPING; EMPIRICAL POTENTIALS; FORCE FIELDS; FUNCTION FITTINGS; GAS-PHASE CHEMICAL REACTIONS; MONTE CARLO STUDIES; NEURAL-NETWORK; OUTPUT LAYERS; OVER FITTINGS; POTENTIAL-ENERGY SURFACES; REACTION DYNAMICS; RMS ERRORS; SAMPLE TESTING; SIMULTANEOUS FITTINGS; SINGLE OUTPUTS; STANDARD METHODS; TRAINING DATUM; TRAINING TECHNIQUES;

DERIVATIVES; DYNAMICS; GRAFTING (CHEMICAL); INTERPOLATION; MOLECULAR DYNAMICS; MOLECULAR PHYSICS; POTENTIAL ENERGY; REACTION KINETICS; STATISTICAL TESTS; SYNTHESIS (CHEMICAL);

FEEDFORWARD NEURAL NETWORKS;

EID: 64549148884     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3095491     Document Type: Article

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