Accurate solubility prediction with error bars for electrolytes: A machine learning approach

Journal of Chemical Information and Modeling

Volumn 47, Issue 2, 2007, Pages 407-424

  Schwaighofer, Anton ^a   Schroeter, Timon ^a,b   Mika, Sebastian ^c   Laub, Julian ^a   Ter Laak, Antonius ^d   Sülzle, Detlev ^d   Ganzer, Ursula ^d   Heinrich, Nikolaus ^d   Müller, Klaus Robert ^a,b  

^a FRAUNHOFER FIRST   (Germany)

^b TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^c idalab GmbH   (Germany)

^d BAYER PHARMA AG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DATA REDUCTION; ERROR ANALYSIS; MATHEMATICAL MODELS; POLYELECTROLYTES; SOLUBILITY;

ERROR BARS; GAUSSIAN PROCESS NONLINEAR REGRESSION MODEL (GPSOL); SCIENTIFIC STUDIES;

LEARNING SYSTEMS;

ELECTROLYTE;

ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMICAL MODEL; CHEMICAL STRUCTURE; COMPUTER SIMULATION; SOLUBILITY;

COMPUTER SIMULATION; ELECTROLYTES; MODELS, CHEMICAL; MOLECULAR STRUCTURE; NEURAL NETWORKS (COMPUTER); SOLUBILITY;

EID: 34247186391     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci600205g     Document Type: Article

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