Machine Learning in Chemistry
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Machine Learning in Chemistry
By Jon Paul Janet, Heather J. KulikYu, L.; Zhang, W.; Wang, J.; Yu, Y. SeqGAN: Sequence Generative Adversarial Nets with Policy Gradient. arXiv e-prints 2016, abs/1609.05473. . Segler, M. H. S.; Kogej, T.; Tyrchan, C.; Waller, M. P. Generating Focused Molecule Libraries ...
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Machine Learning in Chemistry
By Hugh M. CartwrightFuzzy logic is a type of multi-valued logic that distinguishes more than just TRUE and FALSE values; it can map from a given set of input data to an output based on a set of fuzzy rules.67,80,81 It includes four components: ...
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Machine Learning in Chemistry: The Impact of Artificial Intelligence
By Hugh M CartwrightYet a perception remains that ML is obscure or esoteric, that only computer scientists can really understand it, and that few meaningful applications in scientific research exist. This book challenges that view.
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Machine Learning in Chemistry: Data-Driven Algorithms, Learning Systems, and Predictions
By Edward O. Pyzer-Knapp, Teodoro LainoAtomic-scale representation and statistical learning of tensorial properties -- Prediction of Mohs hardness with machine learning methods using compositional features -- High-dimensional neural network potentials for atomistic simulations - ...
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Machine Learning in Chemistry
By Edward O. Pyzer-Knapp, Teodoro Laino"Sponsored by the ACS Division of Computers in Chemistry."