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Friday, November 30, 2018

Evolving and nano data enabled machine intelligence for chemical reaction optimization

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Daniel Reker, Gonçalo J. L. Bernardes, Tiago Rodrigues (2018) Highlighted by Jan Jensen This paper is probably on the edge of what mo...
Thursday, November 15, 2018

Carbo‐biphenyls and Carbo‐terphenyls: Oligo(phenylene ethynylene) Ring Carbo‐mers

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Chongwei, Z.; Albert, P.; Carine, D.; Brice, K.; Alix, S.; Valérie, M.; Remi, C., Angew. Chem. Int. Ed . 2018, 57, 5640-5644 Contributed by...
Tuesday, October 30, 2018

Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation

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Jiaxuan You, Bowen Liu, Rex Ying, Vijay Pande, Jure Leskovec (2018) Highlighted by Jan Jensen Ever since Alán Aspuru-Guzik and co-wor...
Friday, October 12, 2018

Teaching an old carbocation new tricks: Intermolecular C–H insertion reactions of vinyl cations

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Popov, S.; Shao, B.; Bagdasarian, A. L.; Benton, T. R.; Zou, L.; Yang, Z.; Houk, K. N.; Nelson, H. M., Science 2018, 361, 381 Contributed...
Sunday, September 30, 2018

DeepSMILES: An adaptation of SMILES for use in machine-learning of chemical structures

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Noel M. O’Boyle and Andrew Dalke (2018) Highlighted by Jan Jensen There's been a lot of work in the last few years on machine learnin...
Thursday, September 27, 2018

Curved Aromatic molecules – 4 new examples

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Contributed by Steven Bacharach Reposted from Computational Organic Chemistry with permission I have recently been interested in curved...
Tuesday, September 18, 2018

Rearrangement of Hydroxylated Pinene Derivatives to Fenchone-Type Frameworks: Computational Evidence for Dynamically-Controlled Selectivity

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Blümel, M.; Nagasawa, S.; Blackford, K.; Hare, S. R.; Tantillo, D. J.; Sarpong, R., J. Am. Chem. Soc . 2018, 140, 9291-9298 Contributed by...