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Table representation of search results timeline featuring number of search results per year.

Year Number of Results
2007 1
2008 1
2009 1
2010 6
2011 4
2012 6
2013 3
2014 2
2015 1
2018 1
2019 1
2020 2
2024 0

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29 results

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Page 1
Predicting the pKa of small molecule.
Rupp M, Körner R, Tetko IV. Rupp M, et al. Comb Chem High Throughput Screen. 2011 Jun 1;14(5):307-27. doi: 10.2174/138620711795508403. Comb Chem High Throughput Screen. 2011. PMID: 21470178 Review.
Machine learning estimates of natural product conformational energies.
Rupp M, Bauer MR, Wilcken R, Lange A, Reutlinger M, Boeckler FM, Schneider G. Rupp M, et al. PLoS Comput Biol. 2014 Jan;10(1):e1003400. doi: 10.1371/journal.pcbi.1003400. Epub 2014 Jan 16. PLoS Comput Biol. 2014. PMID: 24453952 Free PMC article.
Multi-task learning for pKa prediction.
Skolidis G, Hansen K, Sanguinetti G, Rupp M. Skolidis G, et al. Among authors: rupp m. J Comput Aided Mol Des. 2012 Jul;26(7):883-95. doi: 10.1007/s10822-012-9582-x. Epub 2012 Jun 20. J Comput Aided Mol Des. 2012. PMID: 22714263
Orbital-free bond breaking via machine learning.
Snyder JC, Rupp M, Hansen K, Blooston L, Müller KR, Burke K. Snyder JC, et al. Among authors: rupp m. J Chem Phys. 2013 Dec 14;139(22):224104. doi: 10.1063/1.4834075. J Chem Phys. 2013. PMID: 24329053
Graph Kernels for Molecular Similarity.
Rupp M, Schneider G. Rupp M, et al. Mol Inform. 2010 Apr 12;29(4):266-73. doi: 10.1002/minf.200900080. Epub 2010 Apr 20. Mol Inform. 2010. PMID: 27463053
Finding density functionals with machine learning.
Snyder JC, Rupp M, Hansen K, Müller KR, Burke K. Snyder JC, et al. Among authors: rupp m. Phys Rev Lett. 2012 Jun 22;108(25):253002. doi: 10.1103/PhysRevLett.108.253002. Epub 2012 Jun 19. Phys Rev Lett. 2012. PMID: 23004593
29 results