A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials
Source abstract
Abstract
A novel approach for calibrating quantum-chemical properties determined as part of a high-throughput virtual screen to experimental analogs is presented.
Only a short abstract or summary was supplied by the source.
Source: crossref · Quality: short
Research context
OpenAlex topics: Machine Learning in Materials Science · Integrated Circuits and Semiconductor Failure Analysis · Electron and X-Ray Spectroscopy Techniques
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Chemistry and Chemical Biology
Harvard University
Cambridge
USA
Department of Chemistry and Applied Biosciences
ETH Zürich
Zürich
Switzerland
Funding
U.S. Department of Energy
References (50)
Show source-provided references
1. Pyzer-Knapp · Annu. Rev. Mater. Res. · 2015 · 45 · 19510.1146/annurev-matsci-070214-020823 ↗
2. Huskinson · Nature · 2014 · 505 · 19510.1038/nature12909 ↗
3. Shoichet · Nature · 2004 · 432 · 86210.1038/nature03197 ↗
4. Bajorath · Nat. Rev. Drug Discovery · 2002 · 1 · 88210.1038/nrd941 ↗
5. Halls · J. Power Sources · 2010 · 195 · 147210.1016/j.jpowsour.2009.09.024 ↗
6. Hachmann · J. Phys. Chem. Lett. · 2011 · 2 · 224110.1021/jz200866s ↗
7. Kanal · J. Phys. Chem. Lett. · 2013 · 4 · 161310.1021/jz400215j ↗
8. O'Boyle · J. Phys. Chem. C · 2011 · 115 · 1620010.1021/jp202765c ↗
9. Shu · J. Chem. Phys. · 2015 · 142 · 10410410.1063/1.4914294 ↗
10. Colón · J. Phys. Chem. C · 2014 · 118 · 538310.1021/jp4122326 ↗
11. Halls · New J. Phys. · 2013 · 15 · 10502910.1088/1367-2630/15/10/105029 ↗
12. Halls · Proc. SPIE · 2013 · 8829 · 88292610.1117/12.2025092 ↗
13. Kadantsev · J. Phys. Chem. Lett. · 2013 · 4 · 305610.1021/jz401479k ↗
14. Curtarolo · Nat. Mater. · 2013 · 12 · 19110.1038/nmat3568 ↗
15. Korth · Phys. Chem. Chem. Phys. · 2014 · 16 · 791910.1039/C4CP00547C ↗
16. Wilmer · Nat. Chem. · 2012 · 4 · 8310.1038/nchem.1192 ↗
17. Jain · APL Mater. · 2013 · 1 · 01100210.1063/1.4812323 ↗
18. Hachmann · Energy Environ. Sci. · 2014 · 7 · 69810.1039/C3EE42756K ↗
19. Ramakrishnan · J. Chem. Theory Comput. · 2015 · 11 · 208710.1021/acs.jctc.5b00099 ↗
20. E. O. Pyzer-Knapp , G.Simm, T.Lutzow, K.Li, L.Seress, J.Hachmann and A.Aspuru-Guzik, submitted
21. Becke · Phys. Rev. A: At., Mol., Opt. Phys. · 1988 · 38 · 309810.1103/PhysRevA.38.3098 ↗
22. Perdew · Phys. Rev. B: Condens. Matter Mater. Phys. · 1986 · 33 · 882210.1103/PhysRevB.33.8822 ↗
23. Becke · J. Chem. Phys. · 1993 · 98 · 564810.1063/1.464913 ↗
24. Zhao · Theor. Chem. Acc. · 2008 · 120 · 21510.1007/s00214-007-0310-x ↗
25. Zhao · J. Chem. Theory Comput. · 2007 · 3 · 28910.1021/ct6002719 ↗
26. Perdew · J. Chem. Phys. · 1996 · 105 · 998210.1063/1.472933 ↗
27. Perdew · Phys. Rev. Lett. · 1996 · 77 · 386510.1103/PhysRevLett.77.3865 ↗
28. Weigend · Phys. Chem. Chem. Phys. · 2005 · 7 · 329710.1039/b508541a ↗
29. Scharber · Adv. Mater. · 2006 · 18 · 78910.1002/adma.200501717 ↗
30. Silva · Comput. Theor. Chem. · 2011 · 966 · 12010.1016/j.comptc.2011.02.022 ↗
31. Song · Theor. Chem. Acc. · 2011 · 130 · 85110.1007/s00214-011-0997-6 ↗
32. Xu · J. Chem. Theory Comput. · 2011 · 7 · 166710.1021/ct2001057 ↗
33. Cohen · Chem. Rev. · 2012 · 112 · 28910.1021/cr200107z ↗
34. Edwards · Phys. Rev. Lett. · 2014 · 112 · 25300310.1103/PhysRevLett.112.253003 ↗
35. Rogers · J. Chem. Inf. Model. · 2010 · 50 · 74210.1021/ci100050t ↗
36. G. Landrum , RDKit: Open-source cheminformatics, rdkit.org
37. T. T. Tanimoto , An elementary mathematical theory of classification and prediction, IBM Report (November, 1958), cited in: G. Salton, Automatic Information Organization and Retrieval, McGraw-Hill New York, 1968
38. Fruchterman · Softw Pr. Exper · 1991 · 21 · 112910.1002/spe.4380211102 ↗
39. Gansner · Softw - Pr. Exp · 2000 · 30 · 120310.1002/1097-024X(200009)30:11<1203::AID-SPE338>3.0.CO;2-N ↗
40. Isayev · Chem. Mater. · 2015 · 27 · 73510.1021/cm503507h ↗
41. Seeger · Int. J. Neural Syst. · 2004 · 14 · 6910.1142/S0129065704001899 ↗
42. Obrezanova · J. Chem. Inf. Model. · 2007 · 47 · 184710.1021/ci7000633 ↗
43. Burden · J. Chem. Inf. Comput. Sci. · 2001 · 41 · 83010.1021/ci000459c ↗
44. Schwaighofer · J. Chem. Inf. Model. · 2007 · 47 · 40710.1021/ci600205g ↗
45. Gao · Bioinformatics · 2008 · 24 · i7010.1093/bioinformatics/btn278 ↗
46. Byrd · SIAM J. Sci. Comput. · 1995 · 16 · 119010.1137/0916069 ↗
47. Kümmel · Rev. Mod. Phys. · 2008 · 80 · 310.1103/RevModPhys.80.3 ↗
48. Ouvrard · Acta Crystallogr., Sect. B: Struct. Sci. · 2003 · 59 · 67610.1107/S0108768103019025 ↗
49. McDonagh · J. Chem. Inf. Model. · 2014 · 54 · 84410.1021/ci4005805 ↗
50. Harvard. Clean Energy Project. Database cepdb.molecularspace.org