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ORCIDDavid A. Winkler
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2020 – today
- 2022
[j25]Divish Rengasamy, Jimiama Mafeni Mase
, Aayush Kumar, Benjamin Rothwell, Mercedes Torres Torres, Morgan R. Alexander, David A. Winkler, Grazziela P. Figueredo:
Feature importance in machine learning models: A fuzzy information fusion approach. Neurocomputing 511: 163-174 (2022)- [j24]Jeaphianne P. M. van Rijn, Antreas Afantitis, Mustafa Culha, Maria Dusinska, Thomas E. Exner, Nina Jeliazkova, Eleonora Marta Longhin, Iseult Lynch, Georgia Melagraki, Penny Nymark, Anastasios G. Papadiamantis, David A. Winkler, Hulya Yilmaz, Egon L. Willighagen:
European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials. J. Cheminformatics 14(1): 57 (2022) - [j23]David A. Winkler:
Potent antimalarial drugs with validated activities. Nat. Mach. Intell. 4(2): 102-103 (2022) - [c1]Aayush Kumar, Jimiama Mafeni Mase, Divish Rengasamy, Benjamin Rothwell, Mercedes Torres Torres, David A. Winkler, Grazziela P. Figueredo:
EFI: A Toolbox for Feature Importance Fusion and Interpretation in Python. LOD (2) 2022: 249-264 - [i4]Aayush Kumar, Jimiama Mafeni Mase, Divish Rengasamy, Benjamin Rothwell, Mercedes Torres Torres, David A. Winkler, Grazziela P. Figueredo:
EFI: A Toolbox for Feature Importance Fusion and Interpretation in Python. CoRR abs/2208.04343 (2022) - 2021
- [j22]Marco Fronzi, Olexandr Isayev, David A. Winkler, Joseph George Shapter, Amanda V. Ellis, Peter C. Sherrell, Nick A. Shepelin, Alexander Corletto, Michael J. Ford:
Active Learning in Bayesian Neural Networks for Bandgap Predictions of Novel Van der Waals Heterostructures. Adv. Intell. Syst. 3(11): 2100080 (2021) - [j21]Sachini P. Kadaoluwa Pathirannahalage, Nastaran Meftahi, Aaron Elbourne, Alessia C. G. Weiss, Chris F. McConville, Agilio Padua, David A. Winkler, Margarida Costa Gomes, Tamar L. Greaves, Tu C. Le, Quinn A. Besford, Andrew J. Christofferson:
Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations. J. Chem. Inf. Model. 61(9): 4521-4536 (2021) - [i3]Divish Rengasamy, Jimiama Mafeni Mase, Mercedes Torres Torres, Benjamin Rothwell, David A. Winkler, Grazziela P. Figueredo:
Mechanistic Interpretation of Machine Learning Inference: A Fuzzy Feature Importance Fusion Approach. CoRR abs/2110.11713 (2021) - 2020
- [j20]David A. Winkler:
Ligand Entropy Is Hard but Should Not Be Ignored. J. Chem. Inf. Model. 60(10): 4421-4423 (2020)
2010 – 2019
- 2019
- [j19]Paulius Mikulskis, Morgan R. Alexander, David A. Winkler:
Toward Interpretable Machine Learning Models for Materials Discovery. Adv. Intell. Syst. 1(8): 1900045 (2019) - [j18]David A. Winkler, Andrew C. Warden, Thierry Prangé, N. Colloc'h, A. W. Thornton, J.-F. Ramirez-Gil, G. Farjot, I. Katz:
Massive in Silico Study of Noble Gas Binding to the Structural Proteome. J. Chem. Inf. Model. 59(11): 4844-4854 (2019) - [j17]David Howard, Ágoston E. Eiben, Danielle Frances Kennedy, Jean-Baptiste Mouret, Philip Valencia, David A. Winkler:
Evolving embodied intelligence from materials to machines. Nat. Mach. Intell. 1(1): 12-19 (2019) - [i2]David Howard, Ágoston E. Eiben, Danielle Frances Kennedy, Jean-Baptiste Mouret, Philip Valencia, David A. Winkler:
Evolving embodied intelligence from materials to machines. CoRR abs/1901.05704 (2019) - [i1]Marco Fronzi, Mutaz Abu Ghazaleh, Olexandr Isayev, David A. Winkler, Joe Shapter, Michael J. Ford:
Impressive computational acceleration by using machine learning for 2-dimensional super-lubricant materials discovery. CoRR abs/1911.11559 (2019) - 2018
- [j16]David A. Winkler:
Sparse QSAR modelling methods for therapeutic and regenerative medicine. J. Comput. Aided Mol. Des. 32(4): 497-509 (2018) - 2016
- [j15]Toshio Fujita, David A. Winkler:
Understanding the Roles of the "Two QSARs". J. Chem. Inf. Model. 56(2): 269-274 (2016) - 2015
- [j14]David L. J. Alexander, Alexander Tropsha, David A. Winkler:
Beware of R2: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models. J. Chem. Inf. Model. 55(7): 1316-1322 (2015) - [j13]Frank R. Burden, David A. Winkler:
Relevance Vector Machines: Sparse Classification Methods for QSAR. J. Chem. Inf. Model. 55(8): 1529-1534 (2015) - 2013
- [j12]Maryam Salahinejad, Tu C. Le, David A. Winkler:
Capturing the Crystal: Prediction of Enthalpy of Sublimation, Crystal Lattice Energy, and Melting Points of Organic Compounds. J. Chem. Inf. Model. 53(1): 223-229 (2013) - [j11]Maryam Salahinejad, Tu C. Le, David A. Winkler:
Correction to Capturing the Crystal: Prediction of Enthalpy of Sublimation, Crystal Lattice Energy, and Melting Points of Organic Compounds. J. Chem. Inf. Model. 53(3): 737 (2013)
2000 – 2009
- 2009
- [j10]David A. Winkler, Frank R. Burden, Julianne D. Halley:
Predictive Mesoscale Network Model of Cell Fate Decisions during C. elegans Embryogenesis. Artif. Life 15(4): 411-421 (2009) - [j9]Frank R. Burden, Mitchell J. Polley, David A. Winkler:
Toward Novel Universal Descriptors: Charge Fingerprints. J. Chem. Inf. Model. 49(3): 710-715 (2009) - [p1]Frank R. Burden, David A. Winkler:
Bayesian Regularization of Neural Networks. Artificial Neural Networks 2009: 23-42 - 2008
- [j8]Julianne D. Halley, David A. Winkler:
Critical-like self-organization and natural selection: Two facets of a single evolutionary process? Biosyst. 92(2): 148-158 (2008) - [j7]Julianne D. Halley, David A. Winkler:
Classification of emergence and its relation to self-organization. Complex. 13(5): 10-15 (2008) - [j6]Julianne D. Halley, David A. Winkler:
Consistent concepts of self-organization and self-assembly. Complex. 14(2): 10-17 (2008) - 2003
- [j5]Michael J. Sorich, John O. Miners, Ross A. McKinnon, David A. Winkler, Frank R. Burden, Paul A. Smith:
Comparison of Linear and Nonlinear Classification Algorithms for the Prediction of Drug and Chemical Metabolism by Human UDP-Glucuronosyltransferase Isoforms. J. Chem. Inf. Comput. Sci. 43(6): 2019-2024 (2003) - 2002
- [j4]David A. Winkler:
The role of quantitative structure-activity relationships (QSAR) in biomolecular discovery. Briefings Bioinform. 3(1): 73-86 (2002) - 2001
- [j3]Feng Wang, H. Mackenzie-Ross, David A. Winkler, Ian E. McCarthy, Laurence Campbell, Michael J. Brunger:
A high-resolution electron momentum spectroscopy and density functional theory study into the complete valence electronic structure of allene. J. Comput. Chem. 22(13): 1321-1333 (2001) - 2000
- [j2]Frank R. Burden, Martyn G. Ford, David C. Whitley, David A. Winkler:
Use of Automatic Relevance Determination in QSAR Studies Using Bayesian Neural Networks. J. Chem. Inf. Comput. Sci. 40(6): 1423-1430 (2000)
1990 – 1999
- 1999
- [j1]Frank R. Burden, David A. Winkler:
New QSAR Methods Applied to Structure-Activity Mapping and Combinatorial Chemistry. J. Chem. Inf. Comput. Sci. 39(2): 236-242 (1999)
Coauthor Index
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