David A. Winkler

Publication Activity (10 Years)

Years Active: 1999-2022
Publications (10 Years): 11

Top Topics

Relevance Vector Machines

Learning Models

Feature Importance

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

Publications

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 (2022)
David A. Winkler
Potent antimalarial drugs with validated activities. Nat. Mach. Intell. 4 (2) (2022)
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)
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) (2022)
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 (2022)
Marco Fronzi, Olexandr Isayev, David A. Winkler, Joseph G. 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) (2021)
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) (2021)
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 (2021)
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 (2019)
David A. Winkler
Sparse QSAR modelling methods for therapeutic and regenerative medicine. J. Comput. Aided Mol. Des. 32 (4) (2018)
Toshio Fujita, David A. Winkler
Understanding the Roles of the "Two QSARs". J. Chem. Inf. Model. 56 (2) (2016)
Frank R. Burden, David A. Winkler
Relevance Vector Machines: Sparse Classification Methods for QSAR. J. Chem. Inf. Model. 55 (8) (2015)
David L. J. Alexander, Alexander Tropsha, David A. Winkler
: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models. J. Chem. Inf. Model. 55 (7) (2015)
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) (2013)
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) (2013)
David A. Winkler, Frank R. Burden, Julianne D. Halley
Embryogenesis. Artif. Life 15 (4) (2009)
Frank R. Burden, Mitchell J. Polley, David A. Winkler
Toward Novel Universal Descriptors: Charge Fingerprints. J. Chem. Inf. Model. 49 (3) (2009)
Julianne D. Halley, David A. Winkler
Critical-like self-organization and natural selection: Two facets of a single evolutionary process? Biosyst. 92 (2) (2008)
Julianne D. Halley, David A. Winkler
Consistent concepts of self-organization and self-assembly. Complex. 14 (2) (2008)
Julianne D. Halley, David A. Winkler
Classification of emergence and its relation to self-organization. Complex. 13 (5) (2008)
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) (2003)
David A. Winkler
The role of quantitative structure-activity relationships (QSAR) in biomolecular discovery. Briefings Bioinform. 3 (1) (2002)
F. 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) (2001)
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) (2000)
Frank R. Burden, David A. Winkler
New QSAR Methods Applied to Structure-Activity Mapping and Combinatorial Chemistry. J. Chem. Inf. Comput. Sci. 39 (2) (1999)