RECCR Rensselaer Exploratory Center for Cheminformatics Research
Rensselaer Exploratory Center for Cheminformatics Research (RECCR)


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Mark J. Embrechts

Embrechts, Mark J.; Ekins, Sean. Classification of metabolites with kernel-partial least squares (K-PLS). Drug Metabolism and Disposition (2007), 35(3), 325-327.

L. Han, M. Embrechts and K. Bennett, Kernel-based Multiple Response Latent Analysis with Entropy Loss Function, submitted to International Joint Conference on Neural Networks, 2007.

C. Matthew Sundling; N. Sukumar; Hongmei Zhang; Mark J. Embrechts; Curt M. Breneman, "Wavelets in chemistry and cheminformatics." Reviews in Computational Chemistry (2006), 22 295-329. CODEN: RCCHEY ISSN:1069-3599. AN 2006:161999

Embrechts, M. J.; Szymanski, B.; Sternickel, M. (2004) "Introduction to Scientific Data Mining: Direct Kernel Methods and Applications" Chapter 10 in Computationally Intelligent Hybrid Systems, Ovaska, S. J., Ed., Wiley Interscience, 317-363.

Embrechts, M. J.; Bress, R. C.; Kewley, R. H. (2004) "Feature Selection via Senitivity Analysis with Direct Kernel PLS" to be published in Guyon, I., and Gunn, S., Eds., Feature Selection in Machine Learning, Springer Verlag.

Breneman, C. M.; Sundling, C. M.; Sukumar, N.; Shen, L.; Katt, W. P.; Embrechts, M. J. (2003) "New Developments in PEST Shape/Prorerty Hybrid Descriptors" J. Comput.-Aided Mol.Design, 17, 231-240.

Embrechts, M. J.; Arciniegas, F. A.; Ozdemir, M.; Kewley, R. H. (2003) "Data Mining for Molecules with 2-D Neural Network Sensitivity Analysis" International Journal of Smart Engineering System Design, 5, 225-239.

Bennett K. P.; Embrechts M. J. (2003) "An Optimization Perspective on Kernel Partial Least Squares Regression"in J.A.K. Suykens et. al., eds., Advances in Learning Theory: Methods, Models and Applications, NATO-ASI Series in Computer and System Sciences, IOS Press, Amsterdam, The Netherlands, 227-246.

Breneman, C. M.; Bennett, K. P.; Embrechts, M. J.; Cramer, S. M.; Song, M.; Bi, J.; Sukumar, N. (2002) "Descriptor Generation, Selection and Model Building in Quantitative Structure-Property Analysis" in Experimental Design for Combinatorial and High Throughput Materials Development, Cawse, J. N. (ed), John Wiley, New York, 203-238.

Kewley, R. H.; Embrechts, M. J.; Breneman, C. M. (2000) "Data Strip Mining for the Virtual Design of Pharmaceuticals with Neural Networks" IEEE Transactions on Neural Networks, 11(3), 668-679.

Embrechts, M. J., Breneman, C.M., (1999 ) "Supervised GA-based Regression Clustering for Data Mining Molecular Properties" Proceedings 216th American Chemical Society National Meeting, Anaheim, CA.

Kewley, Jr.,R., Embrechts, M. J., Breneman, C.M.,( 1998) "Neural Network Analysis for Data Strip Mining Problems" in Intelligent Engineering Systems through Artificial Neural Networks, v 8, C. Dagli et al., eds., 391 - 396, ASME Press,.

Embrechts, M. J., Kewley, Jr., R., Breneman, C.M. (1998) "Computationally Intelligent Data Mining for the Automated Discovery of Novel Pharmaceuticals" in Intelligent Engineering Systems through Artificial Neural Networks; v 8, C. Dagli et al., eds., 397 - 403, ASME Press.

Embrechts, M. J., Breneman, C.M.( 1998) "Data mining with neural networks for the prediction and understanding of molecular properties" Proceedings 215th American Chemical Society National Meeting, Dallas, TX.

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