STAR - Sparsity through Automated Rejection

Burbidge, Robert; Trotter, Matthew; Buxton, Bernard F.; Holden, Sean B.

doi:10.1007/3-540-45720-8_78

Cited by 3 publications

(2 citation statements)

References 4 publications

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“…SVMs have been used in a range of problems including drug design (Burbidge et al, 2000), image recognition and text classification (Joachims, 1998).…”

Section: Support Vector Machinementioning

confidence: 99%

Support Vector Machines for Prediction of Protein Domain Structural Class

Cai

Liu

et al. 2003

Journal of Theoretical Biology

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The support vector machines (SVMs) method was introduced for predicting the structural class of protein domains. The results obtained through the self-consistency test, jack-knife test, and independent dataset test have indicated that the current method and the elegant component-coupled algorithm developed by Chou and co-workers, if effectively complemented with each other, may become a powerful tool for predicting the structural class of protein domains. r

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“…SVMs have been used in a range of problems including drug design (Burbidge et al, 2000), image recognition and text classification (Joachims, 1998).…”

Section: Support Vector Machinementioning

confidence: 99%

Support Vector Machines for Prediction of Protein Domain Structural Class

Cai

Liu

et al. 2003

Journal of Theoretical Biology

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“…It is a key element for describing electronic structure and plays an important role in governing noncovalent interactions. As such, it has been used to characterize electronic materials, to characterize lead compounds in drug discovery, and to develop force field parameters for molecular dynamics simulations. However, those systems containing elements from the third period and beyond have computational requirements associated with treating large numbers of electrons that often make such calculations intractable.…”

Section: Introductionmentioning

confidence: 99%

Utilizing Relativistic Effective Core Potentials for Accurate Calculations of Molecular Polarizabilities on Transition Metal Compounds

2006

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The requirements necessary to extend an ECP basis set for the calculation of electric and linear optical properties to the transition metals are studied. Previously an augmentation of the SBK basis set for 39 elements with s and p electron only valences (H-Rn, excluding Ga, In, and Tl) [J. Comput. Chem., 2005, 26, 1464-1471] was presented. In this work, electric dipole moments, polarizabilities, and anisotropies of selected metal hydrides, sulfides, and bromides, cisplatin, and the Fe, Ru, and Os metallocene derivatives along with many other systems are calculated and discussed. ECP calculations of molecules containing 3d and 4d metal centers among main group atoms have good agreement, often within 1-2% of the all-electron result at the time-dependent Hartree-Fock (TDHF)/Sadlej level of theory. Molecules with a 5d metal center have a large difference from and are more accurate than the all-electron results due to the inclusion of relativistic effects in the ECPs. The polarizability as calculated with and without ECPs of metallic clusters and surfaces is increasingly different as atomic number increases, again due to a lack of relativistic effects in the all-electron calculations. The augmented ECP calculations are consistent with relativistic all-electron results, while the Sadlej calculations are consistent with other nonrelativistic results. Both relativistic and basis set effects are less noticeable when the metal is in a formally positive state.

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