706 research outputs found
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks
In de novo drug design, computational strategies are used to generate novel
molecules with good affinity to the desired biological target. In this work, we
show that recurrent neural networks can be trained as generative models for
molecular structures, similar to statistical language models in natural
language processing. We demonstrate that the properties of the generated
molecules correlate very well with the properties of the molecules used to
train the model. In order to enrich libraries with molecules active towards a
given biological target, we propose to fine-tune the model with small sets of
molecules, which are known to be active against that target.
Against Staphylococcus aureus, the model reproduced 14% of 6051 hold-out test
molecules that medicinal chemists designed, whereas against Plasmodium
falciparum (Malaria) it reproduced 28% of 1240 test molecules. When coupled
with a scoring function, our model can perform the complete de novo drug design
cycle to generate large sets of novel molecules for drug discovery.Comment: 17 pages, 17 figure
A fundamental test of the Higgs Yukawa coupling at RHIC in A+A collisions
Searches for the intermediate boson, , the heavy quantum of the Weak
Interaction, via its semi-leptonic decay, , in the 1970's instead
discovered unexpectedly large hadron production at high , notably ,
which provided a huge background of from internal and external
conversions. Methods developed at the CERN ISR which led to the discovery of
direct-single- in 1974, later determined to be from the semi-leptonic
decay of charm which had not yet been discovered, were used by PHENIX at RHIC
to make precision measurements of heavy quark production in p-p and Au+Au
collisions, leading to the puzzle of apparent equal suppression of light and
heavy quarks in the QGP. If the Higgs mechanism gives mass to gauge bosons but
not to fermions, then a proposal that all 6 quarks are nearly massless in a
QGP, which would resolve the puzzle, can not be excluded. This proposal can be
tested with future measurements of heavy quark correlations in A+A collisionsComment: 12 pages, 16 figures, 26th Winter Workshop on Nuclear Dynamics, Ocho
Rios, Jamaica WI, January 2-9, 2010. Corrected citation of 1974 direct single
lepton discover
Automorphism Properties and Classification of Adinkras
Adinkras are graphical tools for studying off-shell representations of supersymmetry. In this paper we efficiently classify the automorphism groups of Adinkras relative to a set of local parameters. Using this, we classify Adinkras according to their equivalence and isomorphism classes. We extend previous results dealing with characterization of Adinkra degeneracy via matrix products and present algorithms for calculating the automorphism groups of Adinkras and partitioning Adinkras into their isomorphism classes
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Measurement of total cross sections on hydrogen and deuterium
Total cross sections of {pi}{sup {+-}}, K{sup {+-}}, p and {bar p} on hydrogen and deuterium are to be measured at about eight energies between 20 GeV and the maximum available energy. An accuracy of about one part in one thousand will yield the energy dependence of cross sections, comparisons of cross sections within SU(3) supermultiplets, and stringent tests of high energy limiting theorems
Observation of Hadronic W Decays in t-tbar Events with the Collider Detector at Fermilab
We observe hadronic W decays in t-tbar -> W (-> l nu) + >= 4 jet events using
a 109 pb-1 data sample of p-pbar collisions at sqrt{s} = 1.8 TeV collected with
the Collider Detector at Fermilab (CDF). A peak in the dijet invariant mass
distribution is obtained that is consistent with W decay and inconsistent with
the background prediction by 3.3 standard deviations. From this peak we measure
the W mass to be 77.2 +- 4.6 (stat+syst) GeV/c^2. This result demonstrates the
presence of two W bosons in t-tbar candidates in the W (-> l nu) + >= 4 jet
channel.Comment: 20 pages, 4 figures, submitted to PR
Search for a Fourth-Generation Quark More Massive than the Z0 Boson in ppbar Collisions at sqrt(s) = 1.8 TeV
We present the results of a search for pair production of a fourth-generation
charge -1/3 quark (b') in sqrt(s)=1.8 TeV ppbar collisions using 88 pb^(-1) of
data obtained with the Collider Detector at Fermilab. We assume that both
quarks decay via the flavor-changing neutral current process b' -> bZ and that
the b' mass is greater than m_Z + m_b. We studied the decay mode b'b'bar -> ZZ
b bbar where one Z0 decays into e^+e^- or mu^+ mu^- and the other decays
hadronically, giving a signature of two leptons plus jets. An upper limit on
the cross section of ppbar -> b'b'bar times [BR (b' -> bZ)]^2 is established as
a function of the b' mass. We exclude at 95% confidence level a b' quark with
mass between 100 and 199 GeV/c^2 for BR(b' -> bZ) = 100%.Comment: 12 pages, 2 figures, submitted to Phys. Rev. Letters on 9/12/9
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