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At least 1,027 records · Page 57

Expanding the Domain of Applicability of Machine Learning Models with Limited Data for Drug Property Prediction

Accurate machine learning models for predicting small molecule interactions with biological targets are essential for therapeutic discovery, biothreat response, and computational drug design, but their performance is often limited for understudied targets with sparse experimental data. To address this challenge, we developed and evaluated methods to improve molecular property prediction under low-data conditions, using the NimA-related kinase (NEK) family as a proof-of-concept. This work focused on two complementary goals within the ATOM Modeling PipeLine (AMPL) and the Generative Molecular Design (GMD) loop: expanding model applicability through transfer learning, representation learning, feature scaling, sampling strategies, and active-learning-inspired compound selection; and enabling efficient virtual screening to prioritize compounds that balance predicted activity, design objectives, and synthetic accessibility.

organic↗

ON THE ROTATION OF SUNSPOTS AND THEIR MAGNETIC POLARITY

The rotation of sunspots of 2 yr in two different solar cycles is studied with the data from the Helioseismic and Magnetic Imager on board the Solar Dynamics Observatory and the Michelson Doppler Imager instrument on board the Solar and Heliospheric Observataory . We choose the α sunspot groups and the relatively large and stable sunspots of complex active regions in our sample. In the year of 2003, the α sunspot groups and the preceding sunspots tend to rotate counterclockwise and have positive magnetic polarity in the northern hemisphere. In the southern hemisphere, the magnetic polarity and rotational tendency of the α sunspot groups and the preceding sunspots are opposite to the northern hemisphere. The average rotational speed of these sunspots in 2003 is about 0.°65 hr{sup 1}. From 2014 January to 2015 February, the α sunspot groups and the preceding sunspots tend to rotate clockwise and have negative magnetic polarity in the northern hemisphere. The patterns of rotation and magnetic polarity of the southern hemisphere are also opposite to those of the northern hemisphere. The average rotational speed of these sunspots in 2014/2015 is about 1.°49 hr{sup 1}. The rotation of the relatively large and stable preceding sunspots and that of the α sunspot groups located in the same hemisphere have opposite rotational direction in 2003 and 2014/2015.

79 ASTRONOMY AND ASTROPHYSICS↗

First Measurement of 87 Rb( α , xn ) Cross Sections at Weak r -process Energies in Supernova ν -driven Ejecta to Investigate Elemental Abundances in Low-metallicity Stars

Observed abundances of Z ∼ 40 elements in metal-poor stars vary from star to star, indicating that the rapid and slow neutron capture processes may not contribute alone to the synthesis of elements beyond iron. The weak r-process was proposed to produce Z ∼ 40 elements in a subset of old stars. Thought to occur in the ν-driven ejecta of a core-collapse supernova, ( α, xn ) reactions would drive the nuclear flow toward heavier masses at T = 2−5 GK. However, current comparisons between modeled and observed yields do not bring satisfactory insights into the stellar environment, mainly due to the uncertainties of the nuclear physics inputs where the dispersion in a given reaction rate often exceeds 1 order of magnitude. Involved rates are calculated with the statistical model where the choice of an α -optical-model potential ( α OMP) leads to such a poor precision. The first experiment on 87 Rb( α, xn ) reactions at weak r -process energies is reported here. Total inclusive cross sections were assessed at E c.m. = 8.1−13 MeV (3.7−7.6 GK) with the active target MUlti-Sampling Ionization Chamber. With an N = 50 seed nucleus, the measured values agree with statistical model estimates using the α OMP Atomki-V2. A reevaluated reaction rate was incorporated into new nucleosynthesis calculations, focusing on ν-driven ejecta conditions known to be sensitive to this specific rate. These conditions were found to fail to reproduce the lighter heavy element abundances in metal-poor stars.

79 ASTRONOMY AND ASTROPHYSICS↗

Photogrammetric and photometric investigation of a smoke plume viewed from space.

Use of detailed analyses of an Apollo 6 stereographic photograph of a smoke plume which originated in southern Arizona and crossed over into Mexico to illustrate how high-resolution photography can aid meteorologists in evaluating specific air pollution events. Photogrammetric analysis of the visible smoke plume revealed that the plume was 8.06 miles long and attained a maximum width of 4000 ft, 3.0 miles from the 570-ft chimney emitting the effluent. Stereometric analysis showed that the visible top of the plume rose nearly 2400 ft above stack top, attaining 90% of this total rise 1.75 miles downwind from the source. Photometric analysis of the plume revealed a field of plume optical density that portrayed leptokurtic and bimodal distributions rather than a true Gaussian distribution. A horizontal eddy diffusivity of about 650,000 sq cm/sec and a vertical eddy diffusivity of 230,000 sq cm/sec were determined from the plume dimensions. Neutron activation analysis of plume samples revealed the elemental composition of the smoke to be copper, arsenic, selenium, indium and antimony, with trace amounts of vanadium and scandium.

Randerson, D.↗

Mesosiderites. I - Compositions of their metallic portions and possible relationship to other metal-rich meteorite groups

The metal from 17 mesosiderites has been analyzed for Ni, Ga, Ge, and Ir by the techniques of atomic-absorption spectrometry and neutron activation. Most mesosiderite metal samples fall in a narrow compositional range: Ni, 7.0-9.0%; Ga, 13-16 ppm; Ge, 47-58 ppm; and Ir, 2.4-4.4 ppm. Most of those falling outside these ranges belong to Powell's (1971) least-metamorphosed type. Mesosiderite metal falls in the same general composition range as IIIAB irons, IIIE irons, pallasites and H-group chondrite metal. There are distinct differences in detail, however, and firm evidence for a close genetic relationship between any of these groups and the mesosiderites is lacking.

Wasson, J. T.↗

Automated microbial metabolism laboratory

The labeled release concept was advanced to accommodate a post- Viking mission designed to extend the search, to confirm the presence of, and to characterize any Martian life found, and to obtain preliminary information on control of the life detected. The advanced labeled release concept utilizes four test chambers, each of which contains either an active or heat sterilized sample of the Martian soil. A variety of C-14 labeled organic substrates can be added sequentially to each soil sample and the resulting evolved radioactive gas monitored. The concept can also test effects of various inhibitors and environmental parameters on the experimental response. The current Viking '75 labeled release hardware is readily adaptable to the advanced labeled release concept.

Source record↗

Meteoritic trace elements in lunar rock 14321, 184

Measurements are given for sixteen trace elements determined by radiochemical neutron activation analysis in six samples of four components of lunar rock 14321, 184. The samples were of basalt (1B), matrix (9A), microbreccia-2 (15), and microbreccia-3 (14A, 16A, and 19A) components. The ancient meteoritic components in the samples were determined according to the ratios of siderophile elements (Ir/Au and Ge/Au) found in the samples.

Morgan, J. W.↗

Extinct superheavy element in the Allende meteorite

Radiochemical neutron activation analysis of seven Allende samples for 26 trace elements were conducted. In addition, Cr and Fe were studied with the aid of instrumental neutron activation analysis. The investigation had the objective to identify the extinct superheavy element which was present in meteorites and decayed to Xe isotopes by spontaneous fission. The superheavy element was found to reside mainly in a rare mineral (probably a Fe, Ni, Cr, Al-sulfide), comprising only 0.04% of the meteorite. It is pointed out that of the nine volatile superheavy elements 111 to 119, only 115, 114, and 113 are expected to condense as sulfides in the temperature interval between 400 and 500 K corresponding to mineral formation conditions in the solar nebula.

Anders, E.↗

The cosmic ray record in the San Juan Capistrano meteorite

Measurements of cosmic ray track densities, rare gas concentrations, and radioisotope activities on the same sample of the San Juan Capistrano (SJC) meteorite (March 15, 1973) were combined in order to obtain a consistent picture of the irradiation history of the meteorite. The latter was recovered in two fragments weighing 50.5 and 5.5 g, respectively, which were then sampled according to the objectives set forward. The preatmospheric size of SJC and the depth occupied by the sample in the preatmospheric body were determined within narrow limits. In addition, the study compared estimates of the cosmic ray exposure age as determined by various techniques and evaluated the amount of ablation undergone when SJC penetrated the earth's atmosphere.

Finkel, R. C.↗

Rapid X-ray variability in the Seyfert galaxy NGC 6814

The HEAO-1 A-2 high time resolution X-ray observations of the X-ray emitting Seyfert I Galaxy NGC 6814 are reported. In sharp distinction with a sample of over 30 active galactic nuclei this object showed strong X-ray variability on timescales less than 3 hours. The mean flux on a timescale of 90 minutes varied by a factor of approximately 2.5 corresponding to Delta L sub x being approximately 1 x 10 to the 43rd power ergs/sec. An autocorrelation analysis shows a characteristic time for variability of 100 (+60 or -25) seconds. There is no indication of spectral variability with an upper limit on a change in the power law spectral index of the absolute value of Delta gamma .37, for a factor two change in intensity. The constraints of such rapid variability on a wide variety of X-ray source mechanisms are considered.

Tennant, A. F.↗

Rapid X-ray variability in the Seyfert galaxy NGC 6814

In contrast with the Tennant et al (1981) sample of over 30 active galactic nuclei, HEAO 1 A-2 high time resolution X-ray observations of the X-ray emitting Seyfert 1 galaxy NGC 6814 show strong X-ray variability on time scales of less than 3 hr. On a time scale of 90 min, the mean flux varied by a factor of about 2.5, and a characteristic time for variability of 100 + 60 or - 25 sec is obtained by autocorrelation analysis. There is no indication of spectral variability with an upper limit on a change in the power law spectral index of less than about 0.37, for a factor 2 change in intensity. The constraints of such rapid variability on a range of X-ray source mechanisms is discussed.

Tennant, A. F.↗

A system for measuring thermal activation energy levels in silicon by thermally stimulated capacitance

One method being used to determine energy level(s) and electrical activity of impurities in silicon is described. The method is called capacitance transient spectroscopy (CTS). It can be classified into three basic categories: the thermally stimulated capacitance method, the voltage-stimulated capacitance method, and the light-stimulated capacitance method; the first two categories are discussed. From the total change in capacitance and the time constant of the capacitance response, emission rates, energy levels, and trap concentrations can be determined. A major advantage of using CTS is its ability to detect the presence of electrically active impurities that are invisible to other techniques, such as Zeeman effect atomic absorption, and the ability to detect more than one electrically active impurity in a sample. Examples of detection of majority and minority carrier traps from gold donor and acceptor centers in silicon using the capacitance transient spectrometer are given to illustrate the method and its sensitivity.

Cockrum, R. H.↗

Greenstone belts: Their boundaries, surrounding rock terrains and interrelationships

Greenstone belts are an important part of the fragmented record of crustal evolution, representing samples of the magmatic activity that formed much of the Earth's crust. Most belts developed rapidly, in less than 100 Ma, leaving large gaps in the geological record. Surrounding terrains provide information on the context of greenstone belts. The effects of tectonic setting, structural geometry and evolution, associated plutonic activity and sedimentation are discussed.

Percival, J. A.↗

Young stars of low mass in the Gum nebula

Observations are presented for four recently formed stars in the vicinity of the Gum nebula which are heavily obscured by surrounding dust and are associated with small reflection nebulae. HH46 is the only currently active star of the sample, and it is found to have a spectral type in the range of late G-early K, with superimposed emission lines of H-alpha, Ca II, Fe I, Fe II, and weak He I at near zero velocities. It is suggested that the observed scenario of low-mass stars in an older massive star environment may be analogous to the circumstances surrounding the birth of the sun.

Graham, J. A.↗

A survey of galaxies in CO

A large survey of galaxies in the CO (J=1-0) line is presented. Among different types of active galaxies, within the sample, the detection rate is found to be: Starbursts (15 percent), Liners (60 percent), Seyferts (30 percent). A look at the subsample that is located within 40 Mpc (Ho = 75 km s(-1) Mpc(-1) regarding local density of galaxies reveals no substantial difference between detections and non-detections.

Elfhag, Torsten↗

Scoping estimates of the LDEF satellite induced radioactivity

The Long Duration Exposure Facility (LDEF) satellite was recovered after almost six years in space. It was well-instrumented with ionizing radiation dosimeters, including thermoluminescent dosimeters, plastic nuclear track detectors, and a variety of metal foil samples for measuring nuclear activation products. The extensive LDEF radiation measurements provide the type of radiation environments and effects data needed to evaluate and help resolve uncertainties in present radiation models and calculational methods. A calculational program was established to aid in LDEF data interpretation and to utilize LDEF data for assessing the accuracy of current models. A summary of the calculational approach is presented. The purpose of the reported calculations is to obtain a general indication of: (1) the importance of different space radiation sources (trapped, galactic, and albedo protons, and albedo neutrons); (2) the importance of secondary particles; and (3) the spatial dependence of the radiation environments and effects expected within the spacecraft. The calculational method uses the High Energy Transport Code (HETC) to estimate the importance of different sources and secondary particles in terms of fluence, absorbed dose in tissue and silicon, and induced radioactivity as a function of depth in aluminum.

Armstrong, Tony W.↗