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Generative models are becoming a tool of choice for exploring the molecular space. These models learn on a large training dataset and produce novel molecular structures with similar properties. Generated structures can be utilized for virtual screening or training semi-supervized predictive models in the downstream tasks. While there are plenty of generative models, it is unclear how to compare and rank them. In this work, we introduce a benchmarking platform called Molecular Sets (MOSES) to standardize training and comparison of molecular generative models. MOSES provides training and testing datasets, and a set of metrics to evaluate the quality and diversity of generated structures. We have implemented and compared several molecular generation models and suggest to use our results as reference points for further advancements in generative chemistry research. The platform and source code are available at https://github.com/molecularsets/moses .

Generative models are becoming a tool of choice for exploring the molecular space. These models learn on a large training dataset and produce novel molecular structures with similar properties. Generated structures can be utilized for virtual screening or training semi-supervised predictive models in the downstream tasks. While there are plenty of generative models, it is unclear how to compare and rank them. In this work, we introduce a benchmarking platform called Molecular Sets (MOSES) to standardize training and comparison of molecular generative models. MOSES provides a training and testing datasets, and a set of metrics to evaluate the quality and diversity of generated structures. We have implemented and compared several molecular generation models and suggest to use our results as reference points for further advancements in generative chemistry research. The platform and source code are available at https://github.com/molecularsets/moses.

Deterministic thyroid radiation doses due to iodine-131 ((131)I) intake were reconstructed in a previous article for 11,732 participants of the Belarusian-American cohort study of thyroid cancer and other thyroid diseases in individuals exposed during childhood or adolescence to fallout from the Chernobyl accident. The current article describes an assessment of uncertainties in reconstructed thyroid doses that accounts for the shared and unshared errors. Using a Monte Carlo simulation procedure, 1,000 sets of cohort thyroid doses due to (131)I intake were calculated. The arithmetic mean of the stochastic thyroid doses for the entire cohort was 0.68 Gy. For two-thirds of the cohort the arithmetic mean of individual stochastic thyroid doses was less than 0.5 Gy. The geometric standard deviation of stochastic doses varied among cohort members from 1.33 to 5.12 with an arithmetic mean of 1.76 and a geometric mean of 1.73. The uncertainties in thyroid dose were driven by the unshared errors associated with the estimates of values of thyroid mass and of the (131)I activity in the thyroid of the subject; the contribution of shared errors to the overall uncertainty was small. These multiple sets of cohort thyroid doses will be used to evaluate the radiation risks of thyroid cancer and noncancer thyroid diseases, taking into account the structure of the errors in the dose estimates.

Deterministic thyroid radiation doses due to iodine-131 (131I) intake were reconstructed in a previous article for 11,732 participants of the Belarusian–American cohort study of thyroid cancer and other thyroid diseases in individuals exposed during childhood or adolescence to fallout from the Chernobyl accident. The current article describes an assessment of uncertainties in reconstructed thyroid doses that accounts for the shared and unshared errors. Using a Monte Carlo simulation procedure, 1,000 sets of cohort thyroid doses due to 131I intake were calculated. The arithmetic mean of the stochastic thyroid doses for the entire cohort was 0.68 Gy. For two-thirds of the cohort the arithmetic mean of individual stochastic thyroid doses was less than 0.5 Gy. The geometric standard deviation of stochastic doses varied among cohort members from 1.33 to 5.12 with an arithmetic mean of 1.76 and a geometric mean of 1.73. The uncertainties in thyroid dose were driven by the unshared errors associated with the estimates of values of thyroid mass and of the 131I activity in the thyroid of the subject; the contribution of shared errors to the overall uncertainty was small. These multiple sets of cohort thyroid doses will be used to evaluate the radiation risks of thyroid cancer and noncancer thyroid diseases, taking into account the structure of the errors in the dose estimates.

The P ANDA Experiment will be one of the key experiments at the Facility for Antiproton and Ion Research (FAIR) which is under construction now in the territory of the GSI Helmholtz Centre for Heavy Ion Research in Darmstadt, Germany. P ANDA is aimed to study hadron spectroscopy and various topics of the weak and strong forces. Muon System is chosen as the most suitable technology for detecting the muons. The Prototype of the P ANDA Muon System is installed on the test beam line T9 at the Proton Synchrotron (PS) at CERN. Status of the P ANDA Muon System prototype is presented with few preliminary results.

Chumak, V. V., Romanenko, A. Y., Voillequé, P. G., Bakhanova, E. V., Gudzenko, N., Hatch, M., Zablotska, L. B., Golovanov, I. A., Luckyanov, N. K., Sholom, S. V., Kryuchkov, V. P. and Bouville, A. The Ukrainian-American Study of Leukemia and Related Disorders among Chornobyl Cleanup Workers from Ukraine: II. Estimation of Bone Marrow Doses. Radiat. Res. 170, 698–710 (2008). After the accident that took place on 26 April 1986 at the Chornobyl nuclear power plant, hundreds of thousands of cleanup workers were involved in emergency measures and decontamination activities. In the framework of an epidemiological study of leukemia and other related blood diseases among Ukrainian cleanup workers, individual bone marrow doses have been estimated for 572 cases and controls. Because dose records were available for only about half of the study subjects, a time-and-motion method of dose reconstruction that would be applicable to all study subjects, whether dead or alive, was developed. The doses were calculated in a stochastic mode, thus providing estimates of uncertainties. The arithmetic mean individual bone marrow doses were found to range from 0.00004 to 3,300 mGy, with an average value of 87 mGy over the 572 study subjects. The uncertainties, characterized by the geometric standard deviation of the probability distribution of the individual dose, varied from subject to subject and had a median value of about 2. These results should be treated as preliminary; it is likely that the dose calculations and particularly the uncertainty estimates will be improved in the follow-up of this effort.

Deterministic thyroid radiation doses due to iodine-131 (131I) intake were reconstructed in a previous article for 11,732 participants of the Belarusian-American cohort study of thyroid cancer and other thyroid diseases in individuals exposed during childhood or adolescence to fallout from the Chernobyl accident. The current article describes an assessment of uncertainties in reconstructed thyroid doses that accounts for the shared and unshared errors. Using a Monte Carlo simulation procedure, 1,000 sets of cohort thyroid doses due to super( 131)I intake were calculated. The arithmetic mean of the stochastic thyroid doses for the entire cohort was 0.68 Gy. For two-thirds of the cohort the arithmetic mean of individual stochastic thyroid doses was less than 0.5 Gy. The geometric standard deviation of stochastic doses varied among cohort members from 1.33 to 5.12 with an arithmetic mean of 1.76 and a geometric mean of 1.73. The uncertainties in thyroid dose were driven by the unshared errors associated with the estimates of values of thyroid mass and of the super( 131)I activity in the thyroid of the subject; the contribution of shared errors to the overall uncertainty was small. These multiple sets of cohort thyroid doses will be used to evaluate the radiation risks of thyroid cancer and noncancer thyroid diseases, taking into account the structure of the errors in the dose estimates.

Deterministic thyroid radiation doses due to iodine-131 (131I) intake were reconstructed in a previous article for 11,732 participants of the Belarusian–American cohort study of thyroid cancer and other thyroid diseases in individuals exposed during childhood or adolescence to fallout from the Chernobyl accident. The current article describes an assessment of uncertainties in reconstructed thyroid doses that accounts for the shared and unshared errors. Using a Monte Carlo simulation procedure, 1,000 sets of cohort thyroid doses due to 131I intake were calculated. The arithmetic mean of the stochastic thyroid doses for the entire cohort was 0.68 Gy. For two-thirds of the cohort the arithmetic mean of individual stochastic thyroid doses was less than 0.5 Gy. The geometric standard deviation of stochastic doses varied among cohort members from 1.33 to 5.12 with an arithmetic mean of 1.76 and a geometric mean of 1.73. The uncertainties in thyroid dose were driven by the unshared errors associated with the estimates of values of thyroid mass and of the 131I activity in the thyroid of the subject; the contribution of shared errors to the overall uncertainty was small. These multiple sets of cohort thyroid doses will be used to evaluate the radiation risks of thyroid cancer and non-cancer thyroid diseases, taking into account the structure of the errors in the dose estimates.

Deterministic thyroid radiation doses due to iodine-131 (131I) intake were reconstructed in a previous article for 11,732 participants of the Belarusian-American cohort study of thyroid cancer and other thyroid diseases in individuals exposed during childhood or adolescence to fallout from the Chernobyl accident. The current article describes an assessment of uncertainties in reconstructed thyroid doses that accounts for the shared and unshared errors. Using a Monte Carlo simulation procedure, 1,000 sets of cohort thyroid doses due to ^sup 131^I intake were calculated. The arithmetic mean of the stochastic thyroid doses for the entire cohort was 0.68 Gy. For two-thirds of the cohort the arithmetic mean of individual stochastic thyroid doses was less than 0.5 Gy. The geometric standard deviation of stochastic doses varied among cohort members from 1.33 to 5.12 with an arithmetic mean of 1.76 and a geometric mean of 1.73. The uncertainties in thyroid dose were driven by the unshared errors associated with the estimates of values of thyroid mass and of the ^sup 131^I activity in the thyroid of the subject; the contribution of shared errors to the overall uncertainty was small. These multiple sets of cohort thyroid doses will be used to evaluate the radiation risks of thyroid cancer and noncancer thyroid diseases, taking into account the structure of the errors in the dose estimates.