ChemTS: An Efficient Python Library for de novo Molecular Generation

Automatic design of organic materials requires black-box optimization in a vast chemical space. In conventional molecular design algorithms, a molecule is built as a combination of predetermined fragments. Recently, deep neural network models such as variational auto encoders (VAEs) and recurrent neural networks (RNNs) are shown to be effective in de novo design of molecules without any predetermined fragments. This paper presents a novel python library ChemTS that explores the chemical space by combining Monte Carlo tree search (MCTS) and an RNN. In a benchmarking problem of optimizing the octanol-water partition coefficient and synthesizability, our algorithm showed superior efficiency in finding high-scoring molecules. ChemTS is available at https://github.com/tsudalab/ChemTS

Validation of 7 Years in-Flight HY-2A Calibration Microwave Radiometer Products Using Numerical Weather Model and Radiosondes

Haiyang-2A (HY-2A) has been working in-flight for over seven years, and the accuracy of HY-2A calibration microwave radiometer (CMR) data is extremely important for the wet troposphere delay correction (WTC) in sea surface height (SSH) determination. We present a comprehensive evaluation of the HY-2A CMR observation using the numerical weather model (NWM) for all the data available period from October 2011 to February 2018, including the WTC and the precipitable water vapor (PWV). The ERA(ECMWF Re-Analysis)-Interim products from European Centre for Medium-Range Weather Forecasts (ECMWF) are used for the validation of HY-2A WTC and PWV products. In general, a global agreement of root-mean-square (RMS) of 2.3 cm in WTC and 3.6 mm in PWV are demonstrated between HY-2A observation and ERA-Interim products. Systematic biases are revealed where before 2014 there was a positive WTC/PWV bias and after that, a negative one. Spatially, HY-2A CMR products show a larger bias in polar regions compared with mid-latitude regions and tropical regions and agree better in the Antarctic than in the Arctic with NWM. Moreover, HY-2A CMR products have larger biases in the coastal area, which are all caused by the brightness temperature (TB) contamination from land or sea ice. Temporally, the WTC/PWV biases increase from October 2011 to March 2014 with a systematic bias over 1 cm in WTC and 2 mm in PWV, and the maximum RMS values of 4.62 cm in WTC and 7.61 mm in PWV occur in August 2013, which is because of the unsuitable retrieval coefficients and systematic TB measurements biases from 37 GHz band. After April 2014, the TB bias is corrected, HY-2A CMR products agree very well with NWM from April 2014 to May 2017 with the average RMS of 1.68 cm in WTC and 2.65 mm in PWV. However, since June 2017, TB measurements from the 18.7 GHz band become unstable, which led to the huge differences between HY-2A CMR products and the NWM with an average RMS of 2.62 cm in WTC and 4.33 mm in PWV. HY-2A CMR shows high accuracy when three bands work normally and further calibration for HY-2A CMR is in urgent need. Furtherly, 137 global coastal radiosonde stations were used to validate HY-2A CMR. The validation based on radiosonde data shows the same variation trend in time of HY-2A CMR compared to the results from ECMWF, which verifies the results from ECMWF

A smoothed particle hydrodynamics method for evaporating multiphase flows

Smoothed particle hydrodynamics (SPH) method has been increasingly used for simulating fluid flows, however its ability to simulate evaporating flow requires significant improvements. This paper proposes an SPH method for evaporating multiphase flows. The present SPH method can simulate the heat and mass transfers across the liquid-gas interfaces. The conservation equations of mass, momentum and energy were reformulated based on SPH, then were used to govern the fluid flow and heat transfer in both the liquid and gas phases. The continuity equation of the vapor species was employed to simulate the vapor mass fraction in the gas phase. The vapor mass fraction at the interface was predicted by the Clausius-Clapeyron correlation. A new evaporation rate was derived to predict the mass transfer from the liquid phase to the gas phase at the interface. Because of the mass transfer across the liquid-gas interface, the mass of an SPH particle was allowed to change. New particle splitting and merging techniques were developed to avoid large mass difference between SPH particles of the same phase. The proposed method was tested by simulating three problems, including the Stefan problem, evaporation of a static drop, and evaporation of a drop impacting on a hot surface. For the Stefan problem, the SPH results of the evaporation rate at the interface agreed well with the analytical solution. For drop evaporation, the SPH result was compared with the result predicted by a level-set method from literature. In the case of drop impact on a hot surface, the evolution of the shape of the drop, temperature, and vapor mass fraction were predicted.Comment: 26 pages, 15 figure