A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals

Computing the solubility of crystals in a solvent using atomistic simulations is notoriously challenging due to the complexities and convergence issues associated with free-energy methods, as well as the slow equilibration in direct-coexistence simulations. This paper introduces a molecular-dynamics workflow that simplifies and robustly computes the solubility of molecular or ionic crystals. This method is considerably more straightforward than the state-of-the-art, as we have streamlined and optimised each step of the process. Specifically, we calculate the chemical potential of the crystal using the gas-phase molecule as a reference state, and employ the S0 method to determine the concentration dependence of the chemical potential of the solute. We use this workflow to predict the solubilities of sodium chloride in water, urea polymorphs in water, and paracetamol polymorphs in both water and ethanol. Our findings indicate that the predicted solubility is sensitive to the chosen potential energy surface. Furthermore, we note that the harmonic approximation often fails for both molecular crystals and gas molecules at or above room temperature, and that the assumption of an ideal solution becomes less valid for highly soluble substances

Supervised Collective Classification for Crowdsourcing

Crowdsourcing utilizes the wisdom of crowds for collective classification via information (e.g., labels of an item) provided by labelers. Current crowdsourcing algorithms are mainly unsupervised methods that are unaware of the quality of crowdsourced data. In this paper, we propose a supervised collective classification algorithm that aims to identify reliable labelers from the training data (e.g., items with known labels). The reliability (i.e., weighting factor) of each labeler is determined via a saddle point algorithm. The results on several crowdsourced data show that supervised methods can achieve better classification accuracy than unsupervised methods, and our proposed method outperforms other algorithms.Comment: to appear in IEEE Global Communications Conference (GLOBECOM) Workshop on Networking and Collaboration Issues for the Internet of Everythin