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This paper presents a comparative analysis of six prominent registration techniques for solving CAD model alignment problems. Unlike the typical approach of assessing registration algorithms with synthetic datasets, our study utilizes point clouds generated from the Cranfield benchmark. Point clouds are sampled from existing CAD models and 3D scans of physical objects, introducing real-world complexities such as noise and outliers. The acquired point cloud scans, including ground-truth transformations, are made publicly available. This dataset includes several cleaned-up scans of nine 3D-printed objects. Our main contribution lies in assessing the performance of three classical (GO-ICP, RANSAC, FGR) and three learning-based (PointNetLK, RPMNet, ROPNet) methods on real-world scans, using a wide range of metrics. These include recall, accuracy and computation time. Our comparison shows a high accuracy for GO-ICP, as well as PointNetLK, RANSAC and RPMNet combined with ICP refinement. However, apart from GO-ICP, all methods show a significant number of failure cases when applied to scans containing more noise or requiring larger transformations. FGR and RANSAC are among the quickest methods, while GO-ICP takes several seconds to solve. Finally, while learning-based methods demonstrate good performance and low computation times, they have difficulties in training and generalizing. Our results can aid novice researchers in the field in selecting a suitable registration method for their application, based on quantitative metrics. Furthermore, our code can be used by others to evaluate novel methods.

In this work we present the development of a novel, quantitative solubility descriptor based on the non-covalent interaction index. It is presented as a more insightful alternative to Hansen's solubility parameters and the COSMO model to assess and predict polymer solubility in different solvents. To this end, we studied the solvation behaviour as a function of the chain length of a single chain of arguably the most simple polymer, polyethylene, in anisole (solvent) and methanol (poor solvent) via molecular dynamics simulations. It was found that in anisole the solute maximized its interface with the solvent, whereas in methanol the macromolecule formed rod-like structures by folding on itself once the chain length surpassed a certain barrier. We assessed this behaviour - which can be related to solubility - quantitatively and qualitatively via well-known descriptors, namely the solvation free energy, and the solvent accessible surface area. In addition, we propose the non-covalent interaction (NCI) index as a versatile descriptor, providing information on the strength, as well as the nature, of the solute-solvent interactions, the solute's intramolecular interactions and on the solute's conformation, both qualitatively and quantitatively. Finally, as a quantitative measure for solubility, defined in this context as the solute's tendency to maximize its interactions with the solvent, we propose two new NCI-based descriptors: the relative integrated NCI density and the integrated NCI difference. The former represents the quantitative difference in solute-solvent interactions between a fully extended coil and the actual conformation during simulation and the latter the quantitative difference between the intermolecular (solute-solvent) and the intramolecular (in the solute) non-covalent interactions. The easy interpretation and calculation of these novel quantities open up the possibility of fast, reliable and insightful high-throughput screening of different (anti)solvent and solute combinations.

The chalcogen bond has been acknowledged as an influential noncovalent interaction (NCI) between an electron-deficient chalcogen (donor) and a Lewis base (acceptor). This work explores the main features of chalcogen bonding through a large-scale computational study on a series of donors and acceptors spanning a wide range in strength and character of this type of bond: (benzo)chalcogenadiazoles (with Ch = Te/Se/S) versus halides and neutral Lewis bases with O, N, and C as donor atoms. We start from Pearson's hard and soft acids and bases (HSAB) principle, where the hard nature of the chalcogen bond is quantified through the molecular electrostatic potential and the soft nature through the Fukui function. The σ-holes are more pronounced when going down in the periodic table and their directionality matches the structural orientation of donors and acceptors in the complexes. The Fukui functions point toward an n→σ*-type interaction. The initial conjectures are further scrutinized using quantum mechanical methods, mostly relating to the systems' electron density. A Ziegler-Rauk energy decomposition analysis shows that electrostatics plays a distinctly larger role for the soft halides than for the hard, uncharged acceptors, associated with the softness matching within the HSAB principle. The natural orbital for chemical valence analysis confirms the n→σ* electron donation mechanism. Finally, the electron density and local density energy at the bond critical point in the quantum theory of atoms in molecules study and the position of the spikes in the reduced density gradient versus density plot in the NCI theory situate the chalcogen bond in the same range as strong hydrogen bonds. © 2017 Wiley Periodicals, Inc., (© 2017 Wiley Periodicals, Inc.)

We report the case of a 62-year-old woman who presented in myasthenic crisis 22 years after radiation- and chemotherapy of an invasive thymoma which occurred during pregnancy. There was no evidence of recurrence of the thymoma at its original site, but an isolated hepatic metastasis was discovered. Biopsy of the mass revealed a spindle cell thymoma, whereas the original histology was that of a mixed round and spindle cell thymoma with moderate lymphocytic infiltration. The patient expired in spite of treatment with steroids, pyridostigmine bromide and plasma exchange on the one hand and cyclophosphamide with adriamycin on the other. To our knowledge, 22 years is the longest reported interval for the appearance of metastatic thymoma and myasthenia gravis after the diagnosis and apparent cure of a primary thymoma. This is also the only reported case of thymoma occurring during pregnancy but not associated with a rapidly fatal outcome.