Computer Vision for Recognition of Materials and Vessels in Chemistry Lab Settings and the Vector-LabPics Data Set.

This work presents a machine learning approach for the computer vision-based recognition of materials inside vessels in the chemistry lab and other settings. In addition, we release a data set associated with the training of the model for further model development. The task to learn is finding the region, boundaries, and category for each material phase and vessel in an image.

Reversible multistep synthesis with equilibrium properties based on a selection-oriented process with a repetitive sequence of steps.

Reversible processes and reactions exhibit equilibrium and error correction properties that allow them to surpass the limits of irreversible systems. However, such processes are currently limited to completely reversible one-pot transformations. In this work, we analyze and demonstrate a new system of reversible multistep syntheses that enable the introduction of reversibility and equilibrium properties, previously reserved for single-step processes, into step-by-step synthesis transformations.

A model for codependent reversible/irreversible growth processes.

A model for codependent growth that combines reversible and irreversible bond formation is developed. The system is composed of two processes: A reversible process which is fast but does not lead to a stable growth by itself, while the irreversible process is stable but is too slow to occur by itself. Therefore, neither the reversible nor the irreversible growth processes will occur separately, but their combination is shown to yield a new type of stable, codependent growth.

Statistical survey of hydrogen-bond motifs in crystallographic special symmetry positions, and the influence of chirality of molecules in the crystal on the formation of hydrogen-bond ring motifs.

A statistical survey was carried out to examine the connection between hydrogen-bond ring motifs (synthons) and crystallographic special symmetry positions. In the first part, the probability of common hydrogen-bond ring motifs to occupy specific crystallographic symmetry positions of inversion centers, rotation axes and mirror planes was examined. In the second part the probability of the occurrence of hydrogen-bond ring motifs was compared between crystals of chiral molecules (which cannot form inversion or mirror symmetry) to crystals of achiral molecules and racemic crystals.