Deep contrastive learning of molecular conformation for efficient property prediction.

Data-driven deep learning algorithms provide accurate prediction of high-level quantum-chemical molecular properties. However, their inputs must be constrained to the same quantum-chemical level of geometric relaxation as the training dataset, limiting their flexibility. Adopting alternative cost-effective conformation generative methods introduces domain-shift problems, deteriorating prediction accuracy. Here we propose a deep contrastive learning-based domain-adaptation method called Local Atomic environment Contrastive Learning (LACL). LACL learns to alleviate the disparities in distribution between the two geometric conformations by comparing different conformation-generation methods. We found that LACL forms a domain-agnostic latent space that encapsulates the semantics of an atom's local atomic environment. LACL achieves quantum-chemical accuracy while circumventing the geometric relaxation bottleneck and could enable future application scenarios such as inverse molecular engineering and large-scale screening. Our approach is also generalizable from small organic molecules to long chains of biological and pharmacological molecules.

Changes in Lesional and Non-lesional Skin Microbiome During Treatment of Atopic Dermatitis.

The aim of this study was to evaluate changes in the skin surface microbiome in patients with atopic dermatitis during treatment. The effect of narrowband ultraviolet B phototherapy was also studied to determine the influence of exposure to ultraviolet. A total of 18 patients with atopic dermatitis were included in the study. Patients were divided into 2 groups based on treatment: 1 group treated with narrowband ultraviolet B phototherapy and topical corticosteroid, and the other group treated with topical corticosteroid only. Skin swabs and high-throughput sequencing of 16S ribosomal RNA bacterial genes were performed at 3 time-points. The microbial diversity of lesional skin increased greatly after treatment. The proportion of Staphylococcus aureus showed a significant positive correlation with eczema severity. In conclusion, a drastic increase in microbial diversity and decrease in S. aureus proportion were observed with eczema treatment. Narrowband ultraviolet B treatment did not exert additive effects on eczema improvement; however, it appeared to reduce the recurrence of eczema.