RESUMEN
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.
Asunto(s)
Algoritmos , Ingeniería , Conformación Molecular , Relajación , SemánticaRESUMEN
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.