This study proposes an AI-driven workflow for the intelligent design of energetic molecules in solid propellants. By integrating molecular property prediction, SHAP-based feature attribution, and late
Machine learning the electronic structure of open shell transition metal complexes presents unique challenges, including robust and automated data set generation. Here, we introduce tools that simplif
Crystal structure of Q108K:K40L:T51V:T53C:R58W:T29L:Y19W:Q4A mutant of cellular retinol binding protein II complex with all-trans-retinal in the dark Descriptor: GLYCEROL, RETINAL, Retinol-binding pro
Although various reactions involved in photoexcited states of polypyridyl ruthenium(II) complexes have been extensively studied, photoisomerization of the complexes is very rare. We report the first i
Oxadiazoles are five-membered heteroaromatic rings containing two carbons, two nitrogens, and one oxygen atom, and they exist in different regioisomeric forms. Oxadiazoles are frequently occurring mot
