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
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
Due to the increased morbidity and mortality by fungal infections and the emergence of severe antifungal resistance, there is an urgent need for new antifungal agents. Here, we screened for antifungal
