Latest

• QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization
• Understanding the evolution of a de novo molecule generator via characteristic functional group monitoring
• De novo creation of a naked eye–detectable fluorescent molecule based on quantum chemical computation and machine learning
• Integrating Incompatible Assay Data Sets with Deep Preference Learning
• Efficient Search for Energetically Favorable Molecular Conformations against Metastable States via Gray-Box Optimization
• Discovery of polymer electret material via de novo molecule generation and functional group enrichment analysis
• Black-Box Optimization for Automated Discovery
• NMR-TS: de novo molecule identification from NMR spectra
• Pushing property limits in materials discovery via boundless objective-free exploration
• Optimization of Heterogeneous Ternary Li3PO4-Li3BO3-Li2SO4 Mixture for Li-ion Conductivity by Machine Learning