Latest

• Generalizing molecular design via flexible search space control
• MolAtlas: a visualization framework for molecular property distributions to guide functional molecule development
• Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules
• Molecule Graph Networks with Many-Body Equivariant Interactions
• Determination of Stable Proton Configurations by Black-Box Optimization Using an Ising Machine
• Qcforever2: Advanced Automation of Quantum Chemistry Computations
• Theoretical Insight into the Origin of Dielectric and Magnetoelectric FeCo Alloy–Metal Fluoride Insulators
• Revealing factors influencing polymer degradation with rank-based machine learning
• Koopmans’ Theorem-Compliant Long-Range Corrected (KTLC) Density Functional Mediated by Black-Box Optimization and Data-Driven Prediction for Organic Molecules
• Ranking Pareto optimal solutions based on projection free energy