Latest

• 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
• Interpretable Fragment-Based Molecule Design with Self-Learning Entropic Population Annealing
• NIMS-OS: an automation software to implement a closed loop between artificial intelligence and robotic experiments in materials science
• Chemical design with GPU-based Ising machines
• Quantum Annealing Designs Nonhemolytic Antimicrobial Peptides in a Discrete Latent Space
• Understanding Chemical Processes with Entropic Sampling
• Automatic Rietveld refinement by robotic process automation with RIETAN-FP
• QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization