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Latest
Theoretical Insight into the Origin of Dielectric and Magnetoelectric FeCo Alloy–Metal Fluoride Insulators
Extensive antibody search with whole spectrum black-box optimization
Accelerated Chemical Science with AI
Towards understanding structure–property relations in materials with interpretable deep learning
Efficient model selection for predictive pattern mining model by safe pattern pruning
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
Differentiable optimization layers enhance GNN‑based mitosis detection
Interpretable Fragment-Based Molecule Design with Self-Learning Entropic Population Annealing
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