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cs.LG2026
Language-Informed Flow Matching for Trend-Guided Structure-Based 3D Molecular Generation
Tianyu Gao, Zhikai Su, Jiashu Li +5
Structure-based drug design (SBDD) requires ligands that satisfy both 3D target affinity and 1D chemical validity. Existing controllable generation methods often rely on task-speci…
cs.LG2024
Derivative-free tree optimization for complex systems
Ye Wei, Bo Peng, Ruiwen Xie +5
A tremendous range of design tasks in materials, physics, and biology can be formulated as finding the optimum of an objective function depending on many parameters without knowing…