Ensemble-Conditioned Guidance Reframes Molecular Design Around Conformational Ensembles
_onionesque · x · 2026-09-23
论文将分子设计重新定义为对构象系综的形态与性质的同时优化，提出 ensemble-conditioned guidance，用单一训练好的 3D 分子生成模型在推理时自适应组合多个条件（形状、药效团、蛋白口袋），并引入 adaptive symmetry learning 支持不同参考系条件的组合与可变长度生成。团队发布了多模式条件与系综性质优化的新 benchmark，并在双靶点结合剂设计与活性态选择性激动剂设计两个真实药物发现任务上验证，额外状态条件均提升了结果。论文与代码均已开源。
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