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上科大白芳AS: 构象系综增强的通用分子表征推动基于配体的药物发现
创新点: 上海科技大学白芳团队通过分子间对比学习策略,将分子构象空间的系综信息引入分子表征模型,使得虚拟筛选、靶标鉴定、分子属性预测等下游任务性能得到显著提升,推动了通用分子表征方法的发展。
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