Predicting Molecular Geometry
Classification of Systems-II
Classification of Systems-I
Predicting Reaction Outcomes
Propagation of Uncertainty from Systematic Error
Propagation of Uncertainty from Random Error
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Zhehuan Fan1,2, Jie Yu1,2, Xiang Zhang3
1Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China.
这项研究通过将Softmax替换为正常化流量来增强药物开发中的分子性质预测. 这提高了不确定性估计,减少了对分布外样本的昂贵过度自信错误预测.
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