Uncertainty Quantification Using Neural Networks for Molecular Property Prediction

Uncertainty quantification (UQ) is an important component of molecular property prediction, particularly for drug discovery applications where model predictions direct experimental design and where unanticipated imprecision wastes valuable time and resources. The need for UQ is especially acute for neural models, which are becoming increasingly standard yet are challenging to interpret. While several approaches to UQ have been proposed in the literature, there is no clear consensus on the comparative performance of these models. In this paper, we study this question in the context of regression tasks. We systematically evaluate several methods on five benchmark datasets using multiple complementary performance metrics. Our experiments show that none of the methods we tested is unequivocally superior to all others, and none produces a particularly reliable ranking of errors across multiple datasets. While we believe these results show that existing UQ methods are not sufficient for all common use-cases and demonstrate the benefits of further research, we conclude with a practical recommendation as to which existing techniques seem to perform well relative to others

Crowd Counting with Decomposed Uncertainty

Research in neural networks in the field of computer vision has achieved remarkable accuracy for point estimation. However, the uncertainty in the estimation is rarely addressed. Uncertainty quantification accompanied by point estimation can lead to a more informed decision, and even improve the prediction quality. In this work, we focus on uncertainty estimation in the domain of crowd counting. With increasing occurrences of heavily crowded events such as political rallies, protests, concerts, etc., automated crowd analysis is becoming an increasingly crucial task. The stakes can be very high in many of these real-world applications. We propose a scalable neural network framework with quantification of decomposed uncertainty using a bootstrap ensemble. We demonstrate that the proposed uncertainty quantification method provides additional insight to the crowd counting problem and is simple to implement. We also show that our proposed method exhibits the state of the art performances in many benchmark crowd counting datasets.Comment: Accepted in AAAI 2020 (Main Technical Track