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

Uncertainty-Aware Attention for Reliable Interpretation and Prediction

Department of Computer Science and EngineeringAttention mechanism is effective in both focusing the deep learning models on relevant features and interpreting them. However, attentions may be unreliable since the networks that generate them are often trained in a weakly-supervised manner. To overcome this limitation, we introduce the notion of input-dependent uncertainty to the attention mechanism, such that it generates attention for each feature with varying degrees of noise based on the given input, to learn larger variance on instances it is uncertain about. We learn this Uncertainty-aware Attention (UA) mechanism using variational inference, and validate it on various risk prediction tasks from electronic health records on which our model significantly outperforms existing attention models. The analysis of the learned attentions shows that our model generates attentions that comply with clinicians' interpretation, and provide richer interpretation via learned variance. Further evaluation of both the accuracy of the uncertainty calibration and the prediction performance with "I don't know'' decision show that UA yields networks with high reliability as well.ope

Illumination coding meets uncertainty learning: toward reliable AI-augmented phase imaging

We propose a physics-assisted deep learning (DL) framework for large space-bandwidth product (SBP) phase imaging. We design an asymmetric coded illumination scheme to encode high-resolution phase information across a wide field-of-view. We then develop a matching DL algorithm to provide large-SBP phase estimation. We show that this illumination coding scheme is highly scalable in achieving flexible resolution, and robust to experimental variations. We demonstrate this technique on both static and dynamic biological samples, and show that it can reliably achieve 5X resolution enhancement across 4X FOVs using only five multiplexed measurements -- more than 10X data reduction over the state-of-the-art. Typical DL algorithms tend to provide over-confident predictions, whose errors are only discovered in hindsight. We develop an uncertainty learning framework to overcome this limitation and provide predictive assessment to the reliability of the DL prediction. We show that the predicted uncertainty maps can be used as a surrogate to the true error. We validate the robustness of our technique by analyzing the model uncertainty. We quantify the effect of noise, model errors, incomplete training data, and "out-of-distribution" testing data by assessing the data uncertainty. We further demonstrate that the predicted credibility maps allow identifying spatially and temporally rare biological events. Our technique enables scalable AI-augmented large-SBP phase imaging with dependable predictions.Published versio