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

Integrating automated support for a software management cycle into the TAME system

Software managers are interested in the quantitative management of software quality, cost and progress. An integrated software management methodology, which can be applied throughout the software life cycle for any number purposes, is required. The TAME (Tailoring A Measurement Environment) methodology is based on the improvement paradigm and the goal/question/metric (GQM) paradigm. This methodology helps generate a software engineering process and measurement environment based on the project characteristics. The SQMAR (software quality measurement and assurance technology) is a software quality metric system and methodology applied to the development processes. It is based on the feed forward control principle. Quality target setting is carried out before the plan-do-check-action activities are performed. These methodologies are integrated to realize goal oriented measurement, process control and visual management. A metric setting procedure based on the GQM paradigm, a management system called the software management cycle (SMC), and its application to a case study based on NASA/SEL data are discussed. The expected effects of SMC are quality improvement, managerial cost reduction, accumulation and reuse of experience, and a highly visual management reporting system

Choice of Metrics used in Collaborative Filtering and their Impact on Recommender Systems

The capacity of recommender systems to make correct predictions is essentially determined by the quality and suitability of the collaborative filtering that implements them. The common memory-based metrics are Pearson correlation and cosine, however, their use is not always the most appropriate or sufficiently justified. In this paper, we analyze these two metrics together with the less common mean squared difference (MSD) to discover their advantages and drawbacks in very important aspects such as the impact when introducing different values of k-neighborhoods, minimization of the MAE error, capacity to carry out a sufficient number of predictions, percentage of correct and incorrect predictions and behavior when attempting to recommend the n-best items. The paper lists the results and practical conclusions that have been obtained after carrying out a comparative study of the metrics based on 135 experiments on the MovieLens database of 100,000 ratios

Evaluation of trackers for Pan-Tilt-Zoom Scenarios

Tracking with a Pan-Tilt-Zoom (PTZ) camera has been a research topic in computer vision for many years. Compared to tracking with a still camera, the images captured with a PTZ camera are highly dynamic in nature because the camera can perform large motion resulting in quickly changing capture conditions. Furthermore, tracking with a PTZ camera involves camera control to position the camera on the target. For successful tracking and camera control, the tracker must be fast enough, or has to be able to predict accurately the next position of the target. Therefore, standard benchmarks do not allow to assess properly the quality of a tracker for the PTZ scenario. In this work, we use a virtual PTZ framework to evaluate different tracking algorithms and compare their performances. We also extend the framework to add target position prediction for the next frame, accounting for camera motion and processing delays. By doing this, we can assess if predicting can make long-term tracking more robust as it may help slower algorithms for keeping the target in the field of view of the camera. Results confirm that both speed and robustness are required for tracking under the PTZ scenario.Comment: 6 pages, 2 figures, International Conference on Pattern Recognition and Artificial Intelligence 201