Let's Agree to Agree: Neural Networks Share Classification Order on Real Datasets

We report a series of robust empirical observations, demonstrating that deep Neural Networks learn the examples in both the training and test sets in a similar order. This phenomenon is observed in all the commonly used benchmarks we evaluated, including many image classification benchmarks, and one text classification benchmark. While this phenomenon is strongest for models of the same architecture, it also crosses architectural boundaries -- models of different architectures start by learning the same examples, after which the more powerful model may continue to learn additional examples. We further show that this pattern of results reflects the interplay between the way neural networks learn benchmark datasets. Thus, when fixing the architecture, we show synthetic datasets where this pattern ceases to exist. When fixing the dataset, we show that other learning paradigms may learn the data in a different order. We hypothesize that our results reflect how neural networks discover structure in natural datasets.Comment: Published at ICML 202

EC3: Combining Clustering and Classification for Ensemble Learning

Classification and clustering algorithms have been proved to be successful individually in different contexts. Both of them have their own advantages and limitations. For instance, although classification algorithms are more powerful than clustering methods in predicting class labels of objects, they do not perform well when there is a lack of sufficient manually labeled reliable data. On the other hand, although clustering algorithms do not produce label information for objects, they provide supplementary constraints (e.g., if two objects are clustered together, it is more likely that the same label is assigned to both of them) that one can leverage for label prediction of a set of unknown objects. Therefore, systematic utilization of both these types of algorithms together can lead to better prediction performance. In this paper, We propose a novel algorithm, called EC3 that merges classification and clustering together in order to support both binary and multi-class classification. EC3 is based on a principled combination of multiple classification and multiple clustering methods using an optimization function. We theoretically show the convexity and optimality of the problem and solve it by block coordinate descent method. We additionally propose iEC3, a variant of EC3 that handles imbalanced training data. We perform an extensive experimental analysis by comparing EC3 and iEC3 with 14 baseline methods (7 well-known standalone classifiers, 5 ensemble classifiers, and 2 existing methods that merge classification and clustering) on 13 standard benchmark datasets. We show that our methods outperform other baselines for every single dataset, achieving at most 10% higher AUC. Moreover our methods are faster (1.21 times faster than the best baseline), more resilient to noise and class imbalance than the best baseline method.Comment: 14 pages, 7 figures, 11 table

Quantitative toxicity prediction using topology based multi-task deep neural networks

The understanding of toxicity is of paramount importance to human health and environmental protection. Quantitative toxicity analysis has become a new standard in the field. This work introduces element specific persistent homology (ESPH), an algebraic topology approach, for quantitative toxicity prediction. ESPH retains crucial chemical information during the topological abstraction of geometric complexity and provides a representation of small molecules that cannot be obtained by any other method. To investigate the representability and predictive power of ESPH for small molecules, ancillary descriptors have also been developed based on physical models. Topological and physical descriptors are paired with advanced machine learning algorithms, such as deep neural network (DNN), random forest (RF) and gradient boosting decision tree (GBDT), to facilitate their applications to quantitative toxicity predictions. A topology based multi-task strategy is proposed to take the advantage of the availability of large data sets while dealing with small data sets. Four benchmark toxicity data sets that involve quantitative measurements are used to validate the proposed approaches. Extensive numerical studies indicate that the proposed topological learning methods are able to outperform the state-of-the-art methods in the literature for quantitative toxicity analysis. Our online server for computing element-specific topological descriptors (ESTDs) is available at http://weilab.math.msu.edu/TopTox/Comment: arXiv admin note: substantial text overlap with arXiv:1703.1095