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

Multimodal Multipart Learning for Action Recognition in Depth Videos

The articulated and complex nature of human actions makes the task of action recognition difficult. One approach to handle this complexity is dividing it to the kinetics of body parts and analyzing the actions based on these partial descriptors. We propose a joint sparse regression based learning method which utilizes the structured sparsity to model each action as a combination of multimodal features from a sparse set of body parts. To represent dynamics and appearance of parts, we employ a heterogeneous set of depth and skeleton based features. The proper structure of multimodal multipart features are formulated into the learning framework via the proposed hierarchical mixed norm, to regularize the structured features of each part and to apply sparsity between them, in favor of a group feature selection. Our experimental results expose the effectiveness of the proposed learning method in which it outperforms other methods in all three tested datasets while saturating one of them by achieving perfect accuracy

Learning Material-Aware Local Descriptors for 3D Shapes

Material understanding is critical for design, geometric modeling, and analysis of functional objects. We enable material-aware 3D shape analysis by employing a projective convolutional neural network architecture to learn material- aware descriptors from view-based representations of 3D points for point-wise material classification or material- aware retrieval. Unfortunately, only a small fraction of shapes in 3D repositories are labeled with physical mate- rials, posing a challenge for learning methods. To address this challenge, we crowdsource a dataset of 3080 3D shapes with part-wise material labels. We focus on furniture models which exhibit interesting structure and material variabil- ity. In addition, we also contribute a high-quality expert- labeled benchmark of 115 shapes from Herman-Miller and IKEA for evaluation. We further apply a mesh-aware con- ditional random field, which incorporates rotational and reflective symmetries, to smooth our local material predic- tions across neighboring surface patches. We demonstrate the effectiveness of our learned descriptors for automatic texturing, material-aware retrieval, and physical simulation. The dataset and code will be publicly available.Comment: 3DV 201