The accurate prediction of molecular energetics in chemical compound space is a crucial ingredient for rational compound design. The inherently graph-like, non-vectorial nature of molecular data gives rise to a unique and difficult machine learning problem. In this paper, we adopt a learning-from-scratch approach where quantum-mechanical molecular energies are predicted directly from the raw molecular geometry. The study suggests a benefit from setting flexible priors and enforcing invariance stochastically rather than structurally. Our results improve the state-of-the-art by a factor of almost three, bringing statistical methods one step closer to the holy grail of ''chemical accuracy''.

In this paper we introduce Context-Sensitive Decision Forests - A new perspective to exploit contextual information in the popular decision forest framework for the object detection problem. They are tree-structured classifiers with the ability to access intermediate prediction (here: classification and regression) information during training and inference time. This intermediate prediction is available to each sample, which allows us to develop context-based decision criteria, used for refining the prediction process. In addition, we introduce a novel split criterion which in combination with a priority based way of constructing the trees, allows more accurate regression mode selection and hence improves the current context information. In our experiments, we demonstrate improved results for the task of pedestrian detection on the challenging TUD data set when compared to state-of-the-art methods.

Category-level object detection has a crucial need for informative object representations. This demand has led to feature descriptors of ever increasing dimensionality like co-occurrence statistics and self-similarity. In this paper we propose a new object representation based on curvature self-similarity that goes beyond the currently popular approximation of objects using straight lines. However, like all descriptors using second order statistics, ours also exhibits a high dimensionality. Although improving discriminability, the high dimensionality becomes a critical issue due to lack of generalization ability and curse of dimensionality. Given only a limited amount of training data, even sophisticated learning algorithms such as the popular kernel methods are not able to suppress noisy or superfluous dimensions of such high-dimensional data. Consequently, there is a natural need for feature selection when using present-day informative features and, particularly, curvature self-similarity. We therefore suggest an embedded feature selection method for SVMs that reduces complexity and improves generalization capability of object models. By successfully integrating the proposed curvature self-similarity representation together with the embedded feature selection in a widely used state-of-the-art object detection framework we show the general pertinence of the approach.

Structured output learning has been successfully applied to object localization, where the mapping between an image and an object bounding box can be well captured. Its extension to action localization in videos, however, is much more challenging, because one needs to predict the locations of the action patterns both spatially and temporally, i.e., identifying a sequence of bounding boxes that track the action in video. The problem becomes intractable due to the exponentially large size of the structured video space where actions could occur. We propose a novel structured learning approach for spatio-temporal action localization. The mapping between a video and a spatio-temporal action trajectory is learned. The intractable inference and learning problems are addressed by leveraging an efficient Max-Path search method, thus makes it feasible to optimize the model over the whole structured space. Experiments on two challenging benchmark datasets show that our proposed method outperforms the state-of-the-art methods.

We present a novel approach to low-level vision problems that combines sparse coding and deep networks pre-trained with denoising auto-encoder (DA). We propose analternative training scheme that successfully adapts DA, originally designed forunsupervised feature learning, to the tasks of image denoising and blind inpainting. Our method's performance in the image denoising task is comparable to that of KSVD which is a widely used sparse coding technique. More importantly, inblind image inpainting task, the proposed method provides solutions to some complex problems that have not been tackled before. Specifically, we can automatically remove complex patterns like superimposed text from an image, rather than simple patterns like pixels missing at random. Moreover, the proposed method does not need the information regarding the region that requires inpainting tobe given a priori. Experimental results demonstrate the effectiveness of the proposed method in the tasks of image denoising and blind inpainting. We also show that our new training scheme for DA is more effective and can improve the performance of unsupervised feature learning.

In many practical machine learning problems, the acquisition of labeled data is often expensive and/or time consuming. This motivates us to study a problem as follows: given a label budget, how to select data points to label such that the learning performance is optimized. We propose a selective labeling method by analyzing the generalization error of Laplacian regularized Least Squares (LapRLS). In particular, we derive a deterministic generalization error bound for LapRLS trained on subsampled data, and propose to select a subset of data points to label by minimizing this upper bound. Since the minimization is a combinational problem, we relax it into continuous domain and solve it by projected gradient descent. Experiments on benchmark datasets show that the proposed method outperforms the state-of-the-art methods.

Recent approaches to collaborative filtering have concentrated on estimating an algebraic or statistical model, and using the model for predicting missing ratings. In this paper we observe that different models have relative advantages in different regions of the input space. This motivates our approach of using stagewise linear combinations of collaborative filtering algorithms, with non-constant combination coefficients based on kernel smoothing. The resulting stagewise model is computationally scalable and outperforms a wide selection of state-of-the-art collaborative filtering algorithms.

While long term human visual memory can store a remarkable amount of visual information, it tends to degrade over time. Recent works have shown that image memorability is an intrinsic property of an image that can be reliably estimated using state-of-the-art image features and machine learning algorithms. However, the class of features and image information that is forgotten has not been explored yet. In this work, we propose a probabilistic framework that models how and which local regions from an image may be forgotten using a data-driven approach that combines local and global images features. The model automatically discovers memorabilitymaps of individual images without any human annotation. We incorporate multiple image region attributes in our algorithm, leading to improved memorability prediction of images as compared to previous works.

In this paper, a novel, computationally fast, and alternative algorithm for com- puting weighted v-statistics in resampling both univariate and multivariate data is proposed. To avoid any real resampling, we have linked this problem with finite group action and converted it into a problem of orbit enumeration. For further computational cost reduction, an efficient method is developed to list all orbits by their symmetry order and calculate all index function orbit sums and data function orbit sums recursively. The computational complexity analysis shows reduction in the computational cost from n! or nn level to low-order polynomial level.

While human listeners excel at selectively attending to a conversation in a cocktail party, machine performance is still far inferior by comparison. We show that the cocktail party problem, or the speech separation problem, can be effectively approached via structured prediction. To account for temporal dynamics in speech, we employ conditional random fields (CRFs) to classify speech dominance within each time-frequency unit for a sound mixture. To capture complex, nonlinear relationship between input and output, both state and transition feature functions in CRFs are learned by deep neural networks. The formulation of the problem as classification allows us to directly optimize a measure that is well correlated with human speech intelligibility. The proposed system substantially outperforms existing ones in a variety of noises.