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''.

This paper considers a wide spectrum of regularized stochastic optimization problems where both the loss function and regularizer can be non-smooth. We develop a novel algorithm based on the regularized dual averaging (RDA) method, that can simultaneously achieve the optimal convergence rates for both convex and strongly convex loss. In particular, for strongly convex loss, it achieves the optimal rate of $O(\frac{1}{N}+\frac{1}{N^2})$ for $N$ iterations, which improves the best known rate $O(\frac{\log N }{N})$ of previous stochastic dual averaging algorithms. In addition, our method constructs the final solution directly from the proximal mapping instead of averaging of all previous iterates. For widely used sparsity-inducing regularizers (e.g., $\ell_1$-norm), it has the advantage of encouraging sparser solutions. We further develop a multi-stage extension using the proposed algorithm as a subroutine, which achieves the uniformly-optimal rate $O(\frac{1}{N}+\exp\{-N\})$ for strongly convex loss.

This paper presents a novel non-parametric approximate dynamic programming (ADP) algorithm that enjoys graceful, dimension-independent approximation and sample complexity guarantees. In particular, we establish both theoretically and computationally that our proposal can serve as a viable alternative to state-of-the-art parametric ADP algorithms, freeing the designer from carefully specifying an approximation architecture. We accomplish this by developing a kernel-based mathematical program for ADP. Via a computational study on a controlled queueing network, we show that our non-parametric procedure is competitive with parametric ADP approaches.

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.

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.

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.

Multi-task learning (MTL) aims to improve generalization performance by learning multiple related tasks simultaneously and identifying the shared information among tasks. Most of existing MTL methods focus on learning linear models under the supervised setting. We propose a novel semi-supervised and nonlinear approach for MTL using vector fields. A vector field is a smooth mapping from the manifold to the tangent spaces which can be viewed as a directional derivative of functions on the manifold. We argue that vector fields provide a natural way to exploit the geometric structure of data as well as the shared differential structure of tasks, both are crucial for semi-supervised multi-task learning. In this paper, we develop multi-task vector field learning (MTVFL) which learns the prediction functions and the vector fields simultaneously. MTVFL has the following key properties: (1) the vector fields we learned are close to the gradient fields of the prediction functions; (2) within each task, the vector field is required to be as parallel as possible which is expected to span a low dimensional subspace; (3) the vector fields from all tasks share a low dimensional subspace. We formalize our idea in a regularization framework and also provide a convex relaxation method to solve the original non-convex problem. The experimental results on synthetic and real data demonstrate the effectiveness of our proposed approach.

In this paper we apply boosting to learn complex non-linear local visual feature representations, drawing inspiration from its successful application to visual object detection. The main goal of local feature descriptors is to distinctively represent a salient image region while remaining invariant to viewpoint and illumination changes. This representation can be improved using machine learning, however, past approaches have been mostly limited to learning linear feature mappings in either the original input or a kernelized input feature space. While kernelized methods have proven somewhat effective for learning non-linear local feature descriptors, they rely heavily on the choice of an appropriate kernel function whose selection is often difficult and non-intuitive. We propose to use the boosting-trick to obtain a non-linear mapping of the input to a high-dimensional feature space. The non-linear feature mapping obtained with the boosting-trick is highly intuitive. We employ gradient-based weak learners resulting in a learned descriptor that closely resembles the well-known SIFT. As demonstrated in our experiments, the resulting descriptor can be learned directly from intensity patches achieving state-of-the-art performance.

The representer theorem is a property that lies at the foundation of regularization theory and kernel methods. A class of regularization functionals is said to admit a linear representer theorem if every member of the class admits minimizers that lie in the finite dimensional subspace spanned by the representers of the data. A recent characterization states that certain classes of regularization functionals with differentiable regularization term admit a linear representer theorem for any choice of the data if and only if the regularization term is a radial nondecreasing function. In this paper, we extend such result by weakening the assumptions on the regularization term. In particular, the main result of this paper implies that, for a sufficiently large family of regularization functionals, radial nondecreasing functions are the only lower semicontinuous regularization terms that guarantee existence of a representer theorem for any choice of the data.

We propose two new principal component analysis methods in this paper utilizing a semiparametric model. The according methods are named Copula Component Analysis (COCA) and Copula PCA. The semiparametric model assumes that, after unspecifiedmarginally monotone transformations, the distributions are multivariate Gaussian.The COCA and Copula PCA accordingly estimate the leading eigenvectors of the correlation and covariance matrices of the latent Gaussian distribution. Therobust nonparametric rank-based correlation coefficient estimator, Spearman's rho, is exploited in estimation. We prove that, under suitable conditions, althoughthe marginal distributions can be arbitrarily continuous, the COCA and Copula PCA estimators obtain fast estimation rates and are feature selection consistent in the setting where the dimension is nearly exponentially large relative to the sample size. Careful numerical experiments on the synthetic and real data are conducted to back up the theoretical results. We also discuss the relationship with the transelliptical component analysis proposed by Han and Liu (2012).