The mass, or binding energy, is the basis property of the atomic nucleus. It determines its stability, and reaction and decay rates. Quantifying the nuclear binding is important for understanding the origin of elements in the universe. The astrophysical processes responsible for the nucleosynthesis in stars often take place far from the valley of stability, where experimental masses are not known. In such cases, missing nuclear information must be provided by theoretical predictions using extreme extrapolations. Bayesian machine learning techniques can be applied to improve predictions by taking full advantage of the information contained in the deviations between experimental and calculated masses. We consider 10 global models based on nuclear Density Functional Theory as well as two more phenomenological mass models. The emulators of S2n residuals and credibility intervals defining theoretical error bars are constructed using Bayesian Gaussian processes and Bayesian neural networks. We consider a large training dataset pertaining to nuclei whose masses were measured before 2003. For the testing datasets, we considered those exotic nuclei whose masses have been determined after 2003. We then carried out extrapolations towards the 2n dripline. While both Gaussian processes and Bayesian neural networks reduce the rms deviation from experiment significantly, GP offers a better and much more stable performance. The increase in the predictive power is quite astonishing: the resulting rms deviations from experiment on the testing dataset are similar to those of more phenomenological models. The empirical coverage probability curves we obtain match very well the reference values which is highly desirable to ensure honesty of uncertainty quantification, and the estimated credibility intervals on predictions make it possible to evaluate predictive power of individual models.

We consider the problem of including additional knowledge in estimating sparse Gaussian graphical models (sGGMs) from aggregated samples, arising often in bioinformatics and neuroimaging applications. Previous joint sGGM estimators either fail to use existing knowledge or cannot scale-up to many tasks (large $K$) under a high-dimensional (large $p$) situation. In this paper, we propose a novel \underline{J}oint \underline{E}lementary \underline{E}stimator incorporating additional \underline{K}nowledge (JEEK) to infer multiple related sparse Gaussian Graphical models from large-scale heterogeneous data. Using domain knowledge as weights, we design a novel hybrid norm as the minimization objective to enforce the superposition of two weighted sparsity constraints, one on the shared interactions and the other on the task-specific structural patterns. This enables JEEK to elegantly consider various forms of existing knowledge based on the domain at hand and avoid the need to design knowledge-specific optimization. JEEK is solved through a fast and entry-wise parallelizable solution that largely improves the computational efficiency of the state-of-the-art $O(p^5K^4)$ to $O(p^2K^4)$. We conduct a rigorous statistical analysis showing that JEEK achieves the same convergence rate $O(\log(Kp)/n_{tot})$ as the state-of-the-art estimators that are much harder to compute. Empirically, on multiple synthetic datasets and two real-world data, JEEK outperforms the speed of the state-of-arts significantly while achieving the same level of prediction accuracy.

We consider SDP relaxation methods for data and variable clustering problems, which have been shown in the literature to have good statistical properties in a variety of settings, but remain intractable to solve in practice. In particular, we propose FORCE, a new algorithm to solve the Peng-Wei $K$-means SDP. Compared to the naive interior point method, our method reduces the computational complexity of solving the SDP from $\tilde{O}(d^7\log\epsilon^{-1})$ to $\tilde{O}(d^{6}K^{-2}\epsilon^{-1})$. Our method combines a primal first-order method with a dual optimality certificate search, which when successful, allows for early termination of the primal method. We show under certain data generating distributions that, with high probability, FORCE is guaranteed to find the optimal solution to the SDP relaxation and provide a certificate of exact optimality. As verified by our numerical experiments, this allows FORCE to solve the Peng-Wei SDP with dimensions in the hundreds in only tens of seconds. We also consider a variation of the Peng-Wei SDP for the case when $K$ is not known a priori and show that a slight modification of FORCE reduces the computational complexity of solving this problem as well: from $\tilde{O}(d^7\log\epsilon^{-1})$ using a standard SDP solver to $\tilde{O}(d^{4}\epsilon^{-1})$.

Representing data in hyperbolic space can effectively capture latent hierarchical relationships. With the goal of enabling accurate classification of points in hyperbolic space while respecting their hyperbolic geometry, we introduce hyperbolic SVM, a hyperbolic formulation of support vector machine classifiers, and elucidate through new theoretical work its connection to the Euclidean counterpart. We demonstrate the performance improvement of hyperbolic SVM for multi-class prediction tasks on real-world complex networks as well as simulated datasets. Our work allows analytic pipelines that take the inherent hyperbolic geometry of the data into account in an end-to-end fashion without resorting to ill-fitting tools developed for Euclidean space.

We show that Newton's method converges globally at a linear rate for objective functions whose Hessians are stable. This class of problems includes many functions which are not strongly convex, such as logistic regression. Our linear convergence result is (i) affine-invariant, and holds even if an (ii) approximate Hessian is used, and if the subproblems are (iii) only solved approximately. Thus we theoretically demonstrate the superiority of Newton's method over first-order methods, which would only achieve a sublinear $O(1/t^2)$ rate under similar conditions.

We introduce a new feature map for barcodes that arise in persistent homology computation. The main idea is to first realize each barcode as a path in a convenient vector space, and to then compute its path signature which takes values in the tensor algebra of that vector space. The composition of these two operations - barcode to path, path to tensor series - results in a feature map that has several desirable properties for statistical learning, such as universality and characteristicness, and achieves state-of-the-art results on common classification benchmarks.

The Regularized Nonlinear Acceleration (RNA) algorithm is an acceleration method capable of improving the rate of convergence of many optimization schemes such as gradient descend, SAGA or SVRG. Until now, its analysis is limited to convex problems, but empirical observations shows that RNA may be extended to wider settings. In this paper, we investigate further the benefits of RNA when applied to neural networks, in particular for the task of image recognition on CIFAR10 and ImageNet. With very few modifications of exiting frameworks, RNA improves slightly the optimization process of CNNs, after training.

Some of these models learn a latent space: a lowerdimensional representation that can be mapped to and from the object space. A major advantage of such latent space models is that many operations that would be difficult to perform in the object space, like morphing between two objects in a semantically meaningful way, become straightforward arithmetic in the latent space. It has even been claimed that latent space models can augment human understanding of the object domain [6]. Latent space models have already been trained for several musical concepts including raw waveforms of notes [12], melodies and drum tracks [33], and playlists [38]. Such models are also frequently used for music recommendations [23], where both user "taste" and song "style" are reasoned about in terms of latent vectors. In this paper, we present a latent space model of individual measures of music with multi-instrument polyphony and dynamics. One way to think about such objects is as musical textures; however, we do not model the audio itself but rather use a symbolic representation of the music. This latent space model allows us to perform a number of intuitive operations: - Sample a measure from the prior distribution to generate novel music from scratch.

By providing a simple and efficient way of computing low-variance gradients of continuous random variables, the reparameterization trick has become the technique of choice for training a variety of latent variable models. However, it is not applicable to a number of important continuous distributions. We introduce an alternative approach to computing reparameterization gradients based on implicit differentiation and demonstrate its broader applicability by applying it to Gamma, Beta, Dirichlet, and von Mises distributions, which cannot be used with the classic reparameterization trick. Our experiments show that the proposed approach is faster and more accurate than the existing gradient estimators for these distributions.

We propose NetGAN - the first implicit generative model for graphs able to mimic real-world networks. We pose the problem of graph generation as learning the distribution of biased random walks over the input graph. The proposed model is based on a stochastic neural network that generates discrete output samples and is trained using the Wasserstein GAN objective. NetGAN is able to produce graphs that exhibit well-known network patterns without explicitly specifying them in the model definition. At the same time, our model exhibits strong generalization properties, as highlighted by its competitive link prediction performance, despite not being trained specifically for this task. Being the first approach to combine both of these desirable properties, Net-GAN opens exciting avenues for further research.