In this paper, we leverage generative adversarial networks (GANs) to derive an effective algorithm LLP-GAN for learning from label proportions (LLP), where only the bag-level proportional information in labels is available. Endowed with end-to-end structure, LLP-GAN performs approximation in the light of an adversarial learning mechanism, without imposing restricted assumptions on distribution. Accordingly, we can directly induce the final instance-level classifier upon the discriminator. Under mild assumptions, we give the explicit generative representation and prove the global optimality for LLP-GAN. Additionally, compared with existing methods, our work empowers LLP solver with capable scalability inheriting from deep models. Several experiments on benchmark datasets demonstrate vivid advantages of the proposed approach.

The most widely used technology to identify the proteins present in a complex biological sample is tandem mass spectrometry, which quickly produces a large collection of spectra representative of the peptides (i.e., protein subsequences) present in the original sample. In this work, we greatly expand the parameter learning capabilities of a dynamic Bayesian network (DBN) peptide-scoring algorithm, Didea, by deriving emission distributions for which its conditional log-likelihood scoring function remains concave. We show that this class of emission distributions, called Convex Virtual Emissions (CVEs), naturally generalizes the log-sum-exp function while rendering both maximum likelihood estimation and conditional maximum likelihood estimation concave for a wide range of Bayesian networks. Utilizing CVEs in Didea allows efficient learning of a large number of parameters while ensuring global convergence, in stark contrast to Didea's previous parameter learning framework (which could only learn a single parameter using a costly grid search) and other trainable models (which only ensure convergence to local optima). The newly trained scoring function substantially outperforms the state-of-the-art in both scoring function accuracy and downstream Fisher kernel analysis. Furthermore, we significantly improve Didea's runtime performance through successive optimizations to its message passing schedule and derive explicit connections between Didea's new concave score and related MS/MS scoring functions.

Variational optimization of parametrized quantum circuits is an integral component for many hybrid quantum-classical algorithms, which are arguably the most promising applications of Noisy Intermediate-Scale Quantum (NISQ) computers [1]. Applications include the Variational Quantum Eigensolver (VQE) [2], Quantum Approximate Optimization Algorithm (QAOA) [3] and Quantum Neural Networks (QNNs) [4-6]. All the above are examples of stochastic optimization problems whereby one minimizes the expected value of a random cost function over a set of variational parameters, using noisy estimates of the cost and/or its gradient. In the quantum setting these estimates are obtained by repeated measurements of some Hermitian observables for a quantum state which depends on the variational parameters. A variety of optimization methods have been proposed in the variational quantum circuit literature for determining optimal variational parameters, including derivative-free (zeroth-order) methods such as Nelder-Mead, finite-differencing [7] or SPSA [8].

Modern deep learning-based recommendation systems exploit hundreds to thousands of different categorical features, each with millions of different categories ranging from clicks to posts. To respect the natural diversity within the categorical data, embeddings map each category to a unique dense representation within an embedded space. Since each categorical feature could take on as many as tens of millions of different possible categories, the embedding tables form the primary memory bottleneck during both training and inference. We propose a novel approach for reducing the embedding size in an end-to-end fashion by exploiting complementary partitions of the category set to produce a unique embedding vector for each category without explicit definition. By storing multiple smaller embedding tables based on each complementary partition and combining embeddings from each table, we define a unique embedding for each category at smaller cost. This approach may be interpreted as using a specific fixed codebook to ensure uniqueness of each category's representation. Our experimental results demonstrate the effectiveness of our approach over the hashing trick for reducing the size of the embedding tables in terms of model loss and accuracy, while retaining a similar reduction in the number of parameters.

Tandem mass spectrometry (MS/MS) is a high-throughput technology used toidentify the proteins in a complex biological sample, such as a drop of blood. A collection of spectra is generated at the output of the process, each spectrum of which is representative of a peptide (protein subsequence) present in the original complex sample. In this work, we leverage the log-likelihood gradients of generative models to improve the identification of such spectra. In particular, we show that the gradient of a recently proposed dynamic Bayesian network (DBN) may be naturally employed by a kernel-based discriminative classifier. The resulting Fisher kernel substantially improves upon recent attempts to combine generative and discriminative models for post-processing analysis, outperforming all other methods on the evaluated datasets. We extend the improved accuracy offered by the Fisher kernel framework to other search algorithms by introducing Theseus, a DBN representing a large number of widely used MS/MS scoring functions. Furthermore, with gradient ascent and max-product inference at hand, we use Theseus to learn model parameters without any supervision.

Prior work poses a diversity paradox for science. Diversity breeds scientific innovation, and yet, diverse individuals have less successful scientific careers. But if diversity is good for innovation, why is science not rewarding diversity? We answer this question by utilizing a near-population of ~1.03 million US doctoral recipients from 1980-2015 and their careers into publishing and faculty roles. The article uses text analysis and machine learning techniques to answer a series of questions: How can we detect scientific innovation? Does diversity breed innovation? And are the innovations of diverse individuals adopted and rewarded? Our analyses show that underrepresented groups produce higher rates of scientific novelty. However, their novel contributions are discounted: e.g., innovations by gender minorities are taken up by other scholars at lower rates than innovations by gender majorities, and innovations by gender and racial minorities result in fewer academic positions. This suggests an unfair system in which diverse individuals innovate, but their innovations are disproportionately ignored and fail to convert into career success at the same rate as majority groups. In sum, there may be an unwarranted reproduction of stratification in academic careers that discounts diversity's role in innovation and partly explains the underrepresentation of some groups in academia.

Early detection of breast cancer has a major contribution to curability, and using mammographic images, this can be achieved non-invasively. Supervised deep learning, the dominant CADe tool currently, has played a great role in object detection in computer vision, but it suffers from a limiting property: the need of a large amount of labelled data. This becomes stricter when it comes to medical datasets which require high-cost and time-consuming annotations. Furthermore, medical datasets are usually imbalanced, a condition that often hinders classifiers performance. The aim of this paper is to learn the distribution of the minority class to synthesise new samples in order to improve lesion detection in mammography. Deep Convolutional Generative Adversarial Networks (DCGANs) can efficiently generate breast masses. They are trained on increasing-size subsets of one mammographic dataset and used to generate diverse and realistic breast masses. The effect of including the generated images and/or applying horizontal and vertical flipping is tested in an environment where a 1:10 imbalanced dataset of masses and normal tissue patches is classified by a fully-convolutional network. A maximum of ~ 0:09 improvement of F1 score is reported by using DCGANs along with flipping augmentation over using the original images. We show that DCGANs can be used for synthesising photo-realistic breast mass patches with considerable diversity. It is demonstrated that appending synthetic images in this environment, along with flipping, outperforms the traditional augmentation method of flipping solely, offering faster improvements as a function of the training set size.

The subtle and unique imprint of dark matter substructure on extended arcs in strong lensing systems contains a wealth of information about the properties and distribution of dark matter on small scales and, consequently, about the underlying particle physics. However, teasing out this effect poses a significant challenge since the likelihood function for realistic simulations of population-level parameters is intractable. We apply recently-developed simulation-based inference techniques to the problem of substructure inference in galaxy-galaxy strong lenses. By leveraging additional information extracted from the simulator, neural networks are efficiently trained to estimate likelihood ratios associated with population-level parameters characterizing substructure. Through proof-of-principle application to simulated data, we show that these methods can provide an efficient and principled way to simultaneously analyze an ensemble of strong lenses, and can be used to mine the large sample of lensing images deliverable by near-future surveys for signatures of dark matter substructure.

Deep learning algorithms often require solving a highly non-linear and nonconvex unconstrained optimization problem. Methods for solving optimization problems in large-scale machine learning, such as deep learning and deep reinforcement learning (RL), are generally restricted to the class of first-order algorithms, like stochastic gradient descent (SGD). While SGD iterates are inexpensive to compute, they have slow theoretical convergence rates. Furthermore, they require exhaustive trial-and-error to fine-tune many learning parameters. Using second-order curvature information to find search directions can help with more robust convergence for non-convex optimization problems. However, computing Hessian matrices for large-scale problems is not computationally practical. Alternatively, quasi-Newton methods construct an approximate of the Hessian matrix to build a quadratic model of the objective function. Quasi-Newton methods, like SGD, require only first-order gradient information, but they can result in superlinear convergence, which makes them attractive alternatives to SGD. The limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) approach is one of the most popular quasi-Newton methods that construct positive definite Hessian approximations. In this chapter, we propose efficient optimization methods based on L-BFGS quasi-Newton methods using line search and trust-region strategies. Our methods bridge the disparity between first- and second-order methods by using gradient information to calculate low-rank updates to Hessian approximations. We provide formal convergence analysis of these methods as well as empirical results on deep learning applications, such as image classification tasks and deep reinforcement learning on a set of ATARI 2600 video games. Our results show a robust convergence with preferred generalization characteristics as well as fast training time.

As synthetic imagery is used more frequently in training deep models, it is important to understand how different synthesis techniques impact the performance of such models. In this work, we perform a thorough evaluation of the effectiveness of several different synthesis techniques and their impact on the complexity of classifier domain adaptation to the "real" underlying data distribution that they seek to replicate. In addition, we propose a novel learned synthesis technique to better train classifier models than state-of-the-art offline graphical methods, while using significantly less computational resources. We accomplish this by learning a generative model to perform shading of synthetic geometry conditioned on a "g-buffer" representation of the scene to render, as well as a low sample Monte Carlo rendered image. The major contributions are (i) a dataset that allows comparison of real and synthetic versions of the same scene, (ii) an augmented data representation that boosts the stability of learning and improves the datasets accuracy, (iii) three different partially differentiable rendering techniques where lighting, denoising and shading are learned, and (iv) we improve a state of the art generative adversarial network (GAN) approach by using an ensemble of trained models to generate datasets that approach the performance of training on real data and surpass the performance of the full global illumination rendering.