Neural network training relies on our ability to find "good" minimizers of highly non-convex loss functions. It is well known that certain network architecture designs (e.g., skip connections) produce loss functions that train easier, and well-chosen training parameters (batch size, learning rate, optimizer) produce minimizers that generalize better. However, the reasons for these differences, and their effect on the underlying loss landscape, is not well understood. In this paper, we explore the structure of neural loss functions, and the effect of loss landscapes on generalization, using a range of visualization methods. First, we introduce a simple "filter normalization" method that helps us visualize loss function curvature, and make meaningful side-by-side comparisons between loss functions. Then, using a variety of visualizations, we explore how network architecture affects the loss landscape, and how training parameters affect the shape of minimizers.

Recently, considerable research effort has been devoted to developing deep architectures for topic models to learn topic structures. Although several deep models have been proposed to learn better topic proportions of documents, how to leverage the benefits of deep structures for learning word distributions of topics has not yet been rigorously studied. Here we propose a new multi-layer generative process on word distributions of topics, where each layer consists of a set of topics and each topic is drawn from a mixture of the topics of the layer above. As the topics in all layers can be directly interpreted by words, the proposed model is able to discover interpretable topic hierarchies. As a self-contained module, our model can be flexibly adapted to different kinds of topic models to improve their modelling accuracy and interpretability. Extensive experiments on text corpora demonstrate the advantages of the proposed model.

Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the inter-atomic potential energy surface (PES). Here we develop Deep Potential - Smooth Edition (DeepPot-SE), an end-to-end machine learning-based PES model, which is able to efficiently represent the PES for a wide variety of systems with the accuracy of ab initio quantum mechanics models. By construction, DeepPot-SE is extensive and continuously differentiable, scales linearly with system size, and preserves all the natural symmetries of the system. Further, we show that DeepPot-SE describes finite and extended systems including organic molecules, metals, semiconductors, and insulators with high fidelity.

We introduce Bayesian distributed stochastic gradient descent (BDSGD), a high-throughput algorithm for training deep neural networks on parallel clusters. This algorithm uses amortized inference in a deep generative model to perform joint posterior predictive inference of mini-batch gradient computation times in a compute cluster specific manner. Specifically, our algorithm mitigates the straggler effect in synchronous, gradient-based optimization by choosing an optimal cutoff beyond which mini-batch gradient messages from slow workers are ignored. In our experiments, we show that eagerly discarding the mini-batch gradient computations of stragglers not only increases throughput but actually increases the overall rate of convergence as a function of wall-clock time by virtue of eliminating idleness. The principal novel contribution and finding of this work goes beyond this by demonstrating that using the predicted run-times from a generative model of cluster worker performance improves substantially over the static-cutoff prior art, leading to reduced deep neural net training times on large computer clusters.

Classical anomaly detection is principally concerned with point-based anomalies, those anomalies that occur at a single point in time. Yet, many real-world anomalies are range-based, meaning they occur over a period of time. Motivated by this observation, we present a new mathematical model to evaluate the accuracy of time series classification algorithms. Our model expands the well-known Precision and Recall metrics to measure ranges, while simultaneously enabling customization support for domain-specific preferences.

Instead of processing every pixel in an image pyramid, SNIPER processes context regions around ground-truth instances (referred to as chips) at the appropriate scale. For background sampling, these context-regions are generated using proposals extracted from a region proposal network trained with a short learning schedule. Hence, the number of chips generated per image during training adaptively changes based on the scene complexity. SNIPER only processes 30% more pixels compared to the commonly used single scale training at 800x1333 pixels on the COCO dataset. But, it also observes samples from extreme resolutions of the image pyramid, like 1400x2000 pixels. As SNIPER operates on resampled low resolution chips (512x512 pixels), it can have a batch size as large as 20 on a single GPU even with a ResNet-101 backbone. Therefore it can benefit from batch-normalization during training without the need for synchronizing batch-normalization statistics across GPUs. SNIPER brings training of instance level recognition tasks like object detection closer to the protocol for image classification and suggests that the commonly accepted guideline that it is important to train on high resolution images for instance level visual recognition tasks might not be correct. Our implementation based on Faster-RCNN with a ResNet-101 backbone obtains an mAP of 47.6% on the COCO dataset for bounding box detection and can process 5 images per second during inference with a single GPU.

Deterministic neural nets have been shown to learn effective predictors on a wide range of machine learning problems. However, as the standard approach is to train the network to minimize a prediction loss, the resultant model remains ignorant to its prediction confidence. Orthogonally to Bayesian neural nets that indirectly infer prediction uncertainty through weight uncertainties, we propose explicit modeling of the same using the theory of subjective logic. By placing a Dirichlet distribution on the class probabilities, we treat predictions of a neural net as subjective opinions and learn the function that collects the evidence leading to these opinions by a deterministic neural net from data. The resultant predictor for a multi-class classification problem is another Dirichlet distribution whose parameters are set by the continuous output of a neural net. We provide a preliminary analysis on how the peculiarities of our new loss function drive improved uncertainty estimation. We observe that our method achieves unprecedented success on detection of out-of-distribution queries and endurance against adversarial perturbations.

Recent progress in deep generative models has been fueled by two paradigms -- autoregressive and adversarial models. We propose a combination of both approaches with the goal of learning generative models of text. Our method first produces a high-level sentence outline and then generates words sequentially, conditioning on both the outline and the previous outputs. We generate outlines with an adversarial model trained to approximate the distribution of sentences in a latent space induced by general-purpose sentence encoders. This provides strong, informative conditioning for the autoregressive stage. Our quantitative evaluations suggests that conditioning information from generated outlines is able to guide the autoregressive model to produce realistic samples, comparable to maximum-likelihood trained language models, even at high temperatures with multinomial sampling. Qualitative results also demonstrate that this generative procedure yields natural-looking sentences and interpolations.

Language is dynamic, constantly evolving and adapting with respect to time, domain or topic. The adaptability of language is an active research area, where researchers discover social, cultural and domain-specific changes in language using distributional tools such as word embeddings. In this paper, we introduce the global anchor method for detecting corpus-level language shifts. We show both theoretically and empirically that the global anchor method is equivalent to the alignment method, a widely-used method for comparing word embeddings, in terms of detecting corpus-level language shifts. Despite their equivalence in terms of detection abilities, we demonstrate that the global anchor method is superior in terms of applicability as it can compare embeddings of different dimensionalities. Furthermore, the global anchor method has implementation and parallelization advantages. We show that the global anchor method reveals fine structures in the evolution of language and domain adaptation. When combined with the graph Laplacian technique, the global anchor method recovers the evolution trajectory and domain clustering of disparate text corpora.

While recent developments in autonomous vehicle (AV) technology highlight substantial progress, we lack tools for rigorous and scalable testing. Real-world testing, the de facto evaluation environment, places the public in danger, and, due to the rare nature of accidents, will require billions of miles in order to statistically validate performance claims. We implement a simulation framework that can test an entire modern autonomous driving system, including, in particular, systems that employ deep-learning perception and control algorithms. Using adaptive importance-sampling methods to accelerate rare-event probability evaluation, we estimate the probability of an accident under a base distribution governing standard traffic behavior. We demonstrate our framework on a highway scenario, accelerating system evaluation by 2-20 times over naive Monte Carlo sampling methods and 10-300P times (where P is the number of processors) over real-world testing.