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We study optimization problems where the objective function is modeled through feedforward neural networks with rectified linear unit (ReLU) activation. Recent literature has explored the use of a single neural network to model either uncertain or complex elements within an objective function. However, it is well known that ensembles of neural networks produce more stable predictions and have better generalizability than models with single neural networks, which suggests the application of ensembles of neural networks in a decision-making pipeline. We study how to incorporate a neural network ensemble as the objective function of an optimization model and explore computational approaches for the ensuing problem. We present a mixed-integer linear program based on existing popular big-$M$ formulations for optimizing over a single neural network. We develop two acceleration techniques for our model, the first one is a preprocessing procedure to tighten bounds for critical neurons in the neural network while the second one is a set of valid inequalities based on Benders decomposition. Experimental evaluations of our solution methods are conducted on one global optimization problem and two real-world data sets; the results suggest that our optimization algorithm outperforms the adaption of an state-of-the-art approach in terms of computational time and optimality gaps.

While pre-trained language models (e.g., BERT) have achieved impressive results on different natural language processing tasks, they have large numbers of parameters and suffer from big computational and memory costs, which make them difficult for real-world deployment. Therefore, model compression is necessary to reduce the computation and memory cost of pre-trained models. In this work, we aim to compress BERT and address the following two challenging practical issues: (1) The compression algorithm should be able to output multiple compressed models with different sizes and latencies, in order to support devices with different memory and latency limitations; (2) The algorithm should be downstream task agnostic, so that the compressed models are generally applicable for different downstream tasks. We leverage techniques in neural architecture search (NAS) and propose NAS-BERT, an efficient method for BERT compression. NAS-BERT trains a big supernet on a search space containing a variety of architectures and outputs multiple compressed models with adaptive sizes and latency. Furthermore, the training of NAS-BERT is conducted on standard self-supervised pre-training tasks (e.g., masked language model) and does not depend on specific downstream tasks. Thus, the compressed models can be used across various downstream tasks. The technical challenge of NAS-BERT is that training a big supernet on the pre-training task is extremely costly. We employ several techniques including block-wise search, search space pruning, and performance approximation to improve search efficiency and accuracy. Extensive experiments on GLUE and SQuAD benchmark datasets demonstrate that NAS-BERT can find lightweight models with better accuracy than previous approaches, and can be directly applied to different downstream tasks with adaptive model sizes for different requirements of memory or latency.

Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine learning methods are ideal for the design of large amounts of potential new candidate molecules, which are naturally represented as graphs. Graph generation is being revolutionized by deep learning methods, and molecular generation is one of its most promising applications. In this paper, we introduce a sequential molecular graph generator based on a set of graph neural network modules, which we call MG^2N^2. At each step, a node or a group of nodes is added to the graph, along with its connections. The modular architecture simplifies the training procedure, also allowing an independent retraining of a single module. Sequentiality and modularity make the generation process interpretable. The use of graph neural networks maximizes the information in input at each generative step, which consists of the subgraph produced during the previous steps. Experiments of unconditional generation on the QM9 and Zinc datasets show that our model is capable of generalizing molecular patterns seen during the training phase, without overfitting. The results indicate that our method is competitive, and outperforms challenging baselines for unconditional generation.

Since hardware resources are limited, the objective of training deep learning models is typically to maximize accuracy subject to the time and memory constraints of training and inference. We study the impact of model size in this setting, focusing on Transformer models for NLP tasks that are limited by compute: self-supervised pretraining and high-resource machine translation. We first show that even though smaller Transformer models execute faster per iteration, wider and deeper models converge in significantly fewer steps. Moreover, this acceleration in convergence typically outpaces the additional computational overhead of using larger models. Therefore, the most compute-efficient training strategy is to counterintuitively train extremely large models but stop after a small number of iterations. This leads to an apparent trade-off between the training efficiency of large Transformer models and the inference efficiency of small Transformer models. However, we show that large models are more robust to compression techniques such as quantization and pruning than small models. Consequently, one can get the best of both worlds: heavily compressed, large models achieve higher accuracy than lightly compressed, small models.

Molecular graph generation is a fundamental problem for drug discovery and has been attracting growing attention. The problem is challenging since it requires not only generating chemically valid molecular structures but also optimizing their chemical properties in the meantime. Inspired by the recent progress in deep generative models, in this paper we propose a flow-based autoregressive model for graph generation called GraphAF. GraphAF combines the advantages of both autoregressive and flow-based approaches and enjoys: (1) high model flexibility for data density estimation; (2) efficient parallel computation for training; (3) an iterative sampling process, which allows leveraging chemical domain knowledge for valency checking. Experimental results show that GraphAF is able to generate 68% chemically valid molecules even without chemical knowledge rules and 100% valid molecules with chemical rules. The training process of GraphAF is two times faster than the existing state-of-the-art approach GCPN. After fine-tuning the model for goal-directed property optimization with reinforcement learning, GraphAF achieves state-of-the-art performance on both chemical property optimization and constrained property optimization.

Background: Recently, an extensive amount of research has been focused on compressing and accelerating Deep Neural Networks (DNNs). So far, high compression rate algorithms required the entire training dataset, or its subset, for fine-tuning and low precision calibration process. However, this requirement is unacceptable when sensitive data is involved as in medical and biometric use-cases. Contributions: We present three methods for generating synthetic samples from trained models. Then, we demonstrate how these samples can be used to fine-tune or to calibrate quantized models with negligible accuracy degradation compared to the original training set --- without using any real data in the process. Furthermore, we suggest that our best performing method, leveraging intrinsic batch normalization layers' statistics of a trained model, can be used to evaluate data similarity. Our approach opens a path towards genuine data-free model compression, alleviating the need for training data during deployment.

Pre-trained deep neural network language models such as ELMo, GPT, BERT and XLNet have recently achieved state-of-the-art performance on a variety of language understanding tasks. However, their size makes them impractical for a number of scenarios, especially on mobile and edge devices. In particular, the input word embedding matrix accounts for a significant proportion of the model's memory footprint, due to the large input vocabulary and embedding dimensions. Knowledge distillation techniques have had success at compressing large neural network models, but they are ineffective at yielding student models with vocabularies different from the original teacher models. We introduce a novel knowledge distillation technique for training a student model with a significantly smaller vocabulary as well as lower embedding and hidden state dimensions. Specifically, we employ a dual-training mechanism that trains the teacher and student models simultaneously to obtain optimal word embeddings for the student vocabulary. We combine this approach with learning shared projection matrices that transfer layer-wise knowledge from the teacher model to the student model. Our method is able to compress the BERT_BASE model by more than 60x, with only a minor drop in downstream task metrics, resulting in a language model with a footprint of under 7MB. Experimental results also demonstrate higher compression efficiency and accuracy when compared with other state-of-the-art compression techniques.

Deep convolutional neural networks (CNNs) have recently achieved great success in many visual recognition tasks. However, existing deep neural network models are computationally expensive and memory intensive, hindering their deployment in devices with low memory resources or in applications with strict latency requirements. Therefore, a natural thought is to perform model compression and acceleration in deep networks without significantly decreasing the model performance. During the past few years, tremendous progress has been made in this area. In this paper, we survey the recent advanced techniques for compacting and accelerating CNNs model developed. These techniques are roughly categorized into four schemes: parameter pruning and sharing, low-rank factorization, transferred/compact convolutional filters, and knowledge distillation. Methods of parameter pruning and sharing will be described at the beginning, after that the other techniques will be introduced. For each scheme, we provide insightful analysis regarding the performance, related applications, advantages, and drawbacks etc. Then we will go through a few very recent additional successful methods, for example, dynamic capacity networks and stochastic depths networks. After that, we survey the evaluation matrix, the main datasets used for evaluating the model performance and recent benchmarking efforts. Finally, we conclude this paper, discuss remaining challenges and possible directions on this topic.

Recent works have highlighted the strengths of the Transformer architecture for dealing with sequence tasks. At the same time, neural architecture search has advanced to the point where it can outperform human-designed models. The goal of this work is to use architecture search to find a better Transformer architecture. We first construct a large search space inspired by the recent advances in feed-forward sequential models and then run evolutionary architecture search, seeding our initial population with the Transformer. To effectively run this search on the computationally expensive WMT 2014 English-German translation task, we develop the progressive dynamic hurdles method, which allows us to dynamically allocate more resources to more promising candidate models. The architecture found in our experiments - the Evolved Transformer - demonstrates consistent improvement over the Transformer on four well-established language tasks: WMT 2014 English-German, WMT 2014 English-French, WMT 2014 English-Czech and LM1B. At big model size, the Evolved Transformer is twice as efficient as the Transformer in FLOPS without loss in quality. At a much smaller - mobile-friendly - model size of ~7M parameters, the Evolved Transformer outperforms the Transformer by 0.7 BLEU on WMT'14 English-German.