arXiv subjects

Oriol Vinyals

Publications and source records attributed to Oriol Vinyals.

At least 91 records · Page 5Linked to original sources

arXiv2017

Machine learning prediction errors better than DFT accuracy

We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each regressor/representation/property combination is assessed using learning curves which report out-of-sample errors as a function of training set size with up to $\sim$117k distinct molecules. Molecular structures and properties at hybrid density functional theory (DFT) level of theory used for training and testing come from the QM9 database [Ramakrishnan et al, {\em Scientific Data} {\bf 1} 140022 (2014)] and include dipole moment, polarizability, HOMO/LUMO energies and gap, electronic spatial extent, zero point vibrational energy, enthalpies and free energies of atomization, heat capacity and the highest fundamental vibrational frequency. Various representations from the literature have been studied (Coulomb matrix, bag of bonds, BAML and ECFP4, molecular graphs (MG)), as well as newly developed distribution based variants including histograms of distances (HD), and angles (HDA/MARAD), and dihedrals (HDAD). Regressors include linear models (Bayesian ridge regression (BR) and linear regression with elastic net regularization (EN)), random forest (RF), kernel ridge regression (KRR) and two types of neural net works, graph convolutions (GC) and gated graph networks (GG). We present numerical evidence that ML model predictions deviate from DFT less than DFT deviates from experiment for all properties. Furthermore, our out-of-sample prediction errors with respect to hybrid DFT reference are on par with, or close to, chemical accuracy. Our findings suggest that ML models could be more accurate than hybrid DFT if explicitly electron correlated quantum (or experimental) data was available.

physics.chem-ph↗

arXiv2017

Metacontrol for Adaptive Imagination-Based Optimization

Many machine learning systems are built to solve the hardest examples of a particular task, which often makes them large and expensive to run---especially with respect to the easier examples, which might require much less computation. For an agent with a limited computational budget, this "one-size-fits-all" approach may result in the agent wasting valuable computation on easy examples, while not spending enough on hard examples. Rather than learning a single, fixed policy for solving all instances of a task, we introduce a metacontroller which learns to optimize a sequence of "imagined" internal simulations over predictive models of the world in order to construct a more informed, and more economical, solution. The metacontroller component is a model-free reinforcement learning agent, which decides both how many iterations of the optimization procedure to run, as well as which model to consult on each iteration. The models (which we call "experts") can be state transition models, action-value functions, or any other mechanism that provides information useful for solving the task, and can be learned on-policy or off-policy in parallel with the metacontroller. When the metacontroller, controller, and experts were trained with "interaction networks" (Battaglia et al., 2016) as expert models, our approach was able to solve a challenging decision-making problem under complex non-linear dynamics. The metacontroller learned to adapt the amount of computation it performed to the difficulty of the task, and learned how to choose which experts to consult by factoring in both their reliability and individual computational resource costs. This allowed the metacontroller to achieve a lower overall cost (task loss plus computational cost) than more traditional fixed policy approaches. These results demonstrate that our approach is a powerful framework for using rich forward models for efficient model-based reinforcement learning.

cs.LG↗

arXiv2017

Neural Episodic Control

Deep reinforcement learning methods attain super-human performance in a wide range of environments. Such methods are grossly inefficient, often taking orders of magnitudes more data than humans to achieve reasonable performance. We propose Neural Episodic Control: a deep reinforcement learning agent that is able to rapidly assimilate new experiences and act upon them. Our agent uses a semi-tabular representation of the value function: a buffer of past experience containing slowly changing state representations and rapidly updated estimates of the value function. We show across a wide range of environments that our agent learns significantly faster than other state-of-the-art, general purpose deep reinforcement learning agents.

cs.LG↗

arXiv2017

Understanding Synthetic Gradients and Decoupled Neural Interfaces

When training neural networks, the use of Synthetic Gradients (SG) allows layers or modules to be trained without update locking - without waiting for a true error gradient to be backpropagated - resulting in Decoupled Neural Interfaces (DNIs). This unlocked ability of being able to update parts of a neural network asynchronously and with only local information was demonstrated to work empirically in Jaderberg et al (2016). However, there has been very little demonstration of what changes DNIs and SGs impose from a functional, representational, and learning dynamics point of view. In this paper, we study DNIs through the use of synthetic gradients on feed-forward networks to better understand their behaviour and elucidate their effect on optimisation. We show that the incorporation of SGs does not affect the representational strength of the learning system for a neural network, and prove the convergence of the learning system for linear and deep linear models. On practical problems we investigate the mechanism by which synthetic gradient estimators approximate the true loss, and, surprisingly, how that leads to drastically different layer-wise representations. Finally, we also expose the relationship of using synthetic gradients to other error approximation techniques and find a unifying language for discussion and comparison.

cs.LG↗

arXiv2017

Understanding deep learning requires rethinking generalization

Despite their massive size, successful deep artificial neural networks can exhibit a remarkably small difference between training and test performance. Conventional wisdom attributes small generalization error either to properties of the model family, or to the regularization techniques used during training. Through extensive systematic experiments, we show how these traditional approaches fail to explain why large neural networks generalize well in practice. Specifically, our experiments establish that state-of-the-art convolutional networks for image classification trained with stochastic gradient methods easily fit a random labeling of the training data. This phenomenon is qualitatively unaffected by explicit regularization, and occurs even if we replace the true images by completely unstructured random noise. We corroborate these experimental findings with a theoretical construction showing that simple depth two neural networks already have perfect finite sample expressivity as soon as the number of parameters exceeds the number of data points as it usually does in practice. We interpret our experimental findings by comparison with traditional models.

cs.LG↗

arXiv2017

Lip Reading Sentences in the Wild

The goal of this work is to recognise phrases and sentences being spoken by a talking face, with or without the audio. Unlike previous works that have focussed on recognising a limited number of words or phrases, we tackle lip reading as an open-world problem - unconstrained natural language sentences, and in the wild videos. Our key contributions are: (1) a 'Watch, Listen, Attend and Spell' (WLAS) network that learns to transcribe videos of mouth motion to characters; (2) a curriculum learning strategy to accelerate training and to reduce overfitting; (3) a 'Lip Reading Sentences' (LRS) dataset for visual speech recognition, consisting of over 100,000 natural sentences from British television. The WLAS model trained on the LRS dataset surpasses the performance of all previous work on standard lip reading benchmark datasets, often by a significant margin. This lip reading performance beats a professional lip reader on videos from BBC television, and we also demonstrate that visual information helps to improve speech recognition performance even when the audio is available.

cs.CV↗

arXiv2017

Adversarial Evaluation of Dialogue Models

The recent application of RNN encoder-decoder models has resulted in substantial progress in fully data-driven dialogue systems, but evaluation remains a challenge. An adversarial loss could be a way to directly evaluate the extent to which generated dialogue responses sound like they came from a human. This could reduce the need for human evaluation, while more directly evaluating on a generative task. In this work, we investigate this idea by training an RNN to discriminate a dialogue model's samples from human-generated samples. Although we find some evidence this setup could be viable, we also note that many issues remain in its practical application. We discuss both aspects and conclude that future work is warranted.

cs.CL↗

arXiv2017

Connecting Generative Adversarial Networks and Actor-Critic Methods

Both generative adversarial networks (GAN) in unsupervised learning and actor-critic methods in reinforcement learning (RL) have gained a reputation for being difficult to optimize. Practitioners in both fields have amassed a large number of strategies to mitigate these instabilities and improve training. Here we show that GANs can be viewed as actor-critic methods in an environment where the actor cannot affect the reward. We review the strategies for stabilizing training for each class of models, both those that generalize between the two and those that are particular to that model. We also review a number of extensions to GANs and RL algorithms with even more complicated information flow. We hope that by highlighting this formal connection we will encourage both GAN and RL communities to develop general, scalable, and stable algorithms for multilevel optimization with deep networks, and to draw inspiration across communities.

cs.LG↗

arXiv2017

Pointer Networks

We introduce a new neural architecture to learn the conditional probability of an output sequence with elements that are discrete tokens corresponding to positions in an input sequence. Such problems cannot be trivially addressed by existent approaches such as sequence-to-sequence and Neural Turing Machines, because the number of target classes in each step of the output depends on the length of the input, which is variable. Problems such as sorting variable sized sequences, and various combinatorial optimization problems belong to this class. Our model solves the problem of variable size output dictionaries using a recently proposed mechanism of neural attention. It differs from the previous attention attempts in that, instead of using attention to blend hidden units of an encoder to a context vector at each decoder step, it uses attention as a pointer to select a member of the input sequence as the output. We call this architecture a Pointer Net (Ptr-Net). We show Ptr-Nets can be used to learn approximate solutions to three challenging geometric problems -- finding planar convex hulls, computing Delaunay triangulations, and the planar Travelling Salesman Problem -- using training examples alone. Ptr-Nets not only improve over sequence-to-sequence with input attention, but also allow us to generalize to variable size output dictionaries. We show that the learnt models generalize beyond the maximum lengths they were trained on. We hope our results on these tasks will encourage a broader exploration of neural learning for discrete problems.

stat.ML↗

arXiv2016

Google's Neural Machine Translation System: Bridging the Gap between Human and Machine Translation

Neural Machine Translation (NMT) is an end-to-end learning approach for automated translation, with the potential to overcome many of the weaknesses of conventional phrase-based translation systems. Unfortunately, NMT systems are known to be computationally expensive both in training and in translation inference. Also, most NMT systems have difficulty with rare words. These issues have hindered NMT's use in practical deployments and services, where both accuracy and speed are essential. In this work, we present GNMT, Google's Neural Machine Translation system, which attempts to address many of these issues. Our model consists of a deep LSTM network with 8 encoder and 8 decoder layers using attention and residual connections. To improve parallelism and therefore decrease training time, our attention mechanism connects the bottom layer of the decoder to the top layer of the encoder. To accelerate the final translation speed, we employ low-precision arithmetic during inference computations. To improve handling of rare words, we divide words into a limited set of common sub-word units ("wordpieces") for both input and output. This method provides a good balance between the flexibility of "character"-delimited models and the efficiency of "word"-delimited models, naturally handles translation of rare words, and ultimately improves the overall accuracy of the system. Our beam search technique employs a length-normalization procedure and uses a coverage penalty, which encourages generation of an output sentence that is most likely to cover all the words in the source sentence. On the WMT'14 English-to-French and English-to-German benchmarks, GNMT achieves competitive results to state-of-the-art. Using a human side-by-side evaluation on a set of isolated simple sentences, it reduces translation errors by an average of 60% compared to Google's phrase-based production system.

cs.CL↗

arXiv2016

Video Pixel Networks

We propose a probabilistic video model, the Video Pixel Network (VPN), that estimates the discrete joint distribution of the raw pixel values in a video. The model and the neural architecture reflect the time, space and color structure of video tensors and encode it as a four-dimensional dependency chain. The VPN approaches the best possible performance on the Moving MNIST benchmark, a leap over the previous state of the art, and the generated videos show only minor deviations from the ground truth. The VPN also produces detailed samples on the action-conditional Robotic Pushing benchmark and generalizes to the motion of novel objects.

cs.CV↗

arXiv2016

Show and Tell: Lessons learned from the 2015 MSCOCO Image Captioning Challenge

Automatically describing the content of an image is a fundamental problem in artificial intelligence that connects computer vision and natural language processing. In this paper, we present a generative model based on a deep recurrent architecture that combines recent advances in computer vision and machine translation and that can be used to generate natural sentences describing an image. The model is trained to maximize the likelihood of the target description sentence given the training image. Experiments on several datasets show the accuracy of the model and the fluency of the language it learns solely from image descriptions. Our model is often quite accurate, which we verify both qualitatively and quantitatively. Finally, given the recent surge of interest in this task, a competition was organized in 2015 using the newly released COCO dataset. We describe and analyze the various improvements we applied to our own baseline and show the resulting performance in the competition, which we won ex-aequo with a team from Microsoft Research, and provide an open source implementation in TensorFlow.

cs.CV↗

arXiv2016

WaveNet: A Generative Model for Raw Audio

This paper introduces WaveNet, a deep neural network for generating raw audio waveforms. The model is fully probabilistic and autoregressive, with the predictive distribution for each audio sample conditioned on all previous ones; nonetheless we show that it can be efficiently trained on data with tens of thousands of samples per second of audio. When applied to text-to-speech, it yields state-of-the-art performance, with human listeners rating it as significantly more natural sounding than the best parametric and concatenative systems for both English and Mandarin. A single WaveNet can capture the characteristics of many different speakers with equal fidelity, and can switch between them by conditioning on the speaker identity. When trained to model music, we find that it generates novel and often highly realistic musical fragments. We also show that it can be employed as a discriminative model, returning promising results for phoneme recognition.

cs.SD↗

arXiv2016

A Neural Transducer

Sequence-to-sequence models have achieved impressive results on various tasks. However, they are unsuitable for tasks that require incremental predictions to be made as more data arrives or tasks that have long input sequences and output sequences. This is because they generate an output sequence conditioned on an entire input sequence. In this paper, we present a Neural Transducer that can make incremental predictions as more input arrives, without redoing the entire computation. Unlike sequence-to-sequence models, the Neural Transducer computes the next-step distribution conditioned on the partially observed input sequence and the partially generated sequence. At each time step, the transducer can decide to emit zero to many output symbols. The data can be processed using an encoder and presented as input to the transducer. The discrete decision to emit a symbol at every time step makes it difficult to learn with conventional backpropagation. It is however possible to train the transducer by using a dynamic programming algorithm to generate target discrete decisions. Our experiments show that the Neural Transducer works well in settings where it is required to produce output predictions as data come in. We also find that the Neural Transducer performs well for long sequences even when attention mechanisms are not used.

cs.LG↗

arXiv2016

Conditional Image Generation with PixelCNN Decoders

This work explores conditional image generation with a new image density model based on the PixelCNN architecture. The model can be conditioned on any vector, including descriptive labels or tags, or latent embeddings created by other networks. When conditioned on class labels from the ImageNet database, the model is able to generate diverse, realistic scenes representing distinct animals, objects, landscapes and structures. When conditioned on an embedding produced by a convolutional network given a single image of an unseen face, it generates a variety of new portraits of the same person with different facial expressions, poses and lighting conditions. We also show that conditional PixelCNN can serve as a powerful decoder in an image autoencoder. Additionally, the gated convolutional layers in the proposed model improve the log-likelihood of PixelCNN to match the state-of-the-art performance of PixelRNN on ImageNet, with greatly reduced computational cost.

cs.CV↗

arXiv2016

Strategic Attentive Writer for Learning Macro-Actions

We present a novel deep recurrent neural network architecture that learns to build implicit plans in an end-to-end manner by purely interacting with an environment in reinforcement learning setting. The network builds an internal plan, which is continuously updated upon observation of the next input from the environment. It can also partition this internal representation into contiguous sub- sequences by learning for how long the plan can be committed to - i.e. followed without re-planing. Combining these properties, the proposed model, dubbed STRategic Attentive Writer (STRAW) can learn high-level, temporally abstracted macro- actions of varying lengths that are solely learnt from data without any prior information. These macro-actions enable both structured exploration and economic computation. We experimentally demonstrate that STRAW delivers strong improvements on several ATARI games by employing temporally extended planning strategies (e.g. Ms. Pacman and Frostbite). It is at the same time a general algorithm that can be applied on any sequence data. To that end, we also show that when trained on text prediction task, STRAW naturally predicts frequent n-grams (instead of macro-actions), demonstrating the generality of the approach.

cs.AI↗

arXiv2016

Contextual LSTM (CLSTM) models for Large scale NLP tasks

Documents exhibit sequential structure at multiple levels of abstraction (e.g., sentences, paragraphs, sections). These abstractions constitute a natural hierarchy for representing the context in which to infer the meaning of words and larger fragments of text. In this paper, we present CLSTM (Contextual LSTM), an extension of the recurrent neural network LSTM (Long-Short Term Memory) model, where we incorporate contextual features (e.g., topics) into the model. We evaluate CLSTM on three specific NLP tasks: word prediction, next sentence selection, and sentence topic prediction. Results from experiments run on two corpora, English documents in Wikipedia and a subset of articles from a recent snapshot of English Google News, indicate that using both words and topics as features improves performance of the CLSTM models over baseline LSTM models for these tasks. For example on the next sentence selection task, we get relative accuracy improvements of 21% for the Wikipedia dataset and 18% for the Google News dataset. This clearly demonstrates the significant benefit of using context appropriately in natural language (NL) tasks. This has implications for a wide variety of NL applications like question answering, sentence completion, paraphrase generation, and next utterance prediction in dialog systems.

cs.CL↗

arXiv2016

Generating Sentences from a Continuous Space

The standard recurrent neural network language model (RNNLM) generates sentences one word at a time and does not work from an explicit global sentence representation. In this work, we introduce and study an RNN-based variational autoencoder generative model that incorporates distributed latent representations of entire sentences. This factorization allows it to explicitly model holistic properties of sentences such as style, topic, and high-level syntactic features. Samples from the prior over these sentence representations remarkably produce diverse and well-formed sentences through simple deterministic decoding. By examining paths through this latent space, we are able to generate coherent novel sentences that interpolate between known sentences. We present techniques for solving the difficult learning problem presented by this model, demonstrate its effectiveness in imputing missing words, explore many interesting properties of the model's latent sentence space, and present negative results on the use of the model in language modeling.

cs.LG↗