Models, code, and papers for "Peter W":

The diagnosis of Alzheimer's disease (AD) in routine clinical practice is most commonly based on subjective clinical interpretations. Quantitative electroencephalography (QEEG) measures have been shown to reflect neurodegenerative processes in AD and might qualify as affordable and thereby widely available markers to facilitate the objectivization of AD assessment. Here, we present a novel framework combining Riemannian tangent space mapping and elastic net regression for the development of brain atrophy markers. While most AD QEEG studies are based on small sample sizes and psychological test scores as outcome measures, here we train and test our models using data of one of the largest prospective EEG AD trials ever conducted, including MRI biomarkers of brain atrophy.

We present a fully nonparametric method to estimate the value function, via simulation, in the context of expected infinite-horizon discounted rewards for Markov chains. Estimating such value functions plays an important role in approximate dynamic programming and applied probability in general. We incorporate "soft information" into the estimation algorithm, such as knowledge of convexity, monotonicity, or Lipchitz constants. In the presence of such information, a nonparametric estimator for the value function can be computed that is provably consistent as the simulated time horizon tends to infinity. As an application, we implement our method on price tolling agreement contracts in energy markets.

Low bit-width weights and activations are an effective way of combating the increasing need for both memory and compute power of Deep Neural Networks. In this work, we present a probabilistic training method for Neural Network with both binary weights and activations, called BLRNet. By embracing stochasticity during training, we circumvent the need to approximate the gradient of non-differentiable functions such as sign(), while still obtaining a fully Binary Neural Network at test time. Moreover, it allows for anytime ensemble predictions for improved performance and uncertainty estimates by sampling from the weight distribution. Since all operations in a layer of the BLRNet operate on random variables, we introduce stochastic versions of Batch Normalization and max pooling, which transfer well to a deterministic network at test time. We evaluate the BLRNet on multiple standardized benchmarks.

Automated writing evaluation (AWE) has been shown to be an effective mechanism for quickly providing feedback to students. It has already seen wide adoption in enterprise-scale applications and is starting to be adopted in large-scale contexts. Training an AWE model has historically required a single batch of several hundred writing examples and human scores for each of them. This requirement limits large-scale adoption of AWE since human-scoring essays is costly. Here we evaluate algorithms for ensuring that AWE models are consistently trained using the most informative essays. Our results show how to minimize training set sizes while maximizing predictive performance, thereby reducing cost without unduly sacrificing accuracy. We conclude with a discussion of how to integrate this approach into large-scale AWE systems.

This technical report is the union of two contributions to the discussion of the Read Paper "Riemann manifold Langevin and Hamiltonian Monte Carlo methods" by B. Calderhead and M. Girolami, presented in front of the Royal Statistical Society on October 13th 2010 and to appear in the Journal of the Royal Statistical Society Series B. The first comment establishes a parallel and possible interactions with Adaptive Monte Carlo methods. The second comment exposes a detailed study of Riemannian Manifold Hamiltonian Monte Carlo (RMHMC) for a weakly identifiable model presenting a strong ridge in its geometry.

The driving force behind the recent success of LSTMs has been their ability to learn complex and non-linear relationships. Consequently, our inability to describe these relationships has led to LSTMs being characterized as black boxes. To this end, we introduce contextual decomposition (CD), an interpretation algorithm for analysing individual predictions made by standard LSTMs, without any changes to the underlying model. By decomposing the output of a LSTM, CD captures the contributions of combinations of words or variables to the final prediction of an LSTM. On the task of sentiment analysis with the Yelp and SST data sets, we show that CD is able to reliably identify words and phrases of contrasting sentiment, and how they are combined to yield the LSTM's final prediction. Using the phrase-level labels in SST, we also demonstrate that CD is able to successfully extract positive and negative negations from an LSTM, something which has not previously been done.

Causal inference relies on the structure of a graph, often a directed acyclic graph (DAG). Different graphs may result in different causal inference statements and different intervention distributions. To quantify such differences, we propose a (pre-) distance between DAGs, the structural intervention distance (SID). The SID is based on a graphical criterion only and quantifies the closeness between two DAGs in terms of their corresponding causal inference statements. It is therefore well-suited for evaluating graphs that are used for computing interventions. Instead of DAGs it is also possible to compare CPDAGs, completed partially directed acyclic graphs that represent Markov equivalence classes. Since it differs significantly from the popular Structural Hamming Distance (SHD), the SID constitutes a valuable additional measure. We discuss properties of this distance and provide an efficient implementation with software code available on the first author's homepage (an R package is under construction).

We consider structural equation models in which variables can be written as a function of their parents and noise terms, which are assumed to be jointly independent. Corresponding to each structural equation model, there is a directed acyclic graph describing the relationships between the variables. In Gaussian structural equation models with linear functions, the graph can be identified from the joint distribution only up to Markov equivalence classes, assuming faithfulness. In this work, we prove full identifiability if all noise variables have the same variances: the directed acyclic graph can be recovered from the joint Gaussian distribution. Our result has direct implications for causal inference: if the data follow a Gaussian structural equation model with equal error variances and assuming that all variables are observed, the causal structure can be inferred from observational data only. We propose a statistical method and an algorithm that exploit our theoretical findings.

We develop a novel advanced Particle Markov chain Monte Carlo algorithm that is capable of sampling from the posterior distribution of non-linear state space models for both the unobserved latent states and the unknown model parameters. We apply this novel methodology to five population growth models, including models with strong and weak Allee effects, and test if it can efficiently sample from the complex likelihood surface that is often associated with these models. Utilising real and also synthetically generated data sets we examine the extent to which observation noise and process error may frustrate efforts to choose between these models. Our novel algorithm involves an Adaptive Metropolis proposal combined with an SIR Particle MCMC algorithm (AdPMCMC). We show that the AdPMCMC algorithm samples complex, high-dimensional spaces efficiently, and is therefore superior to standard Gibbs or Metropolis Hastings algorithms that are known to converge very slowly when applied to the non-linear state space ecological models considered in this paper. Additionally, we show how the AdPMCMC algorithm can be used to recursively estimate the Bayesian Cram\'er-Rao Lower Bound of Tichavsk\'y (1998). We derive expressions for these Cram\'er-Rao Bounds and estimate them for the models considered. Our results demonstrate a number of important features of common population growth models, most notably their multi-modal posterior surfaces and dependence between the static and dynamic parameters. We conclude by sampling from the posterior distribution of each of the models, and use Bayes factors to highlight how observation noise significantly diminishes our ability to select among some of the models, particularly those that are designed to reproduce an Allee effect.

In this paper, we address the problem of setting the tap positions of voltage regulation transformers---also referred to as the load tap changers (LTCs)---in radial power distribution systems under uncertain load dynamics. The objective is to find a policy that can determine the optimal tap positions that minimize the voltage deviation across the system, based only on the voltage magnitude measurements and the topology information. To this end, we formulate this problem as a Markov decision process (MDP), and propose a batch reinforcement learning (RL) algorithm to solve it. By taking advantage of a linearized power flow model, we propose an effective algorithm to estimate the voltage magnitudes under different tap settings, which allows the RL algorithm to explore the state and action space freely offline without impacting the real power system. To circumvent the "curse of dimensionality" resulted from the large state and action space, we propose a least squares policy iteration based sequential learning algorithm to learn an action value function for each LTC, based on which the optimal tap positions can be directly determined. Numerical simulations on the IEEE 13-bus and 123-bus distribution test feeders validated the effectiveness of the proposed algorithm.

Over the past few decades, the amount of scientific articles and technical literature has increased exponentially in size. Consequently, there is a great need for systems that can ingest these documents at scale and make the contained knowledge discoverable. Unfortunately, both the format of these documents (e.g. the PDF format or bitmap images) as well as the presentation of the data (e.g. complex tables) make the extraction of qualitative and quantitive data extremely challenging. In this paper, we present a modular, cloud-based platform to ingest documents at scale. This platform, called the Corpus Conversion Service (CCS), implements a pipeline which allows users to parse and annotate documents (i.e. collect ground-truth), train machine-learning classification algorithms and ultimately convert any type of PDF or bitmap-documents to a structured content representation format. We will show that each of the modules is scalable due to an asynchronous microservice architecture and can therefore handle massive amounts of documents. Furthermore, we will show that our capability to gather ground-truth is accelerated by machine-learning algorithms by at least one order of magnitude. This allows us to both gather large amounts of ground-truth in very little time and obtain very good precision/recall metrics in the range of 99\% with regard to content conversion to structured output. The CCS platform is currently deployed on IBM internal infrastructure and serving more than 250 active users for knowledge-engineering project engagements.

Over the past few decades, the amount of scientific articles and technical literature has increased exponentially in size. Consequently, there is a great need for systems that can ingest these documents at scale and make their content discoverable. Unfortunately, both the format of these documents (e.g. the PDF format or bitmap images) as well as the presentation of the data (e.g. complex tables) make the extraction of qualitative and quantitive data extremely challenging. We present a platform to ingest documents at scale which is powered by Machine Learning techniques and allows the user to train custom models on document collections. We show precision/recall results greater than 97% with regard to conversion to structured formats, as well as scaling evidence for each of the microservices constituting the platform.

Neural networks trained with backpropagation often struggle to identify classes that have been observed a small number of times. In applications where most class labels are rare, such as language modelling, this can become a performance bottleneck. One potential remedy is to augment the network with a fast-learning non-parametric model which stores recent activations and class labels into an external memory. We explore a simplified architecture where we treat a subset of the model parameters as fast memory stores. This can help retain information over longer time intervals than a traditional memory, and does not require additional space or compute. In the case of image classification, we display faster binding of novel classes on an Omniglot image curriculum task. We also show improved performance for word-based language models on news reports (GigaWord), books (Project Gutenberg) and Wikipedia articles (WikiText-103) --- the latter achieving a state-of-the-art perplexity of 29.2.

Polygon meshes are an efficient representation of 3D geometry, and are of central importance in computer graphics, robotics and games development. Existing learning-based approaches have avoided the challenges of working with 3D meshes, instead using alternative object representations that are more compatible with neural architectures and training approaches. We present an approach which models the mesh directly, predicting mesh vertices and faces sequentially using a Transformer-based architecture. Our model can condition on a range of inputs, including object classes, voxels, and images, and because the model is probabilistic it can produce samples that capture uncertainty in ambiguous scenarios. We show that the model is capable of producing high-quality, usable meshes, and establish log-likelihood benchmarks for the mesh-modelling task. We also evaluate the conditional models on surface reconstruction metrics against alternative methods, and demonstrate competitive performance despite not training directly on this task.

In the space of only a few years, deep generative modeling has revolutionized how we think of artificial creativity, yielding autonomous systems which produce original images, music, and text. Inspired by these successes, researchers are now applying deep generative modeling techniques to the generation and optimization of molecules - in our review we found 45 papers on the subject published in the past two years. These works point to a future where such systems will be used to generate lead molecules, greatly reducing resources spent downstream synthesizing and characterizing bad leads in the lab. In this review we survey the increasingly complex landscape of models and representation schemes that have been proposed. The four classes of techniques we describe are recursive neural networks, autoencoders, generative adversarial networks, and reinforcement learning. After first discussing some of the mathematical fundamentals of each technique, we draw high level connections and comparisons with other techniques and expose the pros and cons of each. Several important high level themes emerge as a result of this work, including the shift away from the SMILES string representation of molecules towards more sophisticated representations such as graph grammars and 3D representations, the importance of reward function design, the need for better standards for benchmarking and testing, and the benefits of adversarial training and reinforcement learning over maximum likelihood based training.

Due to its high computational speed and accuracy compared to ab-initio quantum chemistry and forcefield modeling, the prediction of molecular properties using machine learning has received great attention in the fields of materials design and drug discovery. A main ingredient required for machine learning is a training dataset consisting of molecular features\textemdash for example fingerprint bits, chemical descriptors, etc. that adequately characterize the corresponding molecules. However, choosing features for any application is highly non-trivial. No "universal" method for feature selection exists. In this work, we propose a data fusion framework that uses Independent Vector Analysis to exploit underlying complementary information contained in different molecular featurization methods, bringing us a step closer to automated feature generation. Our approach takes an arbitrary number of individual feature vectors and automatically generates a single, compact (low dimensional) set of molecular features that can be used to enhance the prediction performance of regression models. At the same time our methodology retains the possibility of interpreting the generated features to discover relationships between molecular structures and properties. We demonstrate this on the QM7b dataset for the prediction of several properties such as atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity, and excitation energies. In addition, we show how our method helps improve the prediction of experimental binding affinities for a set of human BACE-1 inhibitors. To encourage more widespread use of IVA we have developed the PyIVA Python package, an open source code which is available for download on Github.

The effectiveness of Convolutional Neural Networks stems in large part from their ability to exploit the translation invariance that is inherent in many learning problems. Recently, it was shown that CNNs can exploit other invariances, such as rotation invariance, by using group convolutions instead of planar convolutions. However, for reasons of performance and ease of implementation, it has been necessary to limit the group convolution to transformations that can be applied to the filters without interpolation. Thus, for images with square pixels, only integer translations, rotations by multiples of 90 degrees, and reflections are admissible. Whereas the square tiling provides a 4-fold rotational symmetry, a hexagonal tiling of the plane has a 6-fold rotational symmetry. In this paper we show how one can efficiently implement planar convolution and group convolution over hexagonal lattices, by re-using existing highly optimized convolution routines. We find that, due to the reduced anisotropy of hexagonal filters, planar HexaConv provides better accuracy than planar convolution with square filters, given a fixed parameter budget. Furthermore, we find that the increased degree of symmetry of the hexagonal grid increases the effectiveness of group convolutions, by allowing for more parameter sharing. We show that our method significantly outperforms conventional CNNs on the AID aerial scene classification dataset, even outperforming ImageNet pre-trained models.

The Gaussian process state space model (GPSSM) is a non-linear dynamical system, where unknown transition and/or measurement mappings are described by GPs. Most research in GPSSMs has focussed on the state estimation problem, i.e., computing a posterior of the latent state given the model. However, the key challenge in GPSSMs has not been satisfactorily addressed yet: system identification, i.e., learning the model. To address this challenge, we impose a structured Gaussian variational posterior distribution over the latent states, which is parameterised by a recognition model in the form of a bi-directional recurrent neural network. Inference with this structure allows us to recover a posterior smoothed over sequences of data. We provide a practical algorithm for efficiently computing a lower bound on the marginal likelihood using the reparameterisation trick. This further allows for the use of arbitrary kernels within the GPSSM. We demonstrate that the learnt GPSSM can efficiently generate plausible future trajectories of the identified system after only observing a small number of episodes from the true system.

Reasoning about objects, relations, and physics is central to human intelligence, and a key goal of artificial intelligence. Here we introduce the interaction network, a model which can reason about how objects in complex systems interact, supporting dynamical predictions, as well as inferences about the abstract properties of the system. Our model takes graphs as input, performs object- and relation-centric reasoning in a way that is analogous to a simulation, and is implemented using deep neural networks. We evaluate its ability to reason about several challenging physical domains: n-body problems, rigid-body collision, and non-rigid dynamics. Our results show it can be trained to accurately simulate the physical trajectories of dozens of objects over thousands of time steps, estimate abstract quantities such as energy, and generalize automatically to systems with different numbers and configurations of objects and relations. Our interaction network implementation is the first general-purpose, learnable physics engine, and a powerful general framework for reasoning about object and relations in a wide variety of complex real-world domains.

Lossless compression methods shorten the expected representation size of data without loss of information, using a statistical model. Flow-based models are attractive in this setting because they admit exact likelihood optimization, which is equivalent to minimizing the expected number of bits per message. However, conventional flows assume continuous data, which may lead to reconstruction errors when quantized for compression. For that reason, we introduce a flow-based generative model for ordinal discrete data called Integer Discrete Flow (IDF): a bijective integer map that can learn rich transformations on high-dimensional data. As building blocks for IDFs, we introduce a flexible transformation layer called integer discrete coupling. Our experiments show that IDFs are competitive with other flow-based generative models. Furthermore, we demonstrate that IDF based compression achieves state-of-the-art lossless compression rates on CIFAR10, ImageNet32, and ImageNet64. To the best of our knowledge, this is the first lossless compression method that uses invertible neural networks.