Relational dynamic memory networks

Neural networks excel in detecting regular patterns but are less successful in representing and manipulating complex data structures, possibly due to the lack of an external memory. This has led to the recent development of a new line of architectures known as Memory-Augmented Neural Networks (MANNs), each of which consists of a neural network that interacts with an external memory matrix. However, this RAM-like memory matrix is unstructured and thus does not naturally encode structured objects. Here we design a new MANN dubbed Relational Dynamic Memory Network (RMDN) to bridge the gap. Like existing MANNs, RMDN has a neural controller but its memory is structured as multi-relational graphs. RMDN uses the memory to represent and manipulate graph-structured data in response to query; and as a neural network, RMDN is trainable from labeled data. Thus RMDN learns to answer queries about a set of graph-structured objects without explicit programming. We evaluate the capability of RMDN on several important prediction problems, including software vulnerability, molecular bioactivity and chemical-chemical interaction. Results demonstrate the efficacy of the proposed model.

Graph Memory Networks for Molecular Activity Prediction

Molecular activity prediction is critical in drug design. Machine learning techniques such as kernel methods and random forests have been successful for this task. These models require fixed-size feature vectors as input while the molecules are variable in size and structure. As a result, fixed-size fingerprint representation is poor in handling substructures for large molecules. In addition, molecular activity tests, or a so-called BioAssays, are relatively small in the number of tested molecules due to its complexity. Here we approach the problem through deep neural networks as they are flexible in modeling structured data such as grids, sequences and graphs. We train multiple BioAssays using a multi-task learning framework, which combines information from multiple sources to improve the performance of prediction, especially on small datasets. We propose Graph Memory Network (GraphMem), a memory-augmented neural network to model the graph structure in molecules. GraphMem consists of a recurrent controller coupled with an external memory whose cells dynamically interact and change through a multi-hop reasoning process. Applied to the molecules, the dynamic interactions enable an iterative refinement of the representation of molecular graphs with multiple bond types. GraphMem is capable of jointly training on multiple datasets by using a specific-task query fed to the controller as an input. We demonstrate the effectiveness of the proposed model for separately and jointly training on more than 100K measurements, spanning across 9 BioAssay activity tests.

Graph Classification via Deep Learning with Virtual Nodes

Learning representation for graph classification turns a variable-size graph into a fixed-size vector (or matrix). Such a representation works nicely with algebraic manipulations. Here we introduce a simple method to augment an attributed graph with a virtual node that is bidirectionally connected to all existing nodes. The virtual node represents the latent aspects of the graph, which are not immediately available from the attributes and local connectivity structures. The expanded graph is then put through any node representation method. The representation of the virtual node is then the representation of the entire graph. In this paper, we use the recently introduced Column Network for the expanded graph, resulting in a new end-to-end graph classification model dubbed Virtual Column Network (VCN). The model is validated on two tasks: (i) predicting bio-activity of chemical compounds, and (ii) finding software vulnerability from source code. Results demonstrate that VCN is competitive against well-established rivals.

DeepCare: A Deep Dynamic Memory Model for Predictive Medicine

Personalized predictive medicine necessitates the modeling of patient illness and care processes, which inherently have long-term temporal dependencies. Healthcare observations, recorded in electronic medical records, are episodic and irregular in time. We introduce DeepCare, an end-to-end deep dynamic neural network that reads medical records, stores previous illness history, infers current illness states and predicts future medical outcomes. At the data level, DeepCare represents care episodes as vectors in space, models patient health state trajectories through explicit memory of historical records. Built on Long Short-Term Memory (LSTM), DeepCare introduces time parameterizations to handle irregular timed events by moderating the forgetting and consolidation of memory cells. DeepCare also incorporates medical interventions that change the course of illness and shape future medical risk. Moving up to the health state level, historical and present health states are then aggregated through multiscale temporal pooling, before passing through a neural network that estimates future outcomes. We demonstrate the efficacy of DeepCare for disease progression modeling, intervention recommendation, and future risk prediction. On two important cohorts with heavy social and economic burden -- diabetes and mental health -- the results show improved modeling and risk prediction accuracy.

One Size Fits Many: Column Bundle for Multi-X Learning

Much recent machine learning research has been directed towards leveraging shared statistics among labels, instances and data views, commonly referred to as multi-label, multi-instance and multi-view learning. The underlying premises are that there exist correlations among input parts and among output targets, and the predictive performance would increase when the correlations are incorporated. In this paper, we propose Column Bundle (CLB), a novel deep neural network for capturing the shared statistics in data. CLB is generic that the same architecture can be applied for various types of shared statistics by changing only input and output handling. CLB is capable of scaling to thousands of input parts and output labels by avoiding explicit modeling of pairwise relations. We evaluate CLB on different types of data: (a) multi-label, (b) multi-view, (c) multi-view/multi-label and (d) multi-instance. CLB demonstrates a comparable and competitive performance in all datasets against state-of-the-art methods designed specifically for each type.

Column Networks for Collective Classification

Relational learning deals with data that are characterized by relational structures. An important task is collective classification, which is to jointly classify networked objects. While it holds a great promise to produce a better accuracy than non-collective classifiers, collective classification is computational challenging and has not leveraged on the recent breakthroughs of deep learning. We present Column Network (CLN), a novel deep learning model for collective classification in multi-relational domains. CLN has many desirable theoretical properties: (i) it encodes multi-relations between any two instances; (ii) it is deep and compact, allowing complex functions to be approximated at the network level with a small set of free parameters; (iii) local and relational features are learned simultaneously; (iv) long-range, higher-order dependencies between instances are supported naturally; and (v) crucially, learning and inference are efficient, linear in the size of the network and the number of relations. We evaluate CLN on multiple real-world applications: (a) delay prediction in software projects, (b) PubMed Diabetes publication classification and (c) film genre classification. In all applications, CLN demonstrates a higher accuracy than state-of-the-art rivals.

A deep learning model for estimating story points

Although there has been substantial research in software analytics for effort estimation in traditional software projects, little work has been done for estimation in agile projects, especially estimating user stories or issues. Story points are the most common unit of measure used for estimating the effort involved in implementing a user story or resolving an issue. In this paper, we offer for the \emph{first} time a comprehensive dataset for story points-based estimation that contains 23,313 issues from 16 open source projects. We also propose a prediction model for estimating story points based on a novel combination of two powerful deep learning architectures: long short-term memory and recurrent highway network. Our prediction system is \emph{end-to-end} trainable from raw input data to prediction outcomes without any manual feature engineering. An empirical evaluation demonstrates that our approach consistently outperforms three common effort estimation baselines and two alternatives in both Mean Absolute Error and the Standardized Accuracy.

Faster Training of Very Deep Networks Via p-Norm Gates

A major contributing factor to the recent advances in deep neural networks is structural units that let sensory information and gradients to propagate easily. Gating is one such structure that acts as a flow control. Gates are employed in many recent state-of-the-art recurrent models such as LSTM and GRU, and feedforward models such as Residual Nets and Highway Networks. This enables learning in very deep networks with hundred layers and helps achieve record-breaking results in vision (e.g., ImageNet with Residual Nets) and NLP (e.g., machine translation with GRU). However, there is limited work in analysing the role of gating in the learning process. In this paper, we propose a flexible $p$-norm gating scheme, which allows user-controllable flow and as a consequence, improve the learning speed. This scheme subsumes other existing gating schemes, including those in GRU, Highway Networks and Residual Nets as special cases. Experiments on large sequence and vector datasets demonstrate that the proposed gating scheme helps improve the learning speed significantly without extra overhead.

A deep language model for software code

Existing language models such as n-grams for software code often fail to capture a long context where dependent code elements scatter far apart. In this paper, we propose a novel approach to build a language model for software code to address this particular issue. Our language model, partly inspired by human memory, is built upon the powerful deep learning-based Long Short Term Memory architecture that is capable of learning long-term dependencies which occur frequently in software code. Results from our intrinsic evaluation on a corpus of Java projects have demonstrated the effectiveness of our language model. This work contributes to realizing our vision for DeepSoft, an end-to-end, generic deep learning-based framework for modeling software and its development process.