arXiv subjects

Kien Do

Publications and source records attributed to Kien Do.

42 records · Page 3Linked to original sources

arXiv2018

Graph Transformation Policy Network for Chemical Reaction Prediction

We address a fundamental problem in chemistry known as chemical reaction product prediction. Our main insight is that the input reactant and reagent molecules can be jointly represented as a graph, and the process of generating product molecules from reactant molecules can be formulated as a sequence of graph transformations. To this end, we propose Graph Transformation Policy Network (GTPN) -- a novel generic method that combines the strengths of graph neural networks and reinforcement learning to learn the reactions directly from data with minimal chemical knowledge. Compared to previous methods, GTPN has some appealing properties such as: end-to-end learning, and making no assumption about the length or the order of graph transformations. In order to guide model search through the complex discrete space of sets of bond changes effectively, we extend the standard policy gradient loss by adding useful constraints. Evaluation results show that GTPN improves the top-1 accuracy over the current state-of-the-art method by about 3% on the large USPTO dataset. Our model's performances and prediction errors are also analyzed carefully in the paper.

cs.NE↗

arXiv2018

Attentional Multilabel Learning over Graphs: A Message Passing Approach

We address a largely open problem of multilabel classification over graphs. Unlike traditional vector input, a graph has rich variable-size substructures which are related to the labels in some ways. We believe that uncovering these relations might hold the key to classification performance and explainability. We introduce GAML (Graph Attentional Multi-Label learning), a novel graph neural network that can handle this problem effectively. GAML regards labels as auxiliary nodes and models them in conjunction with the input graph. By applying message passing and attention mechanisms to both the label nodes and the input nodes iteratively, GAML can capture the relations between the labels and the input subgraphs at various resolution scales. Moreover, our model can take advantage of explicit label dependencies. It also scales linearly with the number of labels and graph size thanks to our proposed hierarchical attention. We evaluate GAML on an extensive set of experiments with both graph-structured inputs and classical unstructured inputs. The results show that GAML significantly outperforms other competing methods. Importantly, GAML enables intuitive visualizations for better understanding of the label-substructure relations and explanation of the model behaviors.

cs.LG↗

arXiv2018

Learning Deep Matrix Representations

We present a new distributed representation in deep neural nets wherein the information is represented in native form as a matrix. This differs from current neural architectures that rely on vector representations. We consider matrices as central to the architecture and they compose the input, hidden and output layers. The model representation is more compact and elegant -- the number of parameters grows only with the largest dimension of the incoming layer rather than the number of hidden units. We derive several new deep networks: (i) feed-forward nets that map an input matrix into an output matrix, (ii) recurrent nets which map a sequence of input matrices into a sequence of output matrices. We also reinterpret existing models for (iii) memory-augmented networks and (iv) graphs using matrix notations. For graphs we demonstrate how the new notations lead to simple but effective extensions with multiple attentions. Extensive experiments on handwritten digits recognition, face reconstruction, sequence to sequence learning, EEG classification, and graph-based node classification demonstrate the efficacy and compactness of the matrix architectures.

cs.LG↗

arXiv2018

Knowledge Graph Embedding with Multiple Relation Projections

Knowledge graphs contain rich relational structures of the world, and thus complement data-driven machine learning in heterogeneous data. One of the most effective methods in representing knowledge graphs is to embed symbolic relations and entities into continuous spaces, where relations are approximately linear translation between projected images of entities in the relation space. However, state-of-the-art relation projection methods such as TransR, TransD or TransSparse do not model the correlation between relations, and thus are not scalable to complex knowledge graphs with thousands of relations, both in computational demand and in statistical robustness. To this end we introduce TransF, a novel translation-based method which mitigates the burden of relation projection by explicitly modeling the basis subspaces of projection matrices. As a result, TransF is far more light weight than the existing projection methods, and is robust when facing a high number of relations. Experimental results on the canonical link prediction task show that our proposed model outperforms competing rivals by a large margin and achieves state-of-the-art performance. Especially, TransF improves by 9%/5% in the head/tail entity prediction task for N-to-1/1-to-N relations over the best performing translation-based method.

cs.AI↗

arXiv2016

Multilevel Anomaly Detection for Mixed Data

Anomalies are those deviating from the norm. Unsupervised anomaly detection often translates to identifying low density regions. Major problems arise when data is high-dimensional and mixed of discrete and continuous attributes. We propose MIXMAD, which stands for MIXed data Multilevel Anomaly Detection, an ensemble method that estimates the sparse regions across multiple levels of abstraction of mixed data. The hypothesis is for domains where multiple data abstractions exist, a data point may be anomalous with respect to the raw representation or more abstract representations. To this end, our method sequentially constructs an ensemble of Deep Belief Nets (DBNs) with varying depths. Each DBN is an energy-based detector at a predefined abstraction level. At the bottom level of each DBN, there is a Mixed-variate Restricted Boltzmann Machine that models the density of mixed data. Predictions across the ensemble are finally combined via rank aggregation. The proposed MIXMAD is evaluated on high-dimensional realworld datasets of different characteristics. The results demonstrate that for anomaly detection, (a) multilevel abstraction of high-dimensional and mixed data is a sensible strategy, and (b) empirically, MIXMAD is superior to popular unsupervised detection methods for both homogeneous and mixed data.

cs.LG↗

arXiv2016

Outlier Detection on Mixed-Type Data: An Energy-based Approach

Outlier detection amounts to finding data points that differ significantly from the norm. Classic outlier detection methods are largely designed for single data type such as continuous or discrete. However, real world data is increasingly heterogeneous, where a data point can have both discrete and continuous attributes. Handling mixed-type data in a disciplined way remains a great challenge. In this paper, we propose a new unsupervised outlier detection method for mixed-type data based on Mixed-variate Restricted Boltzmann Machine (Mv.RBM). The Mv.RBM is a principled probabilistic method that models data density. We propose to use \emph{free-energy} derived from Mv.RBM as outlier score to detect outliers as those data points lying in low density regions. The method is fast to learn and compute, is scalable to massive datasets. At the same time, the outlier score is identical to data negative log-density up-to an additive constant. We evaluate the proposed method on synthetic and real-world datasets and demonstrate that (a) a proper handling mixed-types is necessary in outlier detection, and (b) free-energy of Mv.RBM is a powerful and efficient outlier scoring method, which is highly competitive against state-of-the-arts.

stat.ML↗