Motivation: The design of enzymes is as challenging as it is consequential for making chemical synthesis in medical and industrial applications more efficient, cost-effective and environmentally friendly. While several aspects of this complex problem are computationally assisted, the drafting of catalytic mechanisms, i.e. the specification of the chemical steps-and hence intermediate states-that the enzyme is meant to implement, is largely left to human expertise. The ability to capture specific chemistries of multi-step catalysis in a fashion that enables its computational construction and design is therefore highly desirable and would equally impact the elucidation of existing enzymatic reactions whose mechanisms are unknown. Results: We use the mathematical framework of graph transformation to express the distinction between rules and reactions in chemistry. We derive about 1000 rules for amino acid side chain chemistry from the M-CSA database, a curated repository of enzymatic mechanisms. Using graph transformation we are able to propose hundreds of hypothetical catalytic mechanisms for a large number of unrelated reactions in the Rhea database. We analyze these mechanisms to find that they combine in chemically sound fashion individual steps from a variety of known multi-step mechanisms, showing that plausible novel mechanisms for catalysis can be constructed computationally.
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A longstanding question in cognitive science concerns the learning mechanisms underlying compositionality in human cognition. Humans can infer the structured relationships (e.g., grammatical rules) implicit in their sensory observations (e.g., auditory speech), and use this knowledge to guide the composition of simpler meanings into complex wholes. Recent progress in artificial neural networks has shown that when large models are trained on enough linguistic data, grammatical structure emerges in their representations. We extend this work to the domain of mathematical reasoning, where it is possible to formulate precise hypotheses about how meanings (e.g., the quantities corresponding to numerals) should be composed according to structured rules (e.g., order of operations). Our work shows that neural networks are not only able to infer something about the structured relationships implicit in their training data, but can also deploy this knowledge to guide the composition of individual meanings into composite wholes.
Translational distance-based knowledge graph embedding has shown progressive improvements on the link prediction task, from TransE to the latest state-of-the-art RotatE. However, N-1, 1-N and N-N predictions still remain challenging. In this work, we propose a novel translational distance-based approach for knowledge graph link prediction. The proposed method includes two-folds, first we extend the RotatE from 2D complex domain to high dimension space with orthogonal transforms to model relations for better modeling capacity. Second, the graph context is explicitly modeled via two directed context representations. These context representations are used as part of the distance scoring function to measure the plausibility of the triples during training and inference. The proposed approach effectively improves prediction accuracy on the difficult N-1, 1-N and N-N cases for knowledge graph link prediction task. The experimental results show that it achieves better performance on two benchmark data sets compared to the baseline RotatE, especially on data set (FB15k-237) with many high in-degree connection nodes.
As a crucial component in task-oriented dialog systems, the Natural Language Generation (NLG) module converts a dialog act represented in a semantic form into a response in natural language. The success of traditional template-based or statistical models typically relies on heavily annotated data, which is infeasible for new domains. Therefore, it is pivotal for an NLG system to generalize well with limited labelled data in real applications. To this end, we present FewShotWoz, the first NLG benchmark to simulate the few-shot learning setting in task-oriented dialog systems. Further, we develop the SC-GPT model. It is pre-trained on a large set of annotated NLG corpus to acquire the controllable generation ability, and fine-tuned with only a few domain-specific labels to adapt to new domains. Experiments on FewShotWoz and the large Multi-Domain-WOZ datasets show that the proposed SC-GPT significantly outperforms existing methods, measured by various automatic metrics and human evaluations.
Link prediction is an important and frequently studied task that contributes to an understanding of the structure of knowledge graphs (KGs) in statistical relational learning. Inspired by the success of graph convolutional networks (GCN) in modeling graph data, we propose a unified GCN framework, named TransGCN, to address this task, in which relation and entity embeddings are learned simultaneously. To handle heterogeneous relations in KGs, we introduce a novel way of representing heterogeneous neighborhood by introducing transformation assumptions on the relationship between the subject, the relation, and the object of a triple. Specifically, a relation is treated as a transformation operator transforming a head entity to a tail entity. Both translation assumption in TransE and rotation assumption in RotatE are explored in our framework. Additionally, instead of only learning entity embeddings in the convolution-based encoder while learning relation embeddings in the decoder as done by the state-of-art models, e.g., R-GCN, the TransGCN framework trains relation embeddings and entity embeddings simultaneously during the graph convolution operation, thus having fewer parameters compared with R-GCN. Experiments show that our models outperform the-state-of-arts methods on both FB15K-237 and WN18RR.
The recent proliferation of knowledge graphs (KGs) coupled with incomplete or partial information, in the form of missing relations (links) between entities, has fueled a lot of research on knowledge base completion (also known as relation prediction). Several recent works suggest that convolutional neural network (CNN) based models generate richer and more expressive feature embeddings and hence also perform well on relation prediction. However, we observe that these KG embeddings treat triples independently and thus fail to cover the complex and hidden information that is inherently implicit in the local neighborhood surrounding a triple. To this effect, our paper proposes a novel attention based feature embedding that captures both entity and relation features in any given entity's neighborhood. Additionally, we also encapsulate relation clusters and multihop relations in our model. Our empirical study offers insights into the efficacy of our attention based model and we show marked performance gains in comparison to state of the art methods on all datasets.
In order to answer semantically-complicated questions about an image, a Visual Question Answering (VQA) model needs to fully understand the visual scene in the image, especially the interactive dynamics between different objects. We propose a Relation-aware Graph Attention Network (ReGAT), which encodes each image into a graph and models multi-type inter-object relations via a graph attention mechanism, to learn question-adaptive relation representations. Two types of visual object relations are explored: (i) Explicit Relations that represent geometric positions and semantic interactions between objects; and (ii) Implicit Relations that capture the hidden dynamics between image regions. Experiments demonstrate that ReGAT outperforms prior state-of-the-art approaches on both VQA 2.0 and VQA-CP v2 datasets. We further show that ReGAT is compatible to existing VQA architectures, and can be used as a generic relation encoder to boost the model performance for VQA.
Knowledge graph embedding aims at modeling entities and relations with low-dimensional vectors. Most previous methods require that all entities should be seen during training, which is unpractical for real-world knowledge graphs with new entities emerging on a daily basis. Recent efforts on this issue suggest training a neighborhood aggregator in conjunction with the conventional entity and relation embeddings, which may help embed new entities inductively via their existing neighbors. However, their neighborhood aggregators neglect the unordered and unequal natures of an entity's neighbors. To this end, we summarize the desired properties that may lead to effective neighborhood aggregators. We also introduce a novel aggregator, namely, Logic Attention Network (LAN), which addresses the properties by aggregating neighbors with both rules- and network-based attention weights. By comparing with conventional aggregators on two knowledge graph completion tasks, we experimentally validate LAN's superiority in terms of the desired properties.
Modeling user-item interaction patterns is an important task for personalized recommendations. Many recommender systems are based on the assumption that there exists a linear relationship between users and items while neglecting the intricacy and non-linearity of real-life historical interactions. In this paper, we propose a neural network based recommendation model (NeuRec) that untangles the complexity of user-item interactions and establishes an integrated network to combine non-linear transformation with latent factors. We further design two variants of NeuRec: user-based NeuRec and item-based NeuRec, by concentrating on different aspects of the interaction matrix. Extensive experiments on four real-world datasets demonstrated their superior performances on personalized ranking task.
End-to-end task-oriented dialog systems usually suffer from the challenge of incorporating knowledge bases. In this paper, we propose a novel yet simple end-to-end differentiable model called memory-to-sequence (Mem2Seq) to address this issue. Mem2Seq is the first neural generative model that combines the multi-hop attention over memories with the idea of pointer network. We empirically show how Mem2Seq controls each generation step, and how its multi-hop attention mechanism helps in learning correlations between memories. In addition, our model is quite general without complicated task-specific designs. As a result, we show that Mem2Seq can be trained faster and attain the state-of-the-art performance on three different task-oriented dialog datasets.
Knowledge Graph Embedding methods aim at representing entities and relations in a knowledge base as points or vectors in a continuous vector space. Several approaches using embeddings have shown promising results on tasks such as link prediction, entity recommendation, question answering, and triplet classification. However, only a few methods can compute low-dimensional embeddings of very large knowledge bases. In this paper, we propose KG2Vec, a novel approach to Knowledge Graph Embedding based on the skip-gram model. Instead of using a predefined scoring function, we learn it relying on Long Short-Term Memories. We evaluated the goodness of our embeddings on knowledge graph completion and show that KG2Vec is comparable to the quality of the scalable state-of-the-art approaches and can process large graphs by parsing more than a hundred million triples in less than 6 hours on common hardware.
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