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Recently many efforts have been devoted to applying graph neural networks (GNNs) to molecular property prediction which is a fundamental task for computational drug and material discovery. One of major obstacles to hinder the successful prediction of molecule property by GNNs is the scarcity of labeled data. Though graph contrastive learning (GCL) methods have achieved extraordinary performance with insufficient labeled data, most focused on designing data augmentation schemes for general graphs. However, the fundamental property of a molecule could be altered with the augmentation method (like random perturbation) on molecular graphs. Whereas, the critical geometric information of molecules remains rarely explored under the current GNN and GCL architectures. To this end, we propose a novel graph contrastive learning method utilizing the geometry of the molecule across 2D and 3D views, which is named GeomGCL. Specifically, we first devise a dual-view geometric message passing network (GeomMPNN) to adaptively leverage the rich information of both 2D and 3D graphs of a molecule. The incorporation of geometric properties at different levels can greatly facilitate the molecular representation learning. Then a novel geometric graph contrastive scheme is designed to make both geometric views collaboratively supervise each other to improve the generalization ability of GeomMPNN. We evaluate GeomGCL on various downstream property prediction tasks via a finetune process. Experimental results on seven real-life molecular datasets demonstrate the effectiveness of our proposed GeomGCL against state-of-the-art baselines.

Generative commonsense reasoning which aims to empower machines to generate sentences with the capacity of reasoning over a set of concepts is a critical bottleneck for text generation. Even the state-of-the-art pre-trained language generation models struggle at this task and often produce implausible and anomalous sentences. One reason is that they rarely consider incorporating the knowledge graph which can provide rich relational information among the commonsense concepts. To promote the ability of commonsense reasoning for text generation, we propose a novel knowledge graph augmented pre-trained language generation model KG-BART, which encompasses the complex relations of concepts through the knowledge graph and produces more logical and natural sentences as output. Moreover, KG-BART can leverage the graph attention to aggregate the rich concept semantics that enhances the model generalization on unseen concept sets. Experiments on benchmark CommonGen dataset verify the effectiveness of our proposed approach by comparing with several strong pre-trained language generation models, particularly KG-BART outperforms BART by 5.80, 4.60, in terms of BLEU-3, 4. Moreover, we also show that the generated context by our model can work as background scenarios to benefit downstream commonsense QA tasks.

Exploration-exploitation is a powerful and practical tool in multi-agent learning (MAL), however, its effects are far from understood. To make progress in this direction, we study a smooth analogue of Q-learning. We start by showing that our learning model has strong theoretical justification as an optimal model for studying exploration-exploitation. Specifically, we prove that smooth Q-learning has bounded regret in arbitrary games for a cost model that explicitly captures the balance between game and exploration costs and that it always converges to the set of quantal-response equilibria (QRE), the standard solution concept for games under bounded rationality, in weighted potential games with heterogeneous learning agents. In our main task, we then turn to measure the effect of exploration in collective system performance. We characterize the geometry of the QRE surface in low-dimensional MAL systems and link our findings with catastrophe (bifurcation) theory. In particular, as the exploration hyperparameter evolves over-time, the system undergoes phase transitions where the number and stability of equilibria can change radically given an infinitesimal change to the exploration parameter. Based on this, we provide a formal theoretical treatment of how tuning the exploration parameter can provably lead to equilibrium selection with both positive as well as negative (and potentially unbounded) effects to system performance.

Few-shot Knowledge Graph (KG) completion is a focus of current research, where each task aims at querying unseen facts of a relation given its few-shot reference entity pairs. Recent attempts solve this problem by learning static representations of entities and references, ignoring their dynamic properties, i.e., entities may exhibit diverse roles within task relations, and references may make different contributions to queries. This work proposes an adaptive attentional network for few-shot KG completion by learning adaptive entity and reference representations. Specifically, entities are modeled by an adaptive neighbor encoder to discern their task-oriented roles, while references are modeled by an adaptive query-aware aggregator to differentiate their contributions. Through the attention mechanism, both entities and references can capture their fine-grained semantic meanings, and thus render more expressive representations. This will be more predictive for knowledge acquisition in the few-shot scenario. Evaluation in link prediction on two public datasets shows that our approach achieves new state-of-the-art results with different few-shot sizes.

Knowledge graph embedding, which aims to represent entities and relations as low dimensional vectors (or matrices, tensors, etc.), has been shown to be a powerful technique for predicting missing links in knowledge graphs. Existing knowledge graph embedding models mainly focus on modeling relation patterns such as symmetry/antisymmetry, inversion, and composition. However, many existing approaches fail to model semantic hierarchies, which are common in real-world applications. To address this challenge, we propose a novel knowledge graph embedding model---namely, Hierarchy-Aware Knowledge Graph Embedding (HAKE)---which maps entities into the polar coordinate system. HAKE is inspired by the fact that concentric circles in the polar coordinate system can naturally reflect the hierarchy. Specifically, the radial coordinate aims to model entities at different levels of the hierarchy, and entities with smaller radii are expected to be at higher levels; the angular coordinate aims to distinguish entities at the same level of the hierarchy, and these entities are expected to have roughly the same radii but different angles. Experiments demonstrate that HAKE can effectively model the semantic hierarchies in knowledge graphs, and significantly outperforms existing state-of-the-art methods on benchmark datasets for the link prediction task.

Knowledge graphs are important resources for many artificial intelligence tasks but often suffer from incompleteness. In this work, we propose to use pre-trained language models for knowledge graph completion. We treat triples in knowledge graphs as textual sequences and propose a novel framework named Knowledge Graph Bidirectional Encoder Representations from Transformer (KG-BERT) to model these triples. Our method takes entity and relation descriptions of a triple as input and computes scoring function of the triple with the KG-BERT language model. Experimental results on multiple benchmark knowledge graphs show that our method can achieve state-of-the-art performance in triple classification, link prediction and relation prediction tasks.

Sentiment analysis is a widely studied NLP task where the goal is to determine opinions, emotions, and evaluations of users towards a product, an entity or a service that they are reviewing. One of the biggest challenges for sentiment analysis is that it is highly language dependent. Word embeddings, sentiment lexicons, and even annotated data are language specific. Further, optimizing models for each language is very time consuming and labor intensive especially for recurrent neural network models. From a resource perspective, it is very challenging to collect data for different languages. In this paper, we look for an answer to the following research question: can a sentiment analysis model trained on a language be reused for sentiment analysis in other languages, Russian, Spanish, Turkish, and Dutch, where the data is more limited? Our goal is to build a single model in the language with the largest dataset available for the task, and reuse it for languages that have limited resources. For this purpose, we train a sentiment analysis model using recurrent neural networks with reviews in English. We then translate reviews in other languages and reuse this model to evaluate the sentiments. Experimental results show that our robust approach of single model trained on English reviews statistically significantly outperforms the baselines in several different languages.

Multi-relation Question Answering is a challenging task, due to the requirement of elaborated analysis on questions and reasoning over multiple fact triples in knowledge base. In this paper, we present a novel model called Interpretable Reasoning Network that employs an interpretable, hop-by-hop reasoning process for question answering. The model dynamically decides which part of an input question should be analyzed at each hop; predicts a relation that corresponds to the current parsed results; utilizes the predicted relation to update the question representation and the state of the reasoning process; and then drives the next-hop reasoning. Experiments show that our model yields state-of-the-art results on two datasets. More interestingly, the model can offer traceable and observable intermediate predictions for reasoning analysis and failure diagnosis, thereby allowing manual manipulation in predicting the final answer.

Convolutional Neural Networks (CNNs) have gained significant traction in the field of machine learning, particularly due to their high accuracy in visual recognition. Recent works have pushed the performance of GPU implementations of CNNs to significantly improve their classification and training times. With these improvements, many frameworks have become available for implementing CNNs on both CPUs and GPUs, with no support for FPGA implementations. In this work we present a modified version of the popular CNN framework Caffe, with FPGA support. This allows for classification using CNN models and specialized FPGA implementations with the flexibility of reprogramming the device when necessary, seamless memory transactions between host and device, simple-to-use test benches, and the ability to create pipelined layer implementations. To validate the framework, we use the Xilinx SDAccel environment to implement an FPGA-based Winograd convolution engine and show that the FPGA layer can be used alongside other layers running on a host processor to run several popular CNNs (AlexNet, GoogleNet, VGG A, Overfeat). The results show that our framework achieves 50 GFLOPS across 3x3 convolutions in the benchmarks. This is achieved within a practical framework, which will aid in future development of FPGA-based CNNs.