We present a hierarchical neural message passing architecture for learning on molecular graphs. Our model takes in two complementary graph representations: the raw molecular graph representation and its associated junction tree, where nodes represent meaningful clusters in the original graph, e.g., rings or bridged compounds. We then proceed to learn a molecule's representation by passing messages inside each graph, and exchange messages between the two representations using a coarse-to-fine and fine-to-coarse information flow. Our method is able to overcome some of the restrictions known from classical GNNs, like detecting cycles, while still being very efficient to train. We validate its performance on the ZINC dataset and datasets stemming from the MoleculeNet benchmark collection.

4
下载
关闭预览

相关内容

Graph Neural Networks (GNNs), which generalize deep neural networks to graph-structured data, have drawn considerable attention and achieved state-of-the-art performance in numerous graph related tasks. However, existing GNN models mainly focus on designing graph convolution operations. The graph pooling (or downsampling) operations, that play an important role in learning hierarchical representations, are usually overlooked. In this paper, we propose a novel graph pooling operator, called Hierarchical Graph Pooling with Structure Learning (HGP-SL), which can be integrated into various graph neural network architectures. HGP-SL incorporates graph pooling and structure learning into a unified module to generate hierarchical representations of graphs. More specifically, the graph pooling operation adaptively selects a subset of nodes to form an induced subgraph for the subsequent layers. To preserve the integrity of graph's topological information, we further introduce a structure learning mechanism to learn a refined graph structure for the pooled graph at each layer. By combining HGP-SL operator with graph neural networks, we perform graph level representation learning with focus on graph classification task. Experimental results on six widely used benchmarks demonstrate the effectiveness of our proposed model.

0
6
下载
预览

We propose Dynamically Pruned Message Passing Networks (DPMPN) for large-scale knowledge graph reasoning. In contrast to existing models, embedding-based or path-based, we learn an input-dependent subgraph to explicitly model a sequential reasoning process. Each subgraph is dynamically constructed, expanding itself selectively under a flow-style attention mechanism. In this way, we can not only construct graphical explanations to interpret prediction, but also prune message passing in Graph Neural Networks (GNNs) to scale with the size of graphs. We take the inspiration from the consciousness prior proposed by Bengio to design a two-GNN framework to encode global input-invariant graph-structured representation and learn local input-dependent one coordinated by an attention module. Experiments show the reasoning capability in our model that is providing a clear graphical explanation as well as predicting results accurately, outperforming most state-of-the-art methods in knowledge base completion tasks.

0
5
下载
预览

Solving complex, temporally-extended tasks is a long-standing problem in reinforcement learning (RL). We hypothesize that one critical element of solving such problems is the notion of compositionality. With the ability to learn concepts and sub-skills that can be composed to solve longer tasks, i.e. hierarchical RL, we can acquire temporally-extended behaviors. However, acquiring effective yet general abstractions for hierarchical RL is remarkably challenging. In this paper, we propose to use language as the abstraction, as it provides unique compositional structure, enabling fast learning and combinatorial generalization, while retaining tremendous flexibility, making it suitable for a variety of problems. Our approach learns an instruction-following low-level policy and a high-level policy that can reuse abstractions across tasks, in essence, permitting agents to reason using structured language. To study compositional task learning, we introduce an open-source object interaction environment built using the MuJoCo physics engine and the CLEVR engine. We find that, using our approach, agents can learn to solve to diverse, temporally-extended tasks such as object sorting and multi-object rearrangement, including from raw pixel observations. Our analysis find that the compositional nature of language is critical for learning diverse sub-skills and systematically generalizing to new sub-skills in comparison to non-compositional abstractions that use the same supervision.

0
3
下载
预览

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.

0
4
下载
预览

Learning a faithful directed acyclic graph (DAG) from samples of a joint distribution is a challenging combinatorial problem, owing to the intractable search space superexponential in the number of graph nodes. A recent breakthrough formulates the problem as a continuous optimization with a structural constraint that ensures acyclicity (Zheng et al., 2018). The authors apply the approach to the linear structural equation model (SEM) and the least-squares loss function that are statistically well justified but nevertheless limited. Motivated by the widespread success of deep learning that is capable of capturing complex nonlinear mappings, in this work we propose a deep generative model and apply a variant of the structural constraint to learn the DAG. At the heart of the generative model is a variational autoencoder parameterized by a novel graph neural network architecture, which we coin DAG-GNN. In addition to the richer capacity, an advantage of the proposed model is that it naturally handles discrete variables as well as vector-valued ones. We demonstrate that on synthetic data sets, the proposed method learns more accurate graphs for nonlinearly generated samples; and on benchmark data sets with discrete variables, the learned graphs are reasonably close to the global optima. The code is available at \url{https://github.com/fishmoon1234/DAG-GNN}.

0
5
下载
预览

Meta learning is a promising solution to few-shot learning problems. However, existing meta learning methods are restricted to the scenarios where training and application tasks share the same out-put structure. To obtain a meta model applicable to the tasks with new structures, it is required to collect new training data and repeat the time-consuming meta training procedure. This makes them inefficient or even inapplicable in learning to solve heterogeneous few-shot learning tasks. We thus develop a novel and principled HierarchicalMeta Learning (HML) method. Different from existing methods that only focus on optimizing the adaptability of a meta model to similar tasks, HML also explicitly optimizes its generalizability across heterogeneous tasks. To this end, HML first factorizes a set of similar training tasks into heterogeneous ones and trains the meta model over them at two levels to maximize adaptation and generalization performance respectively. The resultant model can then directly generalize to new tasks. Extensive experiments on few-shot classification and regression problems clearly demonstrate the superiority of HML over fine-tuning and state-of-the-art meta learning approaches in terms of generalization across heterogeneous tasks.

0
6
下载
预览

We introduce a new method DOLORES for learning knowledge graph embeddings that effectively captures contextual cues and dependencies among entities and relations. First, we note that short paths on knowledge graphs comprising of chains of entities and relations can encode valuable information regarding their contextual usage. We operationalize this notion by representing knowledge graphs not as a collection of triples but as a collection of entity-relation chains, and learn embeddings for entities and relations using deep neural models that capture such contextual usage. In particular, our model is based on Bi-Directional LSTMs and learn deep representations of entities and relations from constructed entity-relation chains. We show that these representations can very easily be incorporated into existing models to significantly advance the state of the art on several knowledge graph prediction tasks like link prediction, triple classification, and missing relation type prediction (in some cases by at least 9.5%).

0
5
下载
预览

Despite deep reinforcement learning has recently achieved great successes, however in multiagent environments, a number of challenges still remain. Multiagent reinforcement learning (MARL) is commonly considered to suffer from the problem of non-stationary environments and exponentially increasing policy space. It would be even more challenging to learn effective policies in circumstances where the rewards are sparse and delayed over long trajectories. In this paper, we study Hierarchical Deep Multiagent Reinforcement Learning (hierarchical deep MARL) in cooperative multiagent problems with sparse and delayed rewards, where efficient multiagent learning methods are desperately needed. We decompose the original MARL problem into hierarchies and investigate how effective policies can be learned hierarchically in synchronous/asynchronous hierarchical MARL frameworks. Several hierarchical deep MARL architectures, i.e., Ind-hDQN, hCom and hQmix, are introduced for different learning paradigms. Moreover, to alleviate the issues of sparse experiences in high-level learning and non-stationarity in multiagent settings, we propose a new experience replay mechanism, named as Augmented Concurrent Experience Replay (ACER). We empirically demonstrate the effects and efficiency of our approaches in several classic Multiagent Trash Collection tasks, as well as in an extremely challenging team sports game, i.e., Fever Basketball Defense.

0
4
下载
预览

Recently, graph neural networks (GNNs) have revolutionized the field of graph representation learning through effectively learned node embeddings, and achieved state-of-the-art results in tasks such as node classification and link prediction. However, current GNN methods are inherently flat and do not learn hierarchical representations of graphs---a limitation that is especially problematic for the task of graph classification, where the goal is to predict the label associated with an entire graph. Here we propose DiffPool, a differentiable graph pooling module that can generate hierarchical representations of graphs and can be combined with various graph neural network architectures in an end-to-end fashion. DiffPool learns a differentiable soft cluster assignment for nodes at each layer of a deep GNN, mapping nodes to a set of clusters, which then form the coarsened input for the next GNN layer. Our experimental results show that combining existing GNN methods with DiffPool yields an average improvement of 5-10% accuracy on graph classification benchmarks, compared to all existing pooling approaches, achieving a new state-of-the-art on four out of five benchmark data sets.

0
7
下载
预览

Deep hierarchical reinforcement learning has gained a lot of attention in recent years due to its ability to produce state-of-the-art results in challenging environments where non-hierarchical frameworks fail to learn useful policies. However, as problem domains become more complex, deep hierarchical reinforcement learning can become inefficient, leading to longer convergence times and poor performance. We introduce the Deep Nested Agent framework, which is a variant of deep hierarchical reinforcement learning where information from the main agent is propagated to the low level $nested$ agent by incorporating this information into the nested agent's state. We demonstrate the effectiveness and performance of the Deep Nested Agent framework by applying it to three scenarios in Minecraft with comparisons to a deep non-hierarchical single agent framework, as well as, a deep hierarchical framework.

0
3
下载
预览
小贴士
相关论文
Zhen Zhang,Jiajun Bu,Martin Ester,Jianfeng Zhang,Chengwei Yao,Zhi Yu,Can Wang
6+阅读 · 2019年11月14日
Xiaoran Xu,Wei Feng,Yunsheng Jiang,Xiaohui Xie,Zhiqing Sun,Zhi-Hong Deng
5+阅读 · 2019年9月27日
Language as an Abstraction for Hierarchical Deep Reinforcement Learning
Yiding Jiang,Shixiang Gu,Kevin Murphy,Chelsea Finn
3+阅读 · 2019年6月18日
Luca Franceschi,Mathias Niepert,Massimiliano Pontil,Xiao He
4+阅读 · 2019年5月17日
Yue Yu,Jie Chen,Tian Gao,Mo Yu
5+阅读 · 2019年4月22日
Yingtian Zou,Jiashi Feng
6+阅读 · 2019年4月19日
Haoyu Wang,Vivek Kulkarni,William Yang Wang
5+阅读 · 2018年10月31日
Hierarchical Deep Multiagent Reinforcement Learning
Hongyao Tang,Jianye Hao,Tangjie Lv,Yingfeng Chen,Zongzhang Zhang,Hangtian Jia,Chunxu Ren,Yan Zheng,Changjie Fan,Li Wang
4+阅读 · 2018年9月25日
Hierarchical Graph Representation Learning with Differentiable Pooling
Rex Ying,Jiaxuan You,Christopher Morris,Xiang Ren,William L. Hamilton,Jure Leskovec
7+阅读 · 2018年6月26日
Marc Brittain,Peng Wei
3+阅读 · 2018年5月18日
相关VIP内容
专知会员服务
19+阅读 · 2020年6月27日
因果图,Causal Graphs,52页ppt
专知会员服务
120+阅读 · 2020年4月19日
Stabilizing Transformers for Reinforcement Learning
专知会员服务
22+阅读 · 2019年10月17日
相关资讯
Hierarchically Structured Meta-learning
CreateAMind
9+阅读 · 2019年5月22日
Transferring Knowledge across Learning Processes
CreateAMind
6+阅读 · 2019年5月18日
ICLR2019最佳论文出炉
专知
11+阅读 · 2019年5月6日
强化学习的Unsupervised Meta-Learning
CreateAMind
6+阅读 · 2019年1月7日
无监督元学习表示学习
CreateAMind
20+阅读 · 2019年1月4日
Unsupervised Learning via Meta-Learning
CreateAMind
26+阅读 · 2019年1月3日
Hierarchical Imitation - Reinforcement Learning
CreateAMind
15+阅读 · 2018年5月25日
强化学习族谱
CreateAMind
9+阅读 · 2017年8月2日
强化学习 cartpole_a3c
CreateAMind
8+阅读 · 2017年7月21日
Top