United States

Drug-drug interactions (DDIs) could lead to various unexpected adverse consequences, so-called DDI events. Predicting DDI events can reduce the potential risk of combinatorial therapy and improve the safety of medication use, and has attracted much attention in the deep learning community. Recently, graph neural network (GNN)-based models have aroused broad interest and achieved satisfactory results in the DDI event prediction. Most existing GNN-based models ignore either drug structural information or drug interactive information, but both aspects of information are important for DDI event prediction. Furthermore, accurately predicting rare DDI events is hindered by their inadequate labeled instances. In this paper, we propose a new method, Multi-Relational Contrastive learning Graph Neural Network, MRCGNN for brevity, to predict DDI events. Specifically, MRCGNN integrates the two aspects of information by deploying a GNN on the multi-relational DDI event graph attributed with the drug features extracted from drug molecular graphs. Moreover, we implement a multi-relational graph contrastive learning with a designed dual-view negative counterpart augmentation strategy, to capture implicit information about rare DDI events. Extensive experiments on two datasets show that MRCGNN outperforms the state-of-the-art methods. Besides, we observe that MRCGNN achieves satisfactory performance when predicting rare DDI events.

AAAI 2023

Multi-relational Contrastive Learning Graph Neural Network for Drug-drug Interaction Event Prediction

bioinformatics; drug-drug interaction event prediction; graph neural network; contrastive learning

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-23 is the Thirty-Seventh AAAI Conference on Artificial Intelligence. The theme of this conference is to create collaborative bridges within and beyond AI. Like previous AAAI conferences, AAAI-23 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and two new activities: a Bridge Program and a Lab Program. Many of these activities are tailored to the theme of bridges and all are selected according to the highest standards, with additional programs for students and young researchers. 
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The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines.

poster

In recent years, multi-agent reinforcement learning (MARL) has presented impressive performance in various applications. However, physical limitations, budget restrictions, and many other factors usually impose constraints on a multi-agent system (MAS), which cannot be handled by traditional MARL frameworks. Specifically, this paper focuses on constrained MASes where agents work cooperatively to maximize the expected team-average return under various constraints on expected team-average costs, and develops a constrained cooperative MARL framework, named DeCOM, for such MASes. In particular, DeCOM decomposes the policy of each agent into two modules, which empowers information sharing among agents to achieve better cooperation. In addition, with such modularization, the training algorithm of DeCOM separates the original constrained optimization into an unconstrained optimization on reward and a constraints satisfaction problem on costs. DeCOM then iteratively solves these problems in a computationally efficient manner, which makes DeCOM highly scalable. We also provide theoretical guarantees on the convergence of DeCOM's policy update algorithm. Finally, we conduct extensive experiments to show the effectiveness of DeCOM with various types of costs in both moderate-scale and large-scale (with 500 agents) environments that originate from real-world applications.

DeCOM: Decomposed Policy for Constrained Cooperative Multi-Agent Reinforcement Learning

With the success of the sequence-to-sequence model, end-to-end task-oriented dialogue systems (EToDs) have obtained remarkable progress. However, most existing EToDs are limited to single KB settings where dialogues can be supported by a single KB, which is still far from satisfying the requirements of some complex applications (multi-KBs setting). In this work, we first empirically show that the existing single-KB EToDs fail to work on multi-KB settings that require models to reason across various KBs. To solve this issue, we take the first step to consider the multi-KBs scenario in EToDs and introduce a KB-over-KB Heterogeneous Graph Attention Network (KoK-HAN) to facilitate model to reason over multiple KBs. The core module is a triple-connection graph interaction layer that can model different granularity levels of interaction information across different KBs (i.e., intra-KB connection, inter-KB connection and dialogue-KB connection). Experimental results confirm the superiority of our model for multiple KBs reasoning.

Towards Complex Scenarios: Building End-to-end Task-oriented Dialogue System across Multiple Knowledge Bases

Simulating the human mobility and generating large-scale trajectories are of great use in many real-world applications, such as urban planning, epidemic spreading analysis, and geographic privacy protect. Although many previous works have studied the problem of trajectory generation, the continuity of the generated trajectories has been neglected, which makes these methods useless for practical urban simulation scenarios. To solve this problem, we propose a novel two-stage generative adversarial framework to generate the continuous trajectory on the road network, namely TS-TrajGen, which efficiently integrates prior domain knowledge of human mobility with model-free learning paradigm. Specifically, we build the generator under the human mobility hypothesis of the A* algorithm to learn the human mobility behavior. For the discriminator, we combine the sequential reward with the mobility yaw reward to enhance the effectiveness of the generator. Finally, we propose a novel two-stage generation process to overcome the weak point of the existing stochastic generation process. Extensive experiments on two real-world datasets and two case studies demonstrate that our framework yields significant improvements over the state-of-the-art methods.

Continuous Trajectory Generation Based on Two-Stage GAN

The mainstream of the existing approaches for video prediction builds up their models based on a Single-In-Single-Out (SISO) architecture, which takes the current frame as input to predict the next frame in a recursive manner. This way often leads to severe performance degradation when they try to extrapolate a longer period of future, thus limiting the practical use of the prediction model. Alternatively, a Multi-In-Multi-Out (MIMO) architecture that outputs all the future frames at one shot naturally breaks the recursive manner and therefore prevents error accumulation. However, only a few MIMO models for video prediction are proposed and they only achieve inferior performance due to the date. 
The real strength of the MIMO model in this area is not well noticed and is largely under-explored. Motivated by that, we conduct a comprehensive investigation in this paper to thoroughly exploit how far a simple MIMO architecture can go. Surprisingly, our empirical studies reveal that a simple MIMO model can outperform the state-of-the-art work with a large margin much more than expected, especially in dealing with long-term error accumulation. 
After exploring a number of ways and designs, we propose a new MIMO architecture based on extending the pure Transformer with local spatio-temporal blocks and a new multi-output decoder, namely MIMO-VP, to establish a new standard in video prediction. We evaluate our model in four highly competitive benchmarks (\textbf{Moving MNIST, Human3.6M, Weather, KITTI}). 
Extensive experiments show that our model wins 1st place on all the benchmarks with remarkable performance gains and surpasses the best SISO model in all aspects including efficiency, quantity, and quality. A dramatic 26.9\% MSE / 15.9\% MAE error reduction is achieved when predicting 10 frames on Moving MNIST and Weather datasets respectively. We believe our model can serve as a new baseline to facilitate the future research of video prediction tasks. The code will be released.

MIMO is all you need：A Strong Multi-In-Multi-Out Baseline for Video Prediction

Self-supervised multiplex graph representation learning (SMGRL) has attracted increasing interest, but previous SMGRL methods still suffer from the following issues: (i) they focus on the common information only (but ignore the private information in graph structures) to lose some essential characteristics related to downstream tasks, and (ii) they ignore the redundant information in node representations of each graph. To solve these issues, this paper proposes a new SMGRL method by jointly mining the common information and the private information in the multiplex graph while minimizing the redundant information within node representations. Specifically, the proposed method investigates the decorrelation losses to extract the common information and minimize the redundant information, while investigating the reconstruction losses to maintain the private information. Comprehensive experimental results verify the superiority of the proposed method, on four public benchmark datasets.

Multiplex Graph Representation Learning via Common and Private Information Mining

Offline reinforcement learning (offline RL) considers problems where learning is performed using only previously collected samples and is helpful for the settings in which collecting new data is costly or risky. In model-based offline RL, the learner performs estimation (or optimization) using a model constructed according to the empirical transition frequencies. We analyze the sample complexity of vanilla model-based offline RL with dependent samples in the infinite-horizon discounted-reward setting. In our setting, the samples obey the dynamics of the Markov decision process and, consequently, may have interdependencies. Under no assumption of independent samples, we provide a high-probability, polynomial sample complexity bound for vanilla model-based off-policy evaluation that requires partial or uniform coverage. We extend this result to the off-policy optimization under uniform coverage. As a comparison to the model-based approach, we analyze the sample complexity of off-policy evaluation with vanilla importance sampling in the infinite-horizon setting. Finally, we provide an estimator that outperforms the sample-mean estimator for almost deterministic dynamics that are prevalent in reinforcement learning. 

On the Sample Complexity of Vanilla Model-Based Offline Reinforcement Learning with Dependent Samples

With the increasing penetration of inverter-based renewable energy resources, deep reinforcement learning (DRL) has been proposed as one of the most promising solutions to realize real-time and autonomous control for future carbon-neutral power systems. In particular, DRL-based frequency control approaches have been extensively investigated in the literature to overcome the limitations of model-based approaches such as the computational cost and scalability for large-scale systems. Nevertheless, the real-world implementation of DRL-based frequency control methods is facing the following fundamental challenges: 1) safety guarantee during the learning and decision-making processes; 2) adaptability against the dynamic system operating conditions. To this end, this is the first work that proposes an Adaptive and Safe-Certified DRL (AdapSafe) algorithm for frequency control to simultaneously address the aforementioned challenges. In particular, a novel self-tuning control barrier function is designed to actively compensate the unsafe frequency control strategies under variational safety constraints and thus achieve guaranteed safety. Furthermore, the concept of meta-reinforcement learning is integrated to significantly enhance its adaptiveness in non-stationary power system environments without sacrificing the safety cost. Experiments are conducted based on GB 2030 power system, and the results demonstrate that the proposed AdapSafe exhibits superior performance in terms of its guaranteed safety in both training and test phases, as well as its considerable adaptability against the dynamics changes of system parameters.  

AdapSafe: Adaptive and Safe-Certified Deep Reinforcement Learning-Based Frequency Control for Carbon-neutral Power Systems

Given a large graph, can we learn its node embeddings from a smaller summary graph? What is the relationship between embeddings learned from original graphs and their summary graphs? Graph representation learning plays an important role in many graph mining applications, but learning em-beddings of large-scale graphs remains a challenge. Recent works try to alleviate it via graph summarization, which typ-ically includes the three steps: reducing the graph size by combining nodes and edges into supernodes and superedges,learning the supernode embedding on the summary graph and then restoring the embeddings of the original nodes. How-ever, the justification behind those steps is still unknown.
In this work, we propose GELSUMM, a well-formulated graph embedding learning framework based on graph sum-marization, in which we show the theoretical ground of learn-ing from summary graphs and the restoration with the three well-known graph embedding approaches in a closed form.Through extensive experiments on real-world datasets, we demonstrate that our methods can learn graph embeddings with matching or better performance on downstream tasks.This work provides theoretical analysis for learning node em-beddings via summarization and helps explain and under-stand the mechanism of the existing works.


A provable framework of learning graph embeddings via summarization

3D object detection with surrounding cameras has been a promising direction for autonomous driving. In this paper, we present SimMOD, a Simple baseline for Multi-camera Object Detection, to solve the problem. To incorporate multiview information as well as build upon previous efforts on monocular 3D object detection, the framework is built on sample-wise object proposals and designed to work in a twostage manner. First, we extract multi-scale features and generate the perspective object proposals on each monocular image. Second, the multi-view proposals are aggregated and then iteratively refined with multi-view and multi-scale visual features in the DETR3D-style. The refined proposals are endto-end decoded into the detection results. To further boost the performance, we incorporate the auxiliary branches alongside the proposal generation to enhance the feature learning. Also, we design the methods of target filtering and teacher forcing to promote the consistency of two-stage training. We conduct extensive experiments on the 3D object detection benchmark of nuScenes to demonstrate the effectiveness of SimMOD and achieve competitive performance. Code will be available at https://github.com/zhangyp15/SimMOD.

A Simple Baseline for Multi-Camera 3D Object Detection

We consider a sequential decision making problem where the agent faces the environment characterized by the stochastic discrete events and seeks an optimal intervention policy such that its long-term reward is maximized. This problem exists ubiquitously in social media, finance and health informatics but is rarely investigated by the conventional research in reinforcement learning. To this end, we present a novel framework of the model-based reinforcement learning where the agent's actions and observations  are  asynchronous stochastic discrete events occurring in continuous-time.  We model the dynamics of the environment by Hawkes process with external intervention control term and develop an algorithm to embed such process in the Bellman equation which guides the direction of the value gradient. We demonstrate the superiority of our method  in both synthetic simulator and real-data experiments. 

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Multi-relational Contrastive Learning Graph Neural Network for Drug-drug Interaction Event Prediction

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DeCOM: Decomposed Policy for Constrained Cooperative Multi-Agent Reinforcement Learning

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