The motivation of this study is to leverage recent breakthroughs in artificial intelligence research to unlock novel solutions to important scientific problems encountered in computational science. To address the human intelligence limitations in discovering reduced-order models, we propose to supplement human thinking with artificial intelligence. Our three-pronged strategy consists of learning (i) models expressed in analytical form, (ii) which are evaluated a posteriori, and iii) using exclusively integral quantities from the reference solution as prior knowledge. In point (i), we pursue interpretable models expressed symbolically as opposed to black-box neural networks, the latter only being used during learning to efficiently parameterize the large search space of possible models. In point (ii), learned models are dynamically evaluated a posteriori in the computational solver instead of based on a priori information from preprocessed high-fidelity data, thereby accounting for the specificity of the solver at hand such as its numerics. Finally in point (iii), the exploration of new models is solely guided by predefined integral quantities, e.g., averaged quantities of engineering interest in Reynolds-averaged or large-eddy simulations (LES). We use a coupled deep reinforcement learning framework and computational solver to concurrently achieve these objectives. The combination of reinforcement learning with objectives (i), (ii) and (iii) differentiate our work from previous modeling attempts based on machine learning. In this report, we provide a high-level description of the model discovery framework with reinforcement learning. The method is detailed for the application of discovering missing terms in differential equations. An elementary instantiation of the method is described that discovers missing terms in the Burgers' equation.
Efficient exploration for automatic subgoal discovery is a challenging problem in Hierarchical Reinforcement Learning (HRL). In this paper, we show that intrinsic motivation learning increases the efficiency of exploration, leading to successful subgoal discovery. We introduce a model-free subgoal discovery method based on unsupervised learning over a limited memory of agent's experiences during intrinsic motivation. Additionally, we offer a unified approach to learning representations in model-free HRL.
We tackle tag-based query refinement as a mobile-friendly alternative to standard facet search. We approach the inference challenge with reinforcement learning, and propose a deep contextual bandit that can be efficiently scaled in a multi-tenant SaaS scenario.
Brown University（布朗大学）；Argonne National Laboratory（阿贡国家实验室）
Computer-assisted synthesis planning aims to help chemists find better reaction pathways faster. Finding viable and short pathways from sugar molecules to value-added chemicals can be modeled as a retrosynthesis planning problem with a catalyst allowed. This is a crucial step in efficient biomass conversion. The traditional computational chemistry approach to identifying possible reaction pathways involves computing the reaction energies of hundreds of intermediates, which is a critical bottleneck in silico reaction discovery. Deep reinforcement learning has shown in other domains that a well-…
Hunter College, The City University of New York（纽约城市大学亨特学院）；The Graduate Center, The City University of New York（纽约城市大学研究生中心）；Weill Cornell Medicine, Cornell University（康奈尔大学威尔康奈尔医学院）
Many multi-genic systemic diseases such as neurological disorders, inflammatory diseases, and the majority of cancers do not have effective treatments yet. Reinforcement learning powered systems pharmacology is a potentially effective approach to design personalized therapies for untreatable complex diseases. In this survey, state-of-the-art reinforcement learning methods and their latest applications to drug design are reviewed. The challenges on harnessing reinforcement learning for systems pharmacology and personalized medicine are discussed. Potential solutions to overcome the challenges a…
University of Sydney（悉尼大学）；University of Technology Sydney（悉尼科技大学）；Ingham Institute（英厄姆研究所）
Discovering causal structure among a set of variables is a fundamental problem in many domains. However, state-of-the-art methods seldom consider the possibility that the observational data has missing values (incomplete data), which is ubiquitous in many real-world situations. The missing value will significantly impair the performance and even make the causal discovery algorithms fail. In this paper, we propose an approach to discover causal structures from incomplete data by using a novel encoder and reinforcement learning (RL). The encoder is designed for missing data imputation as well as…
MIT Lincoln Laboratory（麻省理工学院林肯实验室）；Northeastern University（东北大学）
Complex networks are often either too large for full exploration, partially accessible, or partially observed. Downstream learning tasks on these incomplete networks can produce low quality results. In addition, reducing the incompleteness of the network can be costly and nontrivial. As a result, network discovery algorithms optimized for specific downstream learning tasks given resource collection constraints are of great interest. In this paper, we formulate the task-specific network discovery problem in an incomplete network setting as a sequential decision making problem. Our downstream ta…
University of Alberta（阿尔伯塔大学）；Google DeepMind（谷歌DeepMind）
Representation learning and option discovery are two of the biggest challenges in reinforcement learning (RL). Proto-value functions (PVFs) are a well-known approach for representation learning in MDPs. In this paper we address the option discovery problem by showing how PVFs implicitly define options. We do it by introducing eigenpurposes, intrinsic reward functions derived from the learned representations. The options discovered from eigenpurposes traverse the principal directions of the state space. They are useful for multiple tasks because they are discovered without taking the environmen…
Massachusetts Institute of Technology（麻省理工学院）；MIT-IBM Watson AI Lab（MIT-IBM沃森人工智能实验室）；Ludwig-Maximilians-Universität München（慕尼黑路德维希-马克西米利安大学）；IBM Research（IBM研究院）；University of Cambridge（剑桥大学）；Alan Turing Institute（艾伦·图灵研究所）
We introduce a framework for dynamic adversarial discovery of information (DADI), motivated by a scenario where information (a feature set) is used by third parties with unknown objectives. We train a reinforcement learning agent to sequentially acquire a subset of the information while balancing accuracy and fairness of predictors downstream. Based on the set of already acquired features, the agent decides dynamically to either collect more information from the set of available features or to stop and predict using the information that is currently available. Building on previous work explori…
Ershov Institute of Informatics Systems（埃尔绍夫信息系统研究所）
We propose a novel Reinforcement Learning model for discrete environments, which is inherently interpretable and supports the discovery of deep subgoal hierarchies. In the model, an agent learns information about environment in the form of probabilistic rules, while policies for (sub)goals are learned as combinations thereof. No reward function is required for learning; an agent only needs to be given a primary goal to achieve. Subgoals of a goal G from the hierarchy are computed as descriptions of states, which if previously achieved increase the total efficiency of the available policies for…
Sorbonne Universités（索邦大学）；UPMC Univ Paris 06（巴黎第六大学）
We consider the problem of learning hierarchical policies for Reinforcement Learning able to discover options, an option corresponding to a sub-policy over a set of primitive actions. Different models have been proposed during the last decade that usually rely on a predefined set of options. We specifically address the problem of automatically discovering options in decision processes. We describe a new learning model called Budgeted Option Neural Network (BONN) able to discover options based on a budgeted learning objective. The BONN model is evaluated on different classical RL problems, demo…
The options framework in reinforcement learning models the notion of a skill or a temporally extended sequence of actions. The discovery of a reusable set of skills has typically entailed building options, that navigate to bottleneck states. This work adopts a complementary approach, where we attempt to discover options that navigate to landmark states. These states are prototypical representatives of well-connected regions and can hence access the associated region with relative ease. In this work, we propose Successor Options, which leverages Successor Representations to build a model of the…
Deep reinforcement learning (DRL) is capable of learning high-performing policies on a variety of complex high-dimensional tasks, ranging from video games to robotic manipulation. However, standard DRL methods often suffer from poor sample efficiency, partially because they aim to be entirely problem-agnostic. In this work, we introduce a novel approach to exploration and hierarchical skill learning that derives its sample efficiency from intuitive assumptions it makes about the behavior of objects both in the physical world and simulations which mimic physics. Specifically, we propose the Hyp…
Ping An Technology (Shenzhen) Co., Ltd.（平安科技（深圳）有限公司）；Shanghai International Studies University（上海外国语大学）
The extraction of sequence patterns from a collection of functionally linked unlabeled DNA sequences is known as DNA motif discovery, and it is a key task in computational biology. Several deep learning-based techniques have recently been introduced to address this issue. However, these algorithms can not be used in real-world situations because of the need for labeled data. Here, we presented RL-MD, a novel reinforcement learning based approach for DNA motif discovery task. RL-MD takes unlabelled data as input, employs a relative information-based method to evaluate each proposed motif, and u…
Mila（米拉研究所）；Polytechnique Montréal（蒙特利尔综合理工学院）；Deepmind（深度思维）；Element AI（Element AI公司）；Google AI（谷歌人工智能）；Max Planck Institute for Intelligent Systems（马克斯·普朗克智能系统研究所）
Inducing causal relationships from observations is a classic problem in machine learning. Most work in causality starts from the premise that the causal variables themselves are observed. However, for AI agents such as robots trying to make sense of their environment, the only observables are low-level variables like pixels in images. To generalize well, an agent must induce high-level variables, particularly those which are causal or are affected by causal variables. A central goal for AI and causality is thus the joint discovery of abstract representations and causal structure. However, we n…
Huawei Noah’s Ark Lab（华为诺亚方舟实验室）；University of Toronto（多伦多大学）
Discovering causal structure among a set of variables is a fundamental problem in many empirical sciences. Traditional score-based casual discovery methods rely on various local heuristics to search for a Directed Acyclic Graph (DAG) according to a predefined score function. While these methods, e.g., greedy equivalence search, may have attractive results with infinite samples and certain model assumptions, they are usually less satisfactory in practice due to finite data and possible violation of assumptions. Motivated by recent advances in neural combinatorial optimization, we propose to use…
University College London（伦敦大学学院）；Tianjin University（天津大学）
It is a long-standing question to discover causal relations among a set of variables in many empirical sciences. Recently, Reinforcement Learning (RL) has achieved promising results in causal discovery from observational data. However, searching the space of directed graphs and enforcing acyclicity by implicit penalties tend to be inefficient and restrict the existing RL-based method to small scale problems. In this work, we propose a novel RL-based approach for causal discovery, by incorporating RL into the ordering-based paradigm. Specifically, we formulate the ordering search problem as a m…
Institute of Computing Technology, CAS（中国科学院计算技术研究所）；University of Chinese Academy of Sciences（中国科学院大学）；Cambricon Technologies（寒武纪科技）；Southern University of Science and Technology（南方科技大学）；Institute of Software, CAS（中国科学院软件研究所）；University of Science and Technology of China（中国科学技术大学）
Hierarchical reinforcement learning (HRL) effectively improves agents' exploration efficiency on tasks with sparse reward, with the guide of high-quality hierarchical structures (e.g., subgoals or options). However, how to automatically discover high-quality hierarchical structures is still a great challenge. Previous HRL methods can hardly discover the hierarchical structures in complex environments due to the low exploration efficiency by exploiting the randomness-driven exploration paradigm. To address this issue, we propose CDHRL, a causality-driven hierarchical reinforcement learning fram…
Unsupervised skill discovery drives intelligent agents to explore the unknown environment without task-specific reward signal, and the agents acquire various skills which may be useful when the agents adapt to new tasks. In this paper, we propose "Multi-agent Skill Discovery"(MASD), a method for discovering skills for coordination patterns of multiple agents. The proposed method aims to maximize the mutual information between a latent code Z representing skills and the combination of the states of all agents. Meanwhile it suppresses the empowerment of Z on the state of any single agent by adve…
Vrije Universiteit Amsterdam（阿姆斯特丹自由大学）；Universiteit van Amsterdam（阿姆斯特丹大学）
Causal discovery is a major task with the utmost importance for machine learning since causal structures can enable models to go beyond pure correlation-based inference and significantly boost their performance. However, finding causal structures from data poses a significant challenge both in computational effort and accuracy, let alone its impossibility without interventions in general. In this paper, we develop a meta-reinforcement learning algorithm that performs causal discovery by learning to perform interventions such that it can construct an explicit causal graph. Apart from being usef…
Georgia Institute of Technology（佐治亚理工学院）；Electronic Arts（美国艺电）；EA Digital Platform, Data & AI（艺电数字平台数据与人工智能部门）
Human players in professional team sports achieve high level coordination by dynamically choosing complementary skills and executing primitive actions to perform these skills. As a step toward creating intelligent agents with this capability for fully cooperative multi-agent settings, we propose a two-level hierarchical multi-agent reinforcement learning (MARL) algorithm with unsupervised skill discovery. Agents learn useful and distinct skills at the low level via independent Q-learning, while they learn to select complementary latent skill variables at the high level via centralized multi-ag…
D3HRL: A Distributed Hierarchical Reinforcement Learning Approach Based on Causal Discovery and Spurious Correlation Detection
College of Computer Science and Technology, National University of Defense Technology（国防科技大学计算机学院）；Intelligent Game and Decision Lab (IGDL)（智能游戏与决策实验室）；College of Artificial Intelligence, Hebei University of Technology（河北工业大学人工智能学院）；School of Electronic information and Electrical Engineering, Shanghai Jiao Tong University（上海交通大学电子信息与电气工程学院）
Dongeui University（东义大学）；Pusan National University（釜山国立大学）
Process mining is a methodology for the derivation and analysis of process models based on the event log. When process mining is employed to analyze business processes, the process discovery step, the conformance checking step, and the enhancements step are repeated. If a user wants to analyze a process from multiple perspectives (such as activity perspectives, originator perspectives, and time perspectives), the above procedure, inconveniently, has to be repeated over and over again. Although past studies involving process mining have applied detailed stepwise methodologies, no attempt has be…
Current reinforcement learning (RL) in robotics often experiences difficulty in generalizing to new downstream tasks due to the innate task-specific training paradigm. To alleviate it, unsupervised RL, a framework that pre-trains the agent in a task-agnostic manner without access to the task-specific reward, leverages active exploration for distilling diverse experience into essential skills or reusable knowledge. For exploiting such benefits also in robotic manipulation, we propose an unsupervised method for transferable manipulation skill discovery that ties structured exploration toward int…
Sequences play an important role in many applications and systems. Discovering sequences with desired properties has long been an interesting intellectual pursuit. This paper puts forth a new paradigm, AlphaSeq, to discover desired sequences algorithmically using deep reinforcement learning (DRL) techniques. AlphaSeq treats the sequence discovery problem as an episodic symbol-filling game, in which a player fills symbols in the vacant positions of a sequence set sequentially during an episode of the game. Each episode ends with a completely-filled sequence set, upon which a reward is given bas…
CDRL: Certification-Driven Reinforcement Learning for Neutrino Flavor Model Discovery
School of Physics, Georgia Institute of Technology（佐治亚理工学院物理学院）；University of California, Irvine（加利福尼亚大学欧文分校）；Halluminate（哈卢米奈特公司）；Fermilab（费米国家加速器实验室）；Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室）
CrystalGym: A New Benchmark for Materials Discovery Using Reinforcement Learning
Chandar Research Lab（昌达研究实验室）；Mila – Quebec AI Institute（魁北克人工智能研究所）；Polytechnique Montréal（蒙特利尔理工学院）；Université de Montréal（蒙特利尔大学）；Intel（英特尔）；Canada CIFAR AI Chair（加拿大CIFAR人工智能主席）
Tsinghua University（清华大学）；Harbin Institute of Technology（哈尔滨工业大学）
Offline reinforcement learning (RL) enables the agent to effectively learn from logged data, which significantly extends the applicability of RL algorithms in real-world scenarios where exploration can be expensive or unsafe. Previous works have shown that extracting primitive skills from the recurring and temporally extended structures in the logged data yields better learning. However, these methods suffer greatly when the primitives have limited representation ability to recover the original policy space, especially in offline settings. In this paper, we give a quantitative characterization…
Hierarchical reinforcement learning deals with the problem of breaking down large tasks into meaningful sub-tasks. Autonomous discovery of these sub-tasks has remained a challenging problem. We propose a novel method of learning sub-tasks by combining paradigms of routing in computer networks and graph based skill discovery within the options framework to define meaningful sub-goals. We apply the recent advancements of learning embeddings using Riemannian optimisation in the hyperbolic space to embed the state set into the hyperbolic space and create a model of the environment. In doing so we …
Quantifying the value of data is a fundamental problem in machine learning. Data valuation has multiple important use cases: (1) building insights about the learning task, (2) domain adaptation, (3) corrupted sample discovery, and (4) robust learning. To adaptively learn data values jointly with the target task predictor model, we propose a meta learning framework which we name Data Valuation using Reinforcement Learning (DVRL). We employ a data value estimator (modeled by a deep neural network) to learn how likely each datum is used in training of the predictor model. We train the data value …
National Research Council of Canada（加拿大国家研究委员会）；University of Waterloo（滑铁卢大学）；Vector Institute for Artificial Intelligence（Vector人工智能研究所）
The use of reinforcement learning (RL) in scientific applications, such as materials design and automated chemistry, is increasing. A major challenge, however, lies in fact that measuring the state of the system is often costly and time consuming in scientific applications, whereas policy learning with RL requires a measurement after each time step. In this work, we make the measurement costs explicit in the form of a costed reward and propose a framework that enables off-the-shelf deep RL algorithms to learn a policy for both selecting actions and determining whether or not to measure the cur…
Google Brain（谷歌大脑）；UC Berkeley（加州大学伯克利分校）；MIT（麻省理工学院）；Google Research（谷歌研究院）
Reinforcement learning (RL) has achieved impressive performance in a variety of online settings in which an agent's ability to query the environment for transitions and rewards is effectively unlimited. However, in many practical applications, the situation is reversed: an agent may have access to large amounts of undirected offline experience data, while access to the online environment is severely limited. In this work, we focus on this offline setting. Our main insight is that, when presented with offline data composed of a variety of behaviors, an effective way to leverage this data is to …
Robot assembly discovery is a challenging problem that lives at the intersection of resource allocation and motion planning. The goal is to combine a predefined set of objects to form something new while considering task execution with the robot-in-the-loop. In this work, we tackle the problem of building arbitrary, predefined target structures entirely from scratch using a set of Tetris-like building blocks and a robotic manipulator. Our novel hierarchical approach aims at efficiently decomposing the overall task into three feasible levels that benefit mutually from each other. On the high le…
