相关论文: Optimization of Molecules via Deep Reinforcement L…

We present a novel algorithm to train a deep Q-learning agent using natural-gradient techniques. We compare the original deep Q-network (DQN) algorithm to its natural-gradient counterpart, which we refer to as NGDQN, on a collection of…

Reinforcement learning studies how an agent should interact with an environment to maximize its cumulative reward. A standard way to study this question abstractly is to ask how many samples an agent needs from the environment to learn an…

De novo molecule generation allows the search for more drug-like hits across a vast chemical space. However, lead optimization is still required, and the process of optimizing molecular structures faces the challenge of balancing structural…

The inverse design of molecules has challenged chemists for decades. In the past years, machine learning and artificial intelligence have emerged as new tools to generate molecules tailoring desired properties, but with the limit of relying…

Reinforcement learning (RL) has been demonstrated to have great potential in many applications of scientific discovery and design. Recent work includes, for example, the design of new structures and compositions of molecules for therapeutic…

Deep Q-Network (DQN) based multi-agent systems (MAS) for reinforcement learning (RL) use various schemes where in the agents have to learn and communicate. The learning is however specific to each agent and communication may be…

The current success of Reinforcement Learning algorithms for its performance in complex environments has inspired many recent theoretical approaches to cognitive science. Artistic environments are studied within the cognitive science…

Neural networks allow Q-learning reinforcement learning agents such as deep Q-networks (DQN) to approximate complex mappings from state spaces to value functions. However, this also brings drawbacks when compared to other function…

We propose deep distributed recurrent Q-networks (DDRQN), which enable teams of agents to learn to solve communication-based coordination tasks. In these tasks, the agents are not given any pre-designed communication protocol. Therefore, in…

A convenient approach to optimally solving combinatorial optimization tasks is the Branch-and-Bound method. Its branching heuristic can be learned to solve a large set of similar tasks. The promising results here are achieved by the…

We establish a continuous-time framework for analyzing Deep Q-Networks (DQNs) via stochastic control and Forward-Backward Stochastic Differential Equations (FBSDEs). Considering a continuous-time Markov Decision Process (MDP) driven by a…

How to effectively represent molecules is a long-standing challenge for molecular property prediction and drug discovery. This paper studies this problem and proposes to incorporate chemical domain knowledge, specifically related to…

Reinforcement learning is a model-free optimal control method that optimizes a control policy through direct interaction with the environment. For reaching tasks that end in regulation, popular discrete-action methods are not well suited…

Deep Q-Learning is an important reinforcement learning algorithm, which involves training a deep neural network, called Deep Q-Network (DQN), to approximate the well-known Q-function. Although wildly successful under laboratory conditions,…

In the past decade, the field of quantum machine learning has drawn significant attention due to the prospect of bringing genuine computational advantages to now widespread algorithmic methods. However, not all domains of machine learning…

The superiority of Multi-Robot Systems (MRS) in various complex environments is unquestionable. However, in complex situations such as search and rescue, environmental monitoring, and automated production, robots are often required to work…

A new type of experiment that aims to determine the optimal quantities of a sequence of factors is eliciting considerable attention in medical science, bioengineering, and many other disciplines. Such studies require the simultaneous…

The quantum internet holds transformative potential for global communication by harnessing the principles of quantum information processing. Despite significant advancements in quantum communication technologies, the efficient distribution…

Real-world reinforcement learning tasks often involve some form of partial observability where the observations only give a partial or noisy view of the true state of the world. Such tasks typically require some form of memory, where the…

Most existing deep reinforcement learning (DRL) frameworks consider either discrete action space or continuous action space solely. Motivated by applications in computer games, we consider the scenario with discrete-continuous hybrid action…