ChemGymRL: An Interactive Framework for Reinforcement Learning for Digital Chemistry

This paper provides a simulated laboratory for making use of Reinforcement Learning (RL) for chemical discovery. Since RL is fairly data intensive, training agents `on-the-fly' by taking actions in the real world is infeasible and possibly dangerous. Moreover, chemical processing and discovery involves challenges which are not commonly found in RL benchmarks and therefore offer a rich space to work in. We introduce a set of highly customizable and open-source RL environments, ChemGymRL, based on the standard Open AI Gym template. ChemGymRL supports a series of interconnected virtual chemical benches where RL agents can operate and train. The paper introduces and details each of these benches using well-known chemical reactions as illustrative examples, and trains a set of standard RL algorithms in each of these benches. Finally, discussion and comparison of the performances of several standard RL methods are provided in addition to a list of directions for future work as a vision for the further development and usage of ChemGymRL.

Learning from Multiple Independent Advisors in Multi-agent Reinforcement Learning

Multi-agent reinforcement learning typically suffers from the problem of sample inefficiency, where learning suitable policies involves the use of many data samples. Learning from external demonstrators is a possible solution that mitigates this problem. However, most prior approaches in this area assume the presence of a single demonstrator. Leveraging multiple knowledge sources (i.e., advisors) with expertise in distinct aspects of the environment could substantially speed up learning in complex environments. This paper considers the problem of simultaneously learning from multiple independent advisors in multi-agent reinforcement learning. The approach leverages a two-level Q-learning architecture, and extends this framework from single-agent to multi-agent settings. We provide principled algorithms that incorporate a set of advisors by both evaluating the advisors at each state and subsequently using the advisors to guide action selection. We also provide theoretical convergence and sample complexity guarantees. Experimentally, we validate our approach in three different test-beds and show that our algorithms give better performances than baselines, can effectively integrate the combined expertise of different advisors, and learn to ignore bad advice.

Multi-Agent Advisor Q-Learning

In the last decade, there have been significant advances in multi-agent reinforcement learning (MARL) but there are still numerous challenges, such as high sample complexity and slow convergence to stable policies, that need to be overcome before wide-spread deployment is possible. However, many real-world environments already, in practice, deploy sub-optimal or heuristic approaches for generating policies. An interesting question which arises is how to best use such approaches as advisors to help improve reinforcement learning in multi-agent domains. In this paper, we provide a principled framework for incorporating action recommendations from online sub-optimal advisors in multi-agent settings. We describe the problem of ADvising Multiple Intelligent Reinforcement Agents (ADMIRAL) in nonrestrictive general-sum stochastic game environments and present two novel Q-learning based algorithms: ADMIRAL - Decision Making (ADMIRAL-DM) and ADMIRAL - Advisor Evaluation (ADMIRAL-AE), which allow us to improve learning by appropriately incorporating advice from an advisor (ADMIRAL-DM), and evaluate the effectiveness of an advisor (ADMIRAL-AE). We analyze the algorithms theoretically and provide fixed-point guarantees regarding their learning in general-sum stochastic games. Furthermore, extensive experiments illustrate that these algorithms: can be used in a variety of environments, have performances that compare favourably to other related baselines, can scale to large state-action spaces, and are robust to poor advice from advisors.

Investigation of Independent Reinforcement Learning Algorithms in Multi-Agent Environments

Independent reinforcement learning algorithms have no theoretical guarantees for finding the best policy in multi-agent settings. However, in practice, prior works have reported good performance with independent algorithms in some domains and bad performance in others. Moreover, a comprehensive study of the strengths and weaknesses of independent algorithms is lacking in the literature. In this paper, we carry out an empirical comparison of the performance of independent algorithms on four PettingZoo environments that span the three main categories of multi-agent environments, i.e., cooperative, competitive, and mixed. We show that in fully-observable environments, independent algorithms can perform on par with multi-agent algorithms in cooperative and competitive settings. For the mixed environments, we show that agents trained via independent algorithms learn to perform well individually, but fail to learn to cooperate with allies and compete with enemies. We also show that adding recurrence improves the learning of independent algorithms in cooperative partially observable environments.

The Effect of Q-function Reuse on the Total Regret of Tabular, Model-Free, Reinforcement Learning

Some reinforcement learning methods suffer from high sample complexity causing them to not be practical in real-world situations. $Q$-function reuse, a transfer learning method, is one way to reduce the sample complexity of learning, potentially improving usefulness of existing algorithms. Prior work has shown the empirical effectiveness of $Q$-function reuse for various environments when applied to model-free algorithms. To the best of our knowledge, there has been no theoretical work showing the regret of $Q$-function reuse when applied to the tabular, model-free setting. We aim to bridge the gap between theoretical and empirical work in $Q$-function reuse by providing some theoretical insights on the effectiveness of $Q$-function reuse when applied to the $Q$-learning with UCB-Hoeffding algorithm. Our main contribution is showing that in a specific case if $Q$-function reuse is applied to the $Q$-learning with UCB-Hoeffding algorithm it has a regret that is independent of the state or action space. We also provide empirical results supporting our theoretical findings.

Maximum Reward Formulation In Reinforcement Learning

Reinforcement learning (RL) algorithms typically deal with maximizing the expected cumulative return (discounted or undiscounted, finite or infinite horizon). However, several crucial applications in the real world, such as drug discovery, do not fit within this framework because an RL agent only needs to identify states (molecules) that achieve the highest reward within a trajectory and does not need to optimize for the expected cumulative return. In this work, we formulate an objective function to maximize the expected maximum reward along a trajectory, derive a novel functional form of the Bellman equation, introduce the corresponding Bellman operators, and provide a proof of convergence. Using this formulation, we achieve state-of-the-art results on the task of molecule generation that mimics a real-world drug discovery pipeline.

Multi Type Mean Field Reinforcement Learning

Mean field theory provides an effective way of scaling multiagent reinforcement learning algorithms to environments with many agents that can be abstracted by a virtual mean agent. In this paper, we extend mean field multiagent algorithms to multiple types. The types enable the relaxation of a core assumption in mean field games, which is that all agents in the environment are playing almost similar strategies and have the same goal. We conduct experiments on three different testbeds for the field of many agent reinforcement learning, based on the standard MAgents framework. We consider two different kinds of mean field games: a) Games where agents belong to predefined types that are known a priori and b) Games where the type of each agent is unknown and therefore must be learned based on observations. We introduce new algorithms for each type of game and demonstrate their superior performance over state of the art algorithms that assume that all agents belong to the same type and other baseline algorithms in the MAgent framework.

A review of machine learning applications in wildfire science and management

Artificial intelligence has been applied in wildfire science and management since the 1990s, with early applications including neural networks and expert systems. Since then the field has rapidly progressed congruently with the wide adoption of machine learning (ML) in the environmental sciences. Here, we present a scoping review of ML in wildfire science and management. Our objective is to improve awareness of ML among wildfire scientists and managers, as well as illustrate the challenging range of problems in wildfire science available to data scientists. We first present an overview of popular ML approaches used in wildfire science to date, and then review their use in wildfire science within six problem domains: 1) fuels characterization, fire detection, and mapping; 2) fire weather and climate change; 3) fire occurrence, susceptibility, and risk; 4) fire behavior prediction; 5) fire effects; and 6) fire management. We also discuss the advantages and limitations of various ML approaches and identify opportunities for future advances in wildfire science and management within a data science context. We identified 298 relevant publications, where the most frequently used ML methods included random forests, MaxEnt, artificial neural networks, decision trees, support vector machines, and genetic algorithms. There exists opportunities to apply more current ML methods (e.g., deep learning and agent based learning) in wildfire science. However, despite the ability of ML models to learn on their own, expertise in wildfire science is necessary to ensure realistic modelling of fire processes across multiple scales, while the complexity of some ML methods requires sophisticated knowledge for their application. Finally, we stress that the wildfire research and management community plays an active role in providing relevant, high quality data for use by practitioners of ML methods.