Consider learning a policy purely on the basis of demonstrated behavior---that is, with no access to reinforcement signals, no knowledge of transition dynamics, and no further interaction with the environment. This problem arises wherever live experimentation is costly, such as in healthcare. One solution is simply to retrofit existing algorithms for apprenticeship learning to work in the offline setting. But such an approach leans heavily on off-policy evaluation or offline model estimation, and can be indirect and inefficient. We argue that a good solution should be able to explicitly parameterize a policy (i.e.

A central challenge in this field is to generate molecules with specific properties while also producing a wide range of diverse candidates. Although advanced technologies such as transformer models and reinforcement learning have been applied in drug design, their potential has not been fully realized. Therefore, we propose MolRL-MGPT, a reinforcement learning algorithm with multiple GPT agents for drug molecular generation. To promote molecular diversity, we encourage the agents to collaborate in searching for desirable molecules in diverse directions. Our algorithm has shown promising results on the GuacaMol benchmark and exhibits efficacy in designing inhibitors against SARS-CoV-2 protein targets.

Offline methods for reinforcement learning have a potential to help bridge the gap between reinforcement learning research and real-world applications. They make it possible to learn policies from offline datasets, thus overcoming concerns associated with online data collection in the real-world, including cost, safety, or ethical concerns. In this paper, we propose a benchmark called RL Unplugged to evaluate and compare offline RL methods. RL Unplugged includes data from a diverse range of domains including games e.g., Atari benchmark) and simulated motor control problems (e.g., DM Control Suite). The datasets include domains that are partially or fully observable, use continuous or discrete actions, and have stochastic vs. deterministic dynamics.

Agents trained by reinforcement learning (RL) often fail to generalize beyond the environment they were trained in, even when presented with new scenarios that seem similar to the training environment. We study the query complexity required to train RL agents that generalize to multiple environments. Intuitively, tractable generalization is only possible when the environments are similar or close in some sense. To capture this, we introduce Weak Proximity, a natural structural condition that requires the environments to have highly similar transition and reward functions and share a policy providing optimal value. Despite such shared structure, we prove that tractable generalization is impossible in the worst case. This holds even when each individual environment can be efficiently solved to obtain an optimal linear policy, and when the agent possesses a generative model. Our lower bound applies to the more complex task of representation learning for efficient generalization to multiple environments. On the positive side, we introduce Strong Proximity, a strengthened condition which we prove is sufficient for efficient generalization.

Despite recent advances in the field of Offline Reinforcement Learning (RL), less attention has been paid to understanding the behaviors of learned RL agents. As a result, there remain some gaps in our understandings, i.e., why is one offline RL agent more performant than another? In this work, we first introduce a set of experiments to evaluate offline RL agents, focusing on three fundamental aspects: representations, value functions and policies. Counterintuitively, we show that a more performant offline RL agent can learn relatively low-quality representations and inaccurate value functions. Furthermore, we showcase that the proposed experiment setups can be effectively used to diagnose the bottleneck of offline RL agents. Inspired by the evaluation results, a novel offline RL algorithm is proposed by a simple modification of IQL and achieves SOTA performance. Finally, we investigate when a learned dynamics model is helpful to model-free offline RL agents, and introduce an uncertainty-based sample selection method to mitigate the problem of model noises. Code is available at: https://github.com/fuyw/RIQL.

To improve the sample efficiency of policy-gradient based reinforcement learning algorithms, we propose implicit distributional actor-critic (IDAC) that consists of a distributional critic, built on two deep generator networks (DGNs), and a semi-implicit actor (SIA), powered by a flexible policy distribution. We adopt a distributional perspective on the discounted cumulative return and model it with a state-action-dependent implicit distribution, which is approximated by the DGNs that take state-action pairs and random noises as their input. Moreover, we use the SIA to provide a semi-implicit policy distribution, which mixes the policy parameters with a reparameterizable distribution that is not constrained by an analytic density function. In this way, the policy's marginal distribution is implicit, providing the potential to model complex properties such as covariance structure and skewness, but its parameter and entropy can still be estimated. We incorporate these features with an off-policy algorithm framework to solve problems with continuous action space and compare IDAC with state-of-the-art algorithms on representative OpenAI Gym environments. We observe that IDAC outperforms these baselines in most tasks.

Learning heuristics for combinatorial optimization problems through graph neural networks have recently shown promising results on some classic NP-hard problems. These are single-level optimization problems with only one player. Multilevel combinatorial optimization problems are their generalization, encompassing situations with multiple players taking decisions sequentially. By framing them in a multi-agent reinforcement learning setting, we devise a value-based method to learn to solve multilevel budgeted combinatorial problems involving two players in a zero-sum game over a graph. Our framework is based on a simple curriculum: if an agent knows how to estimate the value of instances with budgets up to $B$, then solving instances with budget $B+1$ can be done in polynomial time regardless of the direction of the optimization by checking the value of every possible afterstate. Thus, in a bottom-up approach, we generate datasets of heuristically solved instances with increasingly larger budgets to train our agent. We report results close to optimality on graphs up to $100$ nodes and a $185 \times$ speedup on average compared to the quickest exact solver known for the Multilevel Critical Node problem, a max-min-max trilevel problem that has been shown to be at least $\Sigma_2^p$-hard.

We study multi-agent reinforcement learning (MARL) in a stochastic network of agents. The objective is to find localized policies that maximize the (discounted) global reward. In general, scalability is a challenge in this setting because the size of the global state/action space can be exponential in the number of agents. Scalable algorithms are only known in cases where dependencies are static, fixed and local, e.g., between neighbors in a fixed, time-invariant underlying graph. In this work, we propose a Scalable Actor Critic framework that applies in settings where the dependencies can be non-local and stochastic, and provide a finite-time error bound that shows how the convergence rate depends on the speed of information spread in the network. Additionally, as a byproduct of our analysis, we obtain novel finite-time convergence results for a general stochastic approximation scheme and for temporal difference learning with state aggregation, which apply beyond the setting of MARL in networked systems.

Reward is the driving force for reinforcement-learning agents. This paper is dedicated to understanding the expressivity of reward as a way to capture tasks that we would want an agent to perform. We frame this study around three new abstract notions of "task" that might be desirable: (1) a set of acceptable behaviors, (2) a partial ordering over behaviors, or (3) a partial ordering over trajectories. Our main results prove that while reward can express many of these tasks, there exist instances of each task type that no Markov reward function can capture. We then provide a set of polynomial-time algorithms that construct a Markov reward function that allows an agent to optimize tasks of each of these three types, and correctly determine when no such reward function exists. We conclude with an empirical study that corroborates and illustrates our theoretical findings.

Modern multi-agent reinforcement learning frameworks rely on centralized training and reward shaping to perform well. However, centralized training and dense rewards are not readily available in the real world. Current multi-agent algorithms struggle to learn in the alternative setup of decentralized training or sparse rewards. To address these issues, we propose a self-supervised intrinsic reward \textit{ELIGN - expectation alignment - } inspired by the self-organization principle in Zoology. Similar to how animals collaborate in a decentralized manner with those in their vicinity, agents trained with expectation alignment learn behaviors that match their neighbors' expectations.