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Register a new userCuriosity in exploring chemical space: Intrinsic rewards for deep molecular reinforcement learning
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Added by
Mario Krenn
Publication date
2020
fields
Informatics Engineering
and research's language is
English
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Computer-aided design of molecules has the potential to disrupt the field of drug and material discovery. Machine learning, and deep learning, in particular, have been topics where the field has been developing at a rapid pace. Reinforcement learning is a particularly promising approach since it allows for molecular design without prior knowledge. However, the search space is vast and efficient exploration is desirable when using reinforcement learning agents. In this study, we propose an algorithm to aid efficient exploration. The algorithm is inspired by a concept known in the literature as curiosity. We show on three benchmarks that a curious agent finds better performing molecules. This indicates an exciting new research direction for reinforcement learning agents that can explore the chemical space out of their own motivation. This has the potential to eventually lead to unexpected new molecules that no human has thought about so far.
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Learning effective policies for sparse objectives is a key challenge in Deep Reinforcement Learning (RL). A common approach is to design task-related dense rewards to improve task learnability. While such rewards are easily interpreted, they rely on heuristics and domain expertise. Alternate approaches that train neural networks to discover dense surrogate rewards avoid heuristics, but are high-dimensional, black-box solutions offering little interpretability. In this paper, we present a method that discovers dense rewards in the form of low-dimensional symbolic trees - thus making them more tractable for analysis. The trees use simple functional operators to map an agents observations to a scalar reward, which then supervises the policy gradient learning of a neural network policy. We test our method on continuous action spaces in Mujoco and discrete action spaces in Atari and Pygame environments. We show that the discovered dense rewards are an effective signal for an RL policy to solve the benchmark tasks. Notably, we significantly outperform a widely used, contemporary neural-network based reward-discovery algorithm in all environments considered.
Solving tasks with sparse rewards is one of the most important challenges in reinforcement learning. In the single-agent setting, this challenge is addressed by introducing intrinsic rewards that motivate agents to explore unseen regions of their state spaces; however, applying these techniques naively to the multi-agent setting results in agents exploring independently, without any coordination among themselves. Exploration in cooperative multi-agent settings can be accelerated and improved if agents coordinate their exploration. In this paper we introduce a framework for designing intrinsic rewards which consider what other agents have explored such that the agents can coordinate. Then, we develop an approach for learning how to dynamically select between several exploration modalities to maximize extrinsic rewards. Concretely, we formulate the approach as a hierarchical policy where a high-level controller selects among sets of policies trained on diverse intrinsic rewards and the low-level controllers learn the action policies of all agents under these specific rewards. We demonstrate the effectiveness of the proposed approach in cooperative domains with sparse rewards where state-of-the-art methods fail and challenging multi-stage tasks that necessitate changing modes of coordination.
We propose a unified mechanism for achieving coordination and communication in Multi-Agent Reinforcement Learning (MARL), through rewarding agents for having causal influence over other agents actions. Causal influence is assessed using counterfactual reasoning. At each timestep, an agent simulates alternate actions that it could have taken, and computes their effect on the behavior of other agents. Actions that lead to bigger changes in other agents behavior are considered influential and are rewarded. We show that this is equivalent to rewarding agents for having high mutual information between their actions. Empirical results demonstrate that influence leads to enhanced coordination and communication in challenging social dilemma environments, dramatically increasing the learning curves of the deep RL agents, and leading to more meaningful learned communication protocols. The influence rewards for all agents can be computed in a decentralized way by enabling agents to learn a model of other agents using deep neural networks. In contrast, key previous works on emergent communication in the MARL setting were unable to learn diverse policies in a decentralized manner and had to resort to centralized training. Consequently, the influence reward opens up a window of new opportunities for research in this area.
Over the last decade, there has been significant progress in the field of machine learning for de novo drug design, particularly in deep generative models. However, current generative approaches exhibit a significant challenge as they do not ensure that the proposed molecular structures can be feasibly synthesized nor do they provide the synthesis routes of the proposed small molecules, thereby seriously limiting their practical applicability. In this work, we propose a novel forward synthesis framework powered by reinforcement learning (RL) for de novo drug design, Policy Gradient for Forward Synthesis (PGFS), that addresses this challenge by embedding the concept of synthetic accessibility directly into the de novo drug design system. In this setup, the agent learns to navigate through the immense synthetically accessible chemical space by subjecting commercially available small molecule building blocks to valid chemical reactions at every time step of the iterative virtual multi-step synthesis process. The proposed environment for drug discovery provides a highly challenging test-bed for RL algorithms owing to the large state space and high-dimensional continuous action space with hierarchical actions. PGFS achieves state-of-the-art performance in generating structures with high QED and penalized clogP. Moreover, we validate PGFS in an in-silico proof-of-concept associated with three HIV targets. Finally, we describe how the end-to-end training conceptualized in this study represents an important paradigm in radically expanding the synthesizable chemical space and automating the drug discovery process.
Active reinforcement learning (ARL) is a variant on reinforcement learning where the agent does not observe the reward unless it chooses to pay a query cost c > 0. The central question of ARL is how to quantify the long-term value of reward information. Even in multi-armed bandits, computing the value of this information is intractable and we have to rely on heuristics. We propose and evaluate several heuristic approaches for ARL in multi-armed bandits and (tabular) Markov decision processes, and discuss and illustrate some challenging aspects of the ARL problem.
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