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Retrosynthetic planning is a fundamental problem in chemistry for finding a pathway of reactions to synthesize a target molecule. Recently, search algorithms have shown promising results for solving this problem by using deep neural networks (DNNs) to expand their candidate solutions, i.e., adding new reactions to reaction pathways. However, the existing works on this line are suboptimal; the retrosynthetic planning problem requires the reaction pathways to be (a) represented by real-world reactions and (b) executable using building block molecules, yet the DNNs expand reaction pathways without fully incorporating such requirements. Motivated by this, we propose an end-to-end framework for directly training the DNNs towards generating reaction pathways with the desirable properties. Our main idea is based on a self-improving procedure that trains the model to imitate successful trajectories found by itself. We also propose a novel reaction augmentation scheme based on a forward reaction model. Our experiments demonstrate that our scheme significantly improves the success rate of solving the retrosynthetic problem from 86.84% to 96.32% while maintaining the performance of DNN for predicting valid reactions.
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Retrosynthetic planning is a critical task in organic chemistry which identifies a series of reactions that can lead to the synthesis of a target product. The vast number of possible chemical transformations makes the size of the search space very big, and retrosynthetic planning is challenging even for experienced chemists. However, existing methods either require expensive return estimation by rollout with high variance, or optimize for search speed rather than the quality. In this paper, we propose Retro*, a neural-based A*-like algorithm that finds high-quality synthetic routes efficiently. It maintains the search as an AND-OR tree, and learns a neural search bias with off-policy data. Then guided by this neural network, it performs best-first search efficiently during new planning episodes. Experiments on benchmark USPTO datasets show that, our proposed method outperforms existing state-of-the-art with respect to both the success rate and solution quality, while being more efficient at the same time.
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Reinforcement learning allows solving complex tasks, however, the learning tends to be task-specific and the sample efficiency remains a challenge. We present Plan2Explore, a self-supervised reinforcement learning agent that tackles both these challenges through a new approach to self-supervised exploration and fast adaptation to new tasks, which need not be known during exploration. During exploration, unlike prior methods which retrospectively compute the novelty of observations after the agent has already reached them, our agent acts efficiently by leveraging planning to seek out expected future novelty. After exploration, the agent quickly adapts to multiple downstream tasks in a zero or a few-shot manner. We evaluate on challenging control tasks from high-dimensional image inputs. Without any training supervision or task-specific interaction, Plan2Explore outperforms prior self-supervised exploration methods, and in fact, almost matches the performances oracle which has access to rewards. Videos and code at https://ramanans1.github.io/plan2explore/
A generalist robot must be able to complete a variety of tasks in its environment. One appealing way to specify each task is in terms of a goal observation. However, learning goal-reaching policies with reinforcement learning remains a challenging problem, particularly when hand-engineered reward functions are not available. Learned dynamics models are a promising approach for learning about the environment without rewards or task-directed data, but planning to reach goals with such a model requires a notion of functional similarity between observations and goal states. We present a self-supervised method for model-based visual goal reaching, which uses both a visual dynamics model as well as a dynamical distance function learned using model-free reinforcement learning. Our approach learns entirely using offline, unlabeled data, making it practical to scale to large and diverse datasets. In our experiments, we find that our method can successfully learn models that perform a variety of tasks at test-time, moving objects amid distractors with a simulated robotic arm and even learning to open and close a drawer using a real-world robot. In comparisons, we find that this approach substantially outperforms both model-free and model-based prior methods. Videos and visualizations are available here: http://sites.google.com/berkeley.edu/mbold.
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