Practical Massively Parallel Monte-Carlo Tree Search Applied to Molecular Design

Xiufeng Yang, Tanuj Aasawat, Kazuki Yoshizoe

Keywords: parallel Monte Carlo Tree Search (MCTS), Upper Confidence bound applied to Trees (UCT), molecular design

Abstract: It is common practice to use large computational resources to train neural networks, known from many examples, such as reinforcement learning applications. However, while massively parallel computing is often used for training models, it is rarely used to search solutions for combinatorial optimization problems. This paper proposes a novel massively parallel Monte-Carlo Tree Search (MP-MCTS) algorithm that works efficiently for a 1,000 worker scale on a distributed memory environment using multiple compute nodes and applies it to molecular design. This paper is the first work that applies distributed MCTS to a real-world and non-game problem. Existing works on large-scale parallel MCTS show efficient scalability in terms of the number of rollouts up to 100 workers. Still, they suffer from the degradation in the quality of the solutions. MP-MCTS maintains the search quality at a larger scale. By running MP-MCTS on 256 CPU cores for only 10 minutes, we obtained candidate molecules with similar scores to non-parallel MCTS running for 42 hours. Moreover, our results based on parallel MCTS (combined with a simple RNN model) significantly outperform existing state-of-the-art work. Our method is generic and is expected to speed up other applications of MCTS.

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One-sentence Summary: Novel massively parallel MCTS achieves state-of-the-art score in molecular design benchmark.