Multi-objective synthesis planning by means of Monte Carlo Tree search

Multi-objective synthesis planning by means of Monte Carlo Tree search

We introduce a multi-objective search algorithm for retrosynthesis planning, based on a Monte Carlo Tree search formalism. The multi-objective search allows for combining diverse set of objectives without considering their scale or weighting factors. To benchmark this novel algorithm, we employ four...

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Bibliographic Details
Main Authors: Helen Lai, Christos Kannas, Alan Kai Hassen, Emma Granqvist, Annie M. Westerlund, Djork-Arné Clevert, Mike Preuss, Samuel Genheden
Format: Article
Language:English
Published: Elsevier 2025-06-01
Series:Artificial Intelligence in the Life Sciences
Subjects:
Monte Carlo Tree search
Pareto optimality
Multi-objective optimization
Reinforcement learning
Markov Decision Process
Policy network
Online Access:http://www.sciencedirect.com/science/article/pii/S2667318525000066
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