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MolOpt:使用多代理增强学习的自主分子几何优化

Rohit Modee1, Sarvesh Mehta1, Siddhartha Laghuvarapu1

  • 1Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad 500032, India.

The journal of physical chemistry. B
|November 28, 2023
PubMed
概括

MolOpt使用多剂增强学习 (MARL) 来自主优化分子几何形状. 这个学习优化器在没有手动调整的情况下执行分子几何优化 (MGO),显示了推进该领域的潜力.

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