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Reinforcement learning steers generative crystal design

delete2026-08-03
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PRE
AI
Z
Zhendong Cao *
L
Lei Wang *
DOI:10.1038/s42256-026-01282-0delete
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Abstract

Abstract

En 中文
Generative machine learning methods have led to progress in crystal discovery, but cannot fully explore the space of material candidates that are both novel and useful. A reinforcement learning-based method steers candidate generation to these areas, enabling the design of novel functional materials.

Journal

Nature Machine Intelligence cover
Nature Machine Intelligence
IF:
23.9
Papers:
1.3K
Citations:
1.5W

Organization

C
chinese academy of sciences
Scholars:
54.9W
Papers: 44.5W
Citations: 703
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