Towards efficient discovery of green synthetic pathways with Monte Carlo tree search and reinforcement learning
Xiaoxue Wang(South China Agricultural University), Klavs F. Jensen(Massachusetts Institute of Technology), Hanyu Gao(Massachusetts Institute of Technology), Regina Barzilay(Massachusetts Institute of Technology), Connor W. Coley(Massachusetts Institute of Technology), Yiming Mo(Zhejiang Lab), Yujie Qian(Hohai University)
Cited by 70
Related Papers
De novo design of protein structure and function with RFdiffusion
|Nature|2023|1.9k
Scientific discovery in the age of artificial intelligence
|Nature|2023|1.6k
A robotic platform for flow synthesis of organic compounds informed by AI planning
|Science|2019|1.1k
On-demand continuous-flow production of pharmaceuticals in a compact, reconfigurable system
|Science|2016|936
A graph-convolutional neural network model for the prediction of chemical reactivity
|Chemical Science|2018|695