Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning

Jike Wang, Chang-Yu Hsieh, Mingyang Wang, Xiaorui Wang, Zhenxing Wu, Dejun Jiang, Benben Liao, Xujun Zhang, Bo Yang, Qiaojun He, Dongsheng Cao, Xi Chen, Tingjun Hou. Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning. Nat. Mach. Intell., 3(10):914-922, 2021. [doi]

Authors

Jike Wang

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Chang-Yu Hsieh

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Mingyang Wang

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Xiaorui Wang

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Zhenxing Wu

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Dejun Jiang

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Benben Liao

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Xujun Zhang

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Bo Yang

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Qiaojun He

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Dongsheng Cao

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Xi Chen

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Tingjun Hou

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