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

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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]

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