Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning
Jike Wang, Chang‐Yu Hsieh, Mingyang Wang, Xiaorui Wang, Zhenhua Wu, Dejun Jiang, Benben Liao, Xujun Zhang, Bo Yang, Qiaojun He, Dongsheng Cao, Xi Chen, Tingjun Hou
Topics & Concepts
Reinforcement learningComputer scienceGenerative grammarGenerative modelArtificial intelligenceChemical spaceTransformerMachine learningDrug discoveryChemistryEngineeringBiochemistryElectrical engineeringVoltageComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics