Evaluation of reinforcement learning in transformer-based molecular design.

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作者： Jiazhen,He ^[1] ; Alessandro,Tibo ^[2] ; Jon Paul,Janet ^[2] ; Eva,Nittinger ^[3] ; Christian,Tyrchan ^[3] ; Werngard,Czechtizky ^[3] ; Ola,Engkvist ^[4]

作者单位： Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden. jiazhen.he@astrazeneca.com. ^[1] Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden. ^[2] Medicinal Chemistry, Research and Early Development, Respiratory and Immunology (R&I), BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden. ^[3] Molecular AI, Discovery Sciences, R&D, AstraZeneca, Gothenburg, Sweden.;Department of Computer Science and Engineering, Chalmers University of Technology, Gothenburg, Sweden. ^[4]

关键词 Generative model Molecular optimization QSAR Reinforcement learning Scaffold discovery Tanimoto similarity Transformer

DOI 10.1186/s13321-024-00887-0

PMID 39118113

发布时间 2024-08-11

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