Token-Mol 1.0: tokenized drug design with large language models
Token-Mol is presented, a token-only 3D drug design model that encodes both 2D and 3D structural information, along with molecular properties, into discrete tokens, which introduces a Gaussian cross-entropy loss function tailored for regression tasks, enabling superior performance across multiple downstream applications.
Ji-Ke Wang, Rui Qin, Mingyang Wang et al.
· Nature Communications · 30 citations
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