General-purpose LLMs can satisfy simple local 3D constraints such as anchor fragments and pharmacophores, but their unoptimized poses dock much worse than those from specialized diffusion models.
nach0-pc: Multi-task language model with molecular point cloud encoder.Proceedings of the AAAI Conference on Artificial Intelligence, 39(23): 24357–24365, Apr
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Do Language Models Dream of Binding Molecules? Benchmarking LLMs under Spatial Constraints
General-purpose LLMs can satisfy simple local 3D constraints such as anchor fragments and pharmacophores, but their unoptimized poses dock much worse than those from specialized diffusion models.