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Found 2 papers, 2 papers with code
DirectMultiStep: Direct Route Generation for Multi-Step Retrosynthesis
Traditional computer-aided synthesis planning (CASP) methods rely on iterative single-step predictions, leading to exponential search space growth that limits efficiency and scalability.
ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation
We demonstrate the applicability of this methodology to targeted molecular generation by fine-tuning a GPT-based molecular generator toward a protein with FDA-approved small-molecule inhibitors, c-Abl kinase.
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