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de novo design

4 papers

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Co-occurring keywords · papers mentioning both

molecular generation (2) drug design (2) chemical space (1) synthetic accessibility (1) drug development (1) pharmaceutical development (1) peptide binder (1) biomedical knowledge alignment (1) drug-likeness (1) large-scale in silico screening (1)

Papers

BounDr.E: Predicting Drug-likeness via Biomedical Knowledge Alignment and EM-like One-Class Boundary Optimization ICML 2025 Hotspot-Driven Peptide Design via Multi-Fragment Autoregressive Extension ICLR 2025 Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability NeurIPS 2024 Learning to Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning ICML 2020