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physics.chem-ph2026
Designing the Haystack: Programmable Chemical Space for Generative Molecular Discovery
Yuchen Zhu, Donghai Zhao, Yangyang Zhang +10
Chemical space exploration underlies drug discovery, yet most generative models treat chemical space as a fixed, implicitly learned distribution, focusing on sampling molecules rat…
physics.chem-ph2025
BioScore: A Foundational Scoring Function For Diverse Biomolecular Complexes
Yuchen Zhu, Jihong Chen, Yitong Li +9
Structural assessment of biomolecular complexes is vital for translating molecular models into functional insights, shaping our understanding of biology and aiding drug discovery.…