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cs.LG2025
GP-MoLFormer-Sim: Test Time Molecular Optimization through Contextual Similarity Guidance
Jiri Navratil, Jarret Ross, Payel Das +4
The ability to design molecules while preserving similarity to a target molecule and/or property is crucial for various applications in drug discovery, chemical design, and biology…
cs.LG2024
Attribute Graphs Underlying Molecular Generative Models: Path to Learning with Limited Data
Samuel C. Hoffman, Payel Das, Karthikeyan Shanmugam +2
Training generative models that capture rich semantics of the data and interpreting the latent representations encoded by such models are very important problems in un-/self-superv…