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We propose D-DOIT (Discrete Doob-Oriented Inference-time Transformation), a training-free and efficient adaptation method for discrete diffusion models with generic rewards. D-DOIT formulates adaptation as sampling from a reward-tilted target distribution and realizes this transport through Doob's h-transform of the di...
Lead optimization in drug discovery requires iteratively refining molecular candidates while preserving structural similarity to the original compound. Since each evaluation is costly, sample efficiency, the ability to achieve strong performance with limited oracle calls, becomes critical. Existing methods, from geneti...
Lead optimization in drug discovery requires iteratively refining molecular candidates while preserving structural similarity to the original compound. Since each evaluation is costly, sample efficiency, the ability to achieve strong performance with limited oracle calls, becomes critical. Existing methods, from geneti...
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