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old filename: 1259_388463.pdf"},{"label":"Author-supplied Keywords","value":["ML","AI","Diffusion","Cancer","p53","Machine","Learning","Guidance","Sampling","Generation"]},{"label":"Degree","value":["Bachelor of Arts with Departmental Honors"]},{"label":"Description","value":"

This thesis investigates whether the sampling of a target-aware molecular diffusion model can be improved by applying guidance from an external scoring function. Using TargetDiff on mutant p53 Y220C, we train a surrogate affinity model from docked generated molecules and test whether it can guide reverse diffusion toward samples with higher binding affinity.

Although the surrogate is able to predict affinity well on clean molecules, the improvement it has on generation is limited. To better understand this behavoir, we introduce PolyGen2D, a controlled synthetic testbed for studying guidance in a simpler coordinate-based diffusion setting. The results suggest that guidance is useful when the guidance model is compatible with the noisy intermediate states encountered during reverse diffusion.

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