Thesis |https://caiyf03.github.io/publication_types/thesis/ThesisHugoBlox Kit (https://hugoblox.com)en-usThu, 01 May 2025 00:00:00 +0000https://caiyf03.github.io/media/icon_hu_702a800cd775dbac.pngThesishttps://caiyf03.github.io/publication_types/thesis/Structure-Based Drug Design via Diffusion Models Guided by Non-Differentiable Metricshttps://caiyf03.github.io/publications/ug-thesis-2025-diffusion-drug-design/Thu, 01 May 2025 00:00:00 +0000https://caiyf03.github.io/publications/ug-thesis-2025-diffusion-drug-design/<h2 id="method-overview">Method Overview</h2> <figure style="text-align: center; margin-bottom: 2rem;"> <img src="SPSA.png" alt="Zero-order Optimization via Gradient Approximation (SPSA)" style="width: 100%; max-width: 520px;" /> <figcaption style="margin-top: 0.5rem; font-size: 0.9rem; color: #555;"> <strong>Zero-order Optimization via Gradient Approximation (SPSA)</strong> </figcaption> </figure> <figure style="text-align: center;"> <img src="ATP.png" alt="Adaptive Trajectory Pruning (ATP)" style="width: 100%; max-width: 520px;" /> <figcaption style="margin-top: 0.5rem; font-size: 0.9rem; color: #555;"> <strong>Adaptive Trajectory Pruning (ATP)</strong> </figcaption> </figure>