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cs.LG2026
Generating Developable 3D Molecules via Pocket-Conditioned Diffusion and Property-Aware Optimization
Ruoxi Gao, Jiangweizhi Peng, Ziqi Chen +10
Drug discovery and development is time-consuming and resource-intensive, motivating computational approaches such as diffusion models for de novo drug design. Many such models foll…
cs.LG2026
PACEvolve++: Improving Test-time Learning for Evolutionary Search Agents
Minghao Yan, Bo Peng, Benjamin Coleman +11
Large language models have become drivers of evolutionary search, but most systems rely on a fixed, prompt-elicited policy to sample next candidates. This limits adaptation in prac…