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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
AgentDS Technical Report: Benchmarking the Future of Human-AI Collaboration in Domain-Specific Data Science
An Luo, Jin Du, Xun Xian +12
Data science plays a critical role in transforming complex data into actionable insights across numerous domains. Recent developments in large language models (LLMs) and artificial…