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Pytorch implementation for "Integrating Diffusion Models and Molecular Modeling for PARP1 Inhibitors Generation", submited in Journal of Biomolecular Structure & Dynamics This repository combines ...

避免“工具崇拜”：优先掌握2-3个核心工具（如Python+PyTorch+Pandas），再逐步扩展。 人工智能的入门门槛已大幅降低，选择合适的工具组合，每个人都能在这场技术革命中找到自己的位置。