From organic fragments to photoswitchable catalysts: the off-on structural re...

Structurally and conformationally diverse databases are needed to train accurate neural networks or kernel-based potentials capable of exploring the complex free energy...为训练能够探索复杂自由能……的精准神经网络与基于核的势能函数（kernel-based potentials），亟需构建兼具结构与构象多样性的数据库。