dimenet:DimeNet和DimeNet ++模型，如“分子图的定向消息传递”（ICLR 2020）和“快速和不确定性的非...
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dimenet:DimeNet和DimeNet ++模型，如“分子图的定向消息传递”（ICLR 2020）和“快速和不确定性的非平衡分子的定向消息传递”（NeurIPS-W 2020）中所建议 （145个子文件） 
checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B checkpoint 65B ckpt.data-00000-of-00002 28KB ckpt.data-00000-of-00002 28KB ckpt.data-00000-of-00002 28KB ckpt.data-00000-of-00002 28KB ckpt.data-00000-of-00002 28KB ckpt.data-00000-of-00002 28KB ckpt.data-00000-of-00002 28KB ckpt.data-00000-of-00002 28KB ckpt.data-00000-of-00002 28KB ckpt.data-00000-of-00002 28KB ckpt.data-00000-of-00002 28KB ckpt.data-00000-of-00002 22KB ckpt.data-00000-of-00002 22KB ckpt.data-00000-of-00002 22KB ckpt.data-00000-of-00002 22KB ckpt.data-00000-of-00002 22KB ckpt.data-00000-of-00002 22KB ckpt.data-00000-of-00002 22KB ckpt.data-00000-of-00002 22KB ckpt.data-00000-of-00002 22KB ckpt.data-00000-of-00002 22KB ckpt.data-00000-of-00002 22KB ckpt.data-00001-of-00002 8.01MB ckpt.data-00001-of-00002 8.01MB ckpt.data-00001-of-00002 8.01MB ckpt.data-00001-of-00002 8.01MB ckpt.data-00001-of-00002 8.01MB ckpt.data-00001-of-00002 8.01MB ckpt.data-00001-of-00002 8.01MB ckpt.data-00001-of-00002 8.01MB ckpt.data-00001-of-00002 8.01MB ckpt.data-00001-of-00002 8.01MB ckpt.data-00001-of-00002 8.01MB ckpt.data-00001-of-00002 7.19MB ckpt.data-00001-of-00002 7.19MB ckpt.data-00001-of-00002 7.19MB ckpt.data-00001-of-00002 7.19MB ckpt.data-00001-of-00002 7.19MB ckpt.data-00001-of-00002 7.19MB ckpt.data-00001-of-00002 7.19MB ckpt.data-00001-of-00002 7.19MB ckpt.data-00001-of-00002 7.19MB ckpt.data-00001-of-00002 7.19MB ckpt.data-00001-of-00002 7.19MB .gitignore 100B ckpt.index 13KB ckpt.index 13KB ckpt.index 13KB ckpt.index 13KB ckpt.index 13KB ckpt.index 13KB ckpt.index 13KB ckpt.index 13KB ckpt.index 13KB ckpt.index 13KB ckpt.index 13KB ckpt.index 10KB ckpt.index 10KB ckpt.index 10KB ckpt.index 10KB ckpt.index 10KB ckpt.index 10KB ckpt.index 10KB ckpt.index 10KB ckpt.index 10KB ckpt.index 10KB ckpt.index 10KB train.ipynb 15KB predict.ipynb 9KB LICENSE.md 8KB README.md 4KB qm9_eV.npz 79.94MB best_loss.npz 1KB best_loss.npz 1KB best_loss.npz 1KB best_loss.npz 1KB best_loss.npz 1KB best_loss.npz 1KB共 145 条
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