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PKM2 protein bound to a small-molecule inhibitor. We used particle images and pose metadata from the CESPED benchmark (https://arxiv.org/abs/2311.06194), with 187,964 particles for training and 23,496 for validation. Images were provided at 222 x 222 pixels and were upsampled to 256 x 256 via bicubic interpolation prior to model input to match the dimensional requirements of our DDPM framework. We verified that this upsampling had no adverse effect on the structural information, as comparable 3D volume resolutions were obtained before and after upsampling.
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