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fix cyclic hallucination weights
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sokrypton committed Mar 11, 2023
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10 changes: 8 additions & 2 deletions af/examples/af_cyc_design.ipynb
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"id": "OA2k3sAYuiXe"
},
"source": [
"#AfCysDesign (WIP)\n",
"Backprop through AlphaFold for protein design with cyclic support\n"
"#af_cys_design\n",
"\n",
"**Cyclic peptide structure prediction and design using AlphaFold**\n",
"\n",
"Stephen Rettie, Katelyn Campbell, Asim Bera, Alex Kang, Simon Kozlov, Joshmyn De La Cruz, Victor Adebomi, Guangfeng Zhou, Frank DiMaio, Sergey Ovchinnikov, Gaurav Bhardwaj\n",
"\n",
"doi: https://doi.org/10.1101/2023.02.25.529956\n"
]
},
{
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"# pre-design with gumbel initialization and softmax activation\n",
"af_model.restart(mode=\"gumbel\")\n",
"af_model.set_opt(\"con\", binary=True, cutoff=21.6875, num=af_model._len, seqsep=0)\n",
"af_model.set_weights(pae=1, plddt=1, con=0.5)\n",
"af_model.design_soft(50)\n",
"\n",
"# three stage design \n",
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