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-[2023/02/01] Our paper has been accepted by ICLR'2023! We have released the pretrained model weights [here](https://zenodo.org/record/7593637).
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-[2022/11/20] We add the scheduler in the `downstream.py` and provide the config file for training GearNet-Edge with single GPU on EC. Now you can reproduce the results in the paper.
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## Overview
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This codebase is based on PyTorch and [TorchDrug] ([TorchProtein](https://torchprotein.ai)).
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It supports training and inference with multiple GPUs.
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The documentation and implementation of our methods can be found in the [docs](https://torchdrug.ai/docs/) of TorchDrug.
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To adapt our model in your setting, you can follow the step-by-step [tuorials](https://torchprotein.ai/tutorials) in TorchProtein.
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To adapt our model in your setting, you can follow the step-by-step [tutorials](https://torchprotein.ai/tutorials) in TorchProtein.
You can find the pretrained model weights [here](https://zenodo.org/record/7593637), including those pretrained with [Multiview Contrast](https://zenodo.org/record/7593637/files/mc_gearnet_edge.pth), [Residue Type Prediction](https://zenodo.org/record/7593637/files/attr_gearnet_edge.pth), [Distance Prediction](https://zenodo.org/record/7593637/files/distance_gearnet_edge.pth), [Angle Prediction](https://zenodo.org/record/7593637/files/angle_gearnet_edge.pth) and [Dihedral Prediction](https://zenodo.org/record/7593637/files/dihedral_gearnet_edge.pth).
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## Results
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Here are the results of GearNet w/ and w/o pretraining on standard benchmark datasets. **All the results are obtained with 4 A100 GPUs (40GB). Note results may be slightly different if the model is trained with 1 GPU and/or a smaller batch size. For EC and GO, the provided config files are for 4 GPUs with batch size 2 on each one. If you run the model on 1 GPU, you should set the batch size as 8.**
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