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README.md
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@@ -52,6 +52,11 @@ The data set is split into 1500 tetra-peptides in the train set, 400 in validati
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Each peptide in the train set is simulated for 50ns using classical molecular dynamics and the
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water is simulated using an implicit water model. Each other peptide is simulated for 500ns.
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## Responsible AI FAQ
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- What is Timewarp?
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- Timewarp is a neural network that predicts the future 3D positions of a small peptide (2- 4 amino acids) based on its current state. It is a research project that investigates using deep learning to accelerate molecular dynamics simulations.
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Each peptide in the train set is simulated for 50ns using classical molecular dynamics and the
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water is simulated using an implicit water model. Each other peptide is simulated for 500ns.
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## Model training and checkpoints
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Model checkpoints and config files are also included, and source code for training the model can be found [here](https://github.com/microsoft/timewarp).
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## Responsible AI FAQ
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- What is Timewarp?
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- Timewarp is a neural network that predicts the future 3D positions of a small peptide (2- 4 amino acids) based on its current state. It is a research project that investigates using deep learning to accelerate molecular dynamics simulations.
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