Update README.md

README.md

@@ -4,7 +4,8 @@ license: mit
 
 # Timewarp datasets
 
-This dataset contains molecular dynamics simulation data that was used to train the neural networks in the NeurIPS 2023 paper [Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics](https://arxiv.org/abs/2302.01170).
+This dataset contains molecular dynamics simulation data that was used to train the neural networks in the NeurIPS 2023 paper [Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics](https://arxiv.org/abs/2302.01170) by Leon Klein, Andrew Y. K. Foong, Tor Erlend Fjelde, Bruno Mlodozeniec, Marc Brockschmidt, Sebastian Nowozin, Frank Noé, and Ryota Tomioka.
+Please see the [accompanying GitHub repository](https://github.com/microsoft/timewarp).
 
 This dataset consists of many molecular dynamics trajectories of small peptides (2-4 amino acids) simulated with an implicit water force field. 
 For each protein two files are available:
@@ -50,3 +51,40 @@ This folder contains a data set of all-atom molecular dynamics trajectories for
 The data set is split into 1500 tetra-peptides in the train set, 400 in validation, and 433 in test.
 Each peptide in the train set is simulated for 50ns using classical molecular dynamics and the
 water is simulated using an implicit water model. Each other peptide is simulated for 500ns.
+
+## Responsible AI FAQ
+- What is Timewarp? 
+     - 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.
+- What can Timewarp do?  
+    - Timewarp can be used to sample from the equilibrium distribution of small peptides.
+- What is/are Timewarp’s intended use(s)? 
+    - Timewarp is intended for machine learning and molecular dynamics research purposes only.
+- How was Timewarp evaluated? What metrics are used to measure performance? 
+    - Timewarp was evaluated by comparing the speed of molecular dynamics sampling with standard molecular dynamics systems that rely on numerical integration. Timewarp is sometimes faster than these standard systems.
+- What are the limitations of Timewarp? How can users minimize the impact of Timewarp’s limitations when using the system? 
+    - As a research project, Timewarp has many limitations. The main ones are that it only works for very small peptides (2-4 amino acids), and that it does not lead to a wall-clock speed up for many peptides. 
+- What operational factors and settings allow for effective and responsible use of Timewarp? 
+    - Timewarp should be used purely for research purposes only.
+
+
+## Contributing
+
+This project welcomes contributions and suggestions.  Most contributions require you to agree to a
+Contributor License Agreement (CLA) declaring that you have the right to, and actually do, grant us
+the rights to use your contribution. For details, visit https://cla.opensource.microsoft.com.
+
+When you submit a pull request, a CLA bot will automatically determine whether you need to provide
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+provided by the bot. You will only need to do this once across all repos using our CLA.
+
+This project has adopted the [Microsoft Open Source Code of Conduct](https://opensource.microsoft.com/codeofconduct/).
+For more information see the [Code of Conduct FAQ](https://opensource.microsoft.com/codeofconduct/faq/) or
+contact [[email protected]](mailto:[email protected]) with any additional questions or comments.
+
+## Trademarks
+
+This project may contain trademarks or logos for projects, products, or services. Authorized use of Microsoft 
+trademarks or logos is subject to and must follow 
+[Microsoft's Trademark & Brand Guidelines](https://www.microsoft.com/en-us/legal/intellectualproperty/trademarks/usage/general).
+Use of Microsoft trademarks or logos in modified versions of this project must not cause confusion or imply Microsoft sponsorship.
+Any use of third-party trademarks or logos are subject to those third-party's policies.