From a4a784fbe9e4df27cc9414fb46083a427d0907f6 Mon Sep 17 00:00:00 2001 From: NIKHIL THOTA Date: Thu, 28 Mar 2024 18:12:55 -0400 Subject: [PATCH] Update README.md --- README.md | 36 +++++++++++++++++++++++++----------- 1 file changed, 25 insertions(+), 11 deletions(-) diff --git a/README.md b/README.md index f7f0f2d..d0296fb 100644 --- a/README.md +++ b/README.md @@ -1,16 +1,30 @@ -[![Open in Codespaces](https://classroom.github.com/assets/launch-codespace-7f7980b617ed060a017424585567c406b6ee15c891e84e1186181d67ecf80aa0.svg)](https://classroom.github.com/open-in-codespaces?assignment_repo_id=14492939) -# Autograding Example: Python -This example project is written in Python, and tested with pytest. +Project 39 : Divide and Conquer : Local Gaussian Processes to design Covalent Organic Frameworks for Methane Deliverable Capacity +---------------- -## The assignment -The tests are failing right now because the method isn't outputting the correct string. Fixing this up will make the tests green. +In this project, we explore the use of local +Gaussian Process models to accelerate materials +discovery when the search spaces are very large. +We evaluate the performance of the framework on a +covalent organic framework (COF) dataset that consists +of 69,840 2D and 3D COFs [1]. This dataset replicates +some real-world scenarios wherein the search space +to explore is very large. In this test, we used an +initial training dataset of 680 points, i.e 10\% of +the total search space. These COF structures are +designed for methane storage and our optimization +target here is the deliverable capacity +(v STP/v) of the COF structure. -## Setup command +References: -See `postCreateCommand` from [`devcontainer.json`](.devcontainer/devcontainer.json). +[1] Deshwal, A.; Simon, C. M.; Doppa, J. R. Bayesian Optimization of Nanoporous Materials. Mol. Syst. Des. Eng. 2021, 6 (12), 1066–1086. https://doi.org/10.1039/D1ME00093D. -## Run command -`pytest` +
+ +Authors +---------------- + +Contributors can be found [here](https://github.com/AC-BO-Hackathon/project-localGPs_for_COF/graphs/contributors). + +
-## Notes -- pip's install path is not included in the PATH var by default, so without installing via `sudo -H`, pytest would be unaccessible.