From 8db99ca748c26162bfe1955cb3dac930d5d6e55e Mon Sep 17 00:00:00 2001
From: "Xiang, Yan" <yan.xiang@duke.edu>
Date: Thu, 16 Nov 2023 13:55:03 -0500
Subject: [PATCH] Update README.md

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 README.md | 2 +-
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 # ALMS (Active Learning Molecular Simulation)
-ALMS is a program designed to generate large-scale molecular property data sets using machine learning and computational chemistry techniques. 
+ALMS is a program designed to generate large-scale molecular property data sets using machine learning and computational chemistry techniques. [Efficient Exploration of Chemical Compound Space Using Active Learning for Prediction of Thermodynamic Properties of Alkane Molecules](https://pubs.acs.org/doi/full/10.1021/acs.jcim.3c01430).
 
 It contains three main parts.
 - Active Learning ([Gaussian Process Regression, Marginalized Graph Kernel](https://github.com/xiangyan93/Chem-Graph-Kernel-Machine)).